<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258959</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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="2.55222"
                        y3="-2.47528"
                        z3="-0.06431"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.41171"
                        y3="0.00814"
                        z3="-1.4235"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.28753"
                        y3="-0.5078"
                        z3="0.05044"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.58045"
                        y3="-0.25797"
                        z3="-0.12977"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.76829"
                        y3="0.88427"
                        z3="0.57171"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.62872"
                        y3="0.06428"
                        z3="-1.17248"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.37919"
                        y3="-1.5146"
                        z3="0.69522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.31479"
                        y3="0.76108"
                        z3="-0.76542"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.06534"
                        y3="-0.8191"
                        z3="1.10339"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.59955"
                        y3="-1.12953"
                        z3="-0.30569"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.93875"
                        y3="0.17508"
                        z3="0.08717"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.95218"
                        y3="-0.80793"
                        z3="0.10307"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32377"
                        y3="1.52395"
                        z3="0.20734"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.65164"
                        y3="-0.03211"
                        z3="-0.47031"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.29871"
                        y3="-0.46687"
                        z3="0.23737"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.67153"
                        y3="1.86789"
                        z3="0.33215"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.65931"
                        y3="0.87879"
                        z3="0.35099"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.31709"
                        y3="0.80894"
                        z3="-1.6276"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.41844"
                        y3="-0.70559"
                        z3="-1.94848"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.15162"
                        y3="-2.37873"
                        z3="0.03173"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.88042"
                        y3="-1.91196"
                        z3="1.60333"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.18836"
                        y3="1.1572"
                        z3="-1.67467"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.53641"
                        y3="1.62173"
                        z3="-0.09721"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.26961"
                        y3="-0.03135"
                        z3="1.86171"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.61522"
                        y3="-1.56101"
                        z3="1.57372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.5798"
                        y3="-1.73928"
                        z3="-1.23846"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.93145"
                        y3="-1.81771"
                        z3="0.50469"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.57104"
                        y3="2.3100"
                        z3="0.20882"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.06231"
                        y3="-1.24588"
                        z3="0.24512"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.95308"
                        y3="2.91716"
                        z3="0.41997"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.70795"
                        y3="1.15274"
                        z3="0.45124"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.38777"
                        y3="1.67335"
                        z3="0.46554"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.03278"
                        y3="0.98449"
                        z3="1.25585"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C12H16ClN3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.60089999999985</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/C12H16ClN3O/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,6,7,8,9,10,12,11,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s1s11;s11;s2s5s10;s12;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s17;s5;s5;/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-26452.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=000258959.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">000258959</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 14 6 7 10 8 9 11 14 32 33 8 18 19 9 20 21 22 23 24 25 14 26 27 12 13 15 16 28 17 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7228 1.2198 1.5023 1.5015 1.4949 1.498 1.5009 1.4421 1.3925 1.0088 1.0095 1.542 1.1115 1.1131 1.5416 1.113 1.1108 1.1121 1.1119 1.1124 1.1112 1.5292 1.1146 1.1138 1.4119 1.4079 1.3955 1.3965 1.0883 1.3978 1.0909 1.398 1.0899 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 7 8 8 9 14 14 32 3 3 3 8 8 18 3 3 3 9 9 20 4 4 4 6 6 22 4 4 4 7 7 24 3 3 3 14 14 26 4 4 12 1 1 11 11 11 16 2 2 5 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 10 10 9 11 11 32 33 33 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 14 26 27 26 27 27 12 13 13 11 15 15 16 28 28 5 10 10 17 29 29 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">109.8531 110.4467 110.755 110.2333 114.9902 113.2004 119.1717 120.7579 116.1734 109.3217 108.4717 112.7655 109.4553 109.6089 107.1512 109.0729 112.8499 108.5394 109.5035 109.2388 107.5715 108.2921 108.594 112.9961 109.3076 109.7905 107.8063 108.5319 111.9853 109.503 110.0901 109.44 107.2626 109.3302 114.2895 110.1927 108.3438 108.4662 106.0319 117.9489 123.9269 118.0199 120.4026 118.0266 121.5666 120.4976 120.1952 119.3065 120.7189 122.4467 116.702 119.4743 120.1044 120.4195 120.5875 119.5767 119.8352 119.8515 119.8901 120.2582</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 32 32 33 33 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 26 26 27 27 4 4 13 13 4 4 12 12 1 1 11 11 11 11 28 28 12 12 29 29 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">8 18 19 8 18 19 9 20 21 9 20 21 14 26 27 14 26 27 6 22 23 6 22 23 7 24 25 7 24 25 12 13 12 13 2 10 2 10 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 2 5 2 5 2 5 1 15 1 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-60.4146 -179.7056 61.7811 177.1252 57.8343 -60.6791 60.2584 -61.6818 179.1843 -177.4643 60.5955 -58.5384 -78.5952 43.0205 162.2833 159.4746 -78.9096 40.3531 -61.3428 -179.9384 60.5059 169.2356 50.64 -68.9157 61.4852 -60.2525 -179.101 -168.1358 70.1265 -48.722 -152.3674 23.84 79.6872 -104.1054 -9.8057 174.2758 -166.742 17.3396 60.1291 178.271 -63.6668 178.8101 -63.0481 55.0141 -63.9414 54.2005 172.2627 -60.0715 62.8187 -179.5248 63.8699 -173.2399 -55.5834 -178.5605 -55.6703 61.9863 132.8661 -51.292 7.7267 -176.4314 -106.9486 68.8933 -2.6088 176.6283 -179.0444 0.1927 -175.9322 4.3755 0.2728 -179.4196 178.8552 -0.649 -0.3994 -179.9036 -0.5326 179.7409 179.1625 -0.564 0.1393 -179.7067 179.6419 -0.2041 0.3225 -179.832 -179.9516 -0.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9591 NPrTT= 47990 LenC2= 8474 LenP2D= 27543.</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= 210 RedAO= T EigKep= 6.77D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 9 out of a maximum of 190</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="93">0.00251 0.00482 0.00711 0.00723 0.00809 0.00988 0.01351 0.01686 0.01727 0.01786 0.02005 0.02059 0.02099 0.02115 0.02123 0.02132 0.02142 0.02549 0.03009 0.03074 0.03721 0.04146 0.04483 0.04693 0.04805 0.05319 0.05615 0.06059 0.06083 0.06241 0.07603 0.08570 0.08755 0.08784 0.08925 0.09162 0.09586 0.10100 0.12490 0.14145 0.14358 0.14794 0.15548 0.15991 0.15997 0.16015 0.16040 0.16390 0.17224 0.18309 0.20641 0.21260 0.21965 0.22628 0.23185 0.24482 0.25012 0.25443 0.27154 0.27436 0.28558 0.29531 0.29856 0.30483 0.31585 0.32081 0.32164 0.32266 0.32275 0.32326 0.32339 0.32375 0.32428 0.32447 0.32561 0.32778 0.33688 0.34727 0.34870 0.34996 0.35081 0.35347 0.38655 0.41397 0.43433 0.45323 0.45588 0.45978 0.46295 0.47174 0.48612 0.49410 0.88395</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10836326D-06.</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">0.00157653 0.00000265 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000186 0.00000112 0.00000112</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">3.46781 2.39124 2.81255 2.81346 2.80033 2.79155 2.80836 2.67957 2.60310 1.92496 1.93756 2.90880 2.08892 2.10955 2.90294 2.10816 2.08901 2.08596 2.11039 2.10707 2.07851 2.92040 2.10267 2.09089 2.69822 2.69990 2.65587 2.66387 2.06826 2.67221 2.06797 2.66917 2.07038 2.06809 1.92670 1.95651 1.98635 1.94879 2.07184 2.08236 2.09853 2.04081 2.14385 1.93342 1.89740 1.93519 1.90887 1.90022 1.88806 1.91731 1.94859 1.89542 1.89845 1.90980 1.89388 1.91461 1.90636 1.95111 1.90170 1.89870 1.89064 1.92505 1.91345 1.91754 1.90174 1.91453 1.89113 1.97232 1.98286 1.90194 1.87101 1.86434 1.86480 2.13803 2.12146 2.02301 2.10222 2.03723 2.14219 2.12868 2.07282 2.08145 2.17608 2.12951 1.97709 2.09129 2.08364 2.10782 2.10162 2.08471 2.09671 2.07897 2.09224 2.11189 -1.01543 -3.11335 1.09642 3.03359 0.93567 -1.13775 1.01310 -1.09454 3.10122 -3.05237 1.12318 -0.96425 -1.41740 0.71935 2.79617 2.66367 -1.48277 0.59405 -0.99322 -3.07650 1.11455 2.76123 0.67795 -1.41418 1.00628 -1.08785 3.11890 -2.75229 1.43677 -0.63967 -2.73615 0.36410 1.06540 -2.11753 0.00480 -3.10316 -3.13517 0.04006 0.99433 3.08047 -1.14486 3.08540 -1.11164 0.94621 -1.13807 0.94807 3.00592 -1.00198 1.09920 -3.11640 1.13563 -3.04637 -0.97878 -3.08131 -0.98013 1.08746 2.81481 -0.35940 0.61676 -2.55745 -1.37703 1.73194 0.05570 3.13566 -3.04673 0.03324 -3.11349 0.05120 -0.01066 -3.12915 3.05452 -0.05559 -0.02759 -3.13770 -0.01730 -3.14063 3.10108 -0.02224 -0.00196 -3.12976 3.10771 -0.02009 0.02377 -3.13178 -3.13622 -0.00858</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00005 0.00027 0.00008 -0.00005 0.00000 -0.00006 0.00008 -0.00016 0.00016 -0.00030 0.00021 0.00007 0.00002 0.00001 0.00005 0.00000 0.00008 0.00004 0.00006 -0.00001 0.00003 -0.00005 -0.00006 0.00012 0.00002 0.00000 -0.00010 -0.00005 -0.00004 0.00000 -0.00007 -0.00014 -0.00006 -0.00003 -0.00002 0.00006 -0.00005 0.00000 0.00003 -0.00004 -0.00002 -0.00004 0.00006 -0.00003 0.00003 0.00007 0.00001 -0.00005 -0.00003 0.00005 0.00000 0.00004 -0.00001 -0.00006 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00004 0.00008 0.00001 -0.00009 0.00000 0.00006 -0.00004 -0.00002 0.00006 -0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00015 -0.00016 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00002 -0.00006 -0.00005 0.00003 -0.00004 -0.00003 0.00005 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00008 -0.00009 0.00000 0.00002 0.00000 -0.00001 0.00005 0.00003 0.00002 -0.00001 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00005 0.00002 -0.00003 -0.00001 -0.00004 0.00002 -0.00007 -0.00001 -0.00009 0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">0.00125 0.00005 0.00003 0.00004 0.00034 -0.00007 0.00027 -0.00035 0.00025 -0.00029 0.00007 0.00013 0.00001 0.00002 0.00006 0.00003 0.00013 0.00007 0.00003 -0.00010 0.00005 -0.00020 -0.00015 0.00019 -0.00008 0.00020 -0.00021 -0.00007 -0.00008 0.00009 -0.00014 -0.00020 -0.00006 -0.00005 -0.00059 -0.00015 -0.00070 -0.00016 0.00014 -0.00025 -0.00032 0.00026 0.00006 -0.00013 0.00011 0.00029 -0.00002 0.00000 -0.00024 0.00048 0.00010 0.00009 -0.00002 -0.00030 -0.00037 0.00025 -0.00009 0.00008 -0.00034 0.00024 -0.00015 -0.00009 0.00011 -0.00006 0.00028 -0.00029 0.00005 -0.00012 0.00024 -0.00022 0.00026 -0.00049 0.00031 0.00033 0.00014 -0.00048 0.00009 -0.00064 0.00054 0.00007 0.00019 -0.00026 -0.00009 -0.00011 0.00013 -0.00022 0.00019 0.00004 0.00019 -0.00014 -0.00005 -0.00010 0.00002 0.00008 -0.00038 -0.00034 -0.00028 0.00114 0.00118 0.00124 0.00036 -0.00001 0.00032 -0.00088 -0.00125 -0.00091 0.00069 0.00113 0.00152 0.00219 0.00262 0.00302 0.00008 0.00040 0.00060 0.00056 0.00089 0.00109 -0.00064 -0.00100 -0.00110 -0.00098 -0.00134 -0.00143 -0.00162 -0.00188 -0.00114 -0.00140 -0.00006 0.00189 -0.00073 0.00122 0.00062 0.00045 0.00021 0.00066 0.00049 0.00025 0.00035 0.00018 -0.00006 0.00003 0.00029 0.00034 0.00044 0.00070 0.00076 -0.00018 0.00008 0.00013 -0.00208 -0.00396 -0.00250 -0.00438 -0.00274 -0.00463 0.00018 0.00006 0.00042 0.00030 0.00005 0.00021 -0.00018 -0.00002 -0.00025 -0.00042 -0.00016 -0.00033 -0.00006 0.00002 -0.00021 -0.00013 -0.00011 -0.00028 0.00006 -0.00010 0.00021 0.00038 0.00013 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00059 0.00030 0.00015 -0.00010 -0.00033 -0.00014 0.00005 -0.00006 0.00004 -0.00026 0.00030 0.00003 0.00003 0.00001 0.00010 0.00000 0.00010 0.00004 0.00011 0.00007 0.00003 -0.00001 -0.00003 0.00014 0.00010 -0.00014 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 -0.00008 -0.00007 -0.00001 0.00052 0.00045 0.00013 0.00004 -0.00016 -0.00002 0.00015 -0.00045 0.00030 -0.00003 0.00037 0.00029 -0.00013 -0.00028 -0.00022 0.00016 -0.00002 0.00037 -0.00025 -0.00008 -0.00018 -0.00010 -0.00003 0.00009 0.00019 -0.00018 0.00004 -0.00005 0.00043 0.00016 -0.00021 -0.00021 -0.00012 -0.00036 0.00042 0.00036 -0.00007 -0.00048 0.00009 -0.00004 -0.00028 0.00029 0.00009 0.00025 -0.00035 -0.00006 -0.00008 0.00015 0.00060 -0.00035 -0.00027 0.00010 -0.00002 -0.00009 -0.00012 0.00014 -0.00002 0.00014 -0.00011 -0.00003 0.00070 0.00064 0.00051 -0.00025 -0.00030 -0.00044 -0.00090 -0.00068 -0.00068 0.00024 0.00046 0.00046 -0.00059 -0.00064 -0.00001 -0.00179 -0.00183 -0.00120 -0.00062 -0.00077 -0.00085 -0.00040 -0.00055 -0.00064 0.00032 0.00034 0.00012 0.00005 0.00006 -0.00015 0.00065 -0.00014 0.00087 0.00008 0.00034 0.00093 -0.00041 0.00017 -0.00009 -0.00006 -0.00002 0.00027 0.00029 0.00033 -0.00024 -0.00022 -0.00017 0.00059 0.00096 0.00056 0.00050 0.00087 0.00047 0.00009 0.00046 0.00006 0.00062 0.00008 0.00038 -0.00017 0.00054 -0.00001 -0.00023 -0.00052 0.00053 0.00024 0.00046 0.00026 -0.00029 -0.00049 -0.00045 -0.00023 -0.00016 0.00006 0.00027 0.00009 0.00046 0.00029 0.00013 0.00010 -0.00009 -0.00012 -0.00017 -0.00015 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00066 0.00034 0.00019 -0.00006 0.00001 -0.00021 0.00031 -0.00041 0.00029 -0.00055 0.00038 0.00015 0.00004 0.00003 0.00016 0.00002 0.00023 0.00011 0.00014 -0.00003 0.00007 -0.00021 -0.00018 0.00033 0.00002 0.00006 -0.00021 -0.00008 -0.00009 0.00004 -0.00018 -0.00028 -0.00013 -0.00006 -0.00007 0.00031 -0.00057 -0.00012 -0.00002 -0.00027 -0.00017 -0.00019 0.00036 -0.00017 0.00048 0.00058 -0.00015 -0.00029 -0.00046 0.00064 0.00008 0.00045 -0.00027 -0.00038 -0.00055 0.00015 -0.00012 0.00017 -0.00016 0.00006 -0.00012 -0.00014 0.00055 0.00011 0.00007 -0.00050 -0.00007 -0.00049 0.00067 0.00014 0.00019 -0.00097 0.00040 0.00029 -0.00014 -0.00019 0.00018 -0.00039 0.00019 0.00001 0.00011 -0.00011 0.00052 -0.00046 -0.00014 -0.00013 0.00018 -0.00005 0.00007 0.00001 -0.00007 0.00004 -0.00009 0.00005 0.00032 0.00031 0.00023 0.00089 0.00088 0.00080 -0.00055 -0.00069 -0.00036 -0.00064 -0.00079 -0.00045 0.00009 0.00049 0.00151 0.00040 0.00079 0.00182 -0.00054 -0.00036 -0.00025 0.00016 0.00034 0.00045 -0.00032 -0.00066 -0.00097 -0.00093 -0.00128 -0.00158 -0.00097 -0.00202 -0.00027 -0.00132 0.00029 0.00282 -0.00114 0.00139 0.00054 0.00039 0.00019 0.00093 0.00078 0.00058 0.00011 -0.00004 -0.00023 0.00061 0.00124 0.00090 0.00094 0.00157 0.00123 -0.00009 0.00053 0.00019 -0.00145 -0.00389 -0.00212 -0.00455 -0.00220 -0.00464 -0.00005 -0.00046 0.00095 0.00053 0.00050 0.00046 -0.00047 -0.00052 -0.00070 -0.00065 -0.00032 -0.00027 0.00021 0.00011 0.00025 0.00016 0.00002 -0.00018 -0.00003 -0.00023 0.00003 0.00023 0.00013 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">3.46846 2.39159 2.81274 2.81340 2.80034 2.79134 2.80868 2.67916 2.60339 1.92441 1.93794 2.90895 2.08896 2.10958 2.90310 2.10818 2.08924 2.08607 2.11053 2.10704 2.07858 2.92019 2.10249 2.09122 2.69824 2.69996 2.65566 2.66379 2.06818 2.67225 2.06778 2.66890 2.07025 2.06804 1.92663 1.95682 1.98578 1.94867 2.07182 2.08209 2.09836 2.04061 2.14422 1.93326 1.89788 1.93577 1.90871 1.89993 1.88759 1.91795 1.94867 1.89587 1.89819 1.90942 1.89333 1.91477 1.90624 1.95129 1.90154 1.89875 1.89052 1.92491 1.91400 1.91764 1.90181 1.91402 1.89106 1.97184 1.98353 1.90209 1.87120 1.86337 1.86520 2.13832 2.12132 2.02282 2.10240 2.03684 2.14238 2.12869 2.07293 2.08134 2.17660 2.12906 1.97695 2.09117 2.08381 2.10777 2.10168 2.08471 2.09664 2.07901 2.09216 2.11194 -1.01510 -3.11304 1.09665 3.03449 0.93655 -1.13695 1.01255 -1.09523 3.10086 -3.05301 1.12239 -0.96470 -1.41730 0.71984 2.79769 2.66406 -1.48198 0.59587 -0.99376 -3.07686 1.11430 2.76140 0.67829 -1.41373 1.00596 -1.08851 3.11792 -2.75322 1.43550 -0.64125 -2.73712 0.36208 1.06513 -2.11886 0.00509 -3.10034 -3.13631 0.04145 0.99487 3.08086 -1.14467 3.08633 -1.11086 0.94679 -1.13796 0.94803 3.00569 -1.00137 1.10044 -3.11549 1.13657 -3.04480 -0.97755 -3.08141 -0.97960 1.08765 2.81336 -0.36329 0.61464 -2.56200 -1.37924 1.72731 0.05565 3.13520 -3.04578 0.03377 -3.11298 0.05166 -0.01113 -3.12967 3.05382 -0.05624 -0.02791 -3.13797 -0.01709 -3.14051 3.10134 -0.02208 -0.00194 -3.12994 3.10768 -0.02032 0.02380 -3.13155 -3.13609 -0.00825</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">0.000304 0.000056 0.006792 0.001577</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.552802e-06</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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 14 6 7 10 8 9 11 14 32 33 8 18 19 9 20 21 22 23 24 25 14 26 27 12 13 15 16 28 17 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8351 1.2654 1.4883 1.4888 1.4819 1.4772 1.4861 1.418 1.3775 1.0186 1.0253 1.5393 1.1054 1.1163 1.5362 1.1156 1.1055 1.1038 1.1168 1.115 1.0999 1.5454 1.1127 1.1064 1.4278 1.4287 1.4054 1.4097 1.0945 1.4141 1.0943 1.4125 1.0956 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 7 8 8 9 14 14 32 3 3 3 8 8 18 3 3 3 9 9 20 4 4 4 6 6 22 4 4 4 7 7 24 3 3 3 14 14 26 4 4 12 1 1 11 11 11 16 2 2 5 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 10 10 9 11 11 32 33 33 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 14 26 27 26 27 27 12 13 13 11 15 15 16 28 28 5 10 10 17 29 29 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">110.3918 112.0996 113.8092 111.6573 118.7078 119.3104 120.2367 116.9296 122.8337 110.777 108.713 110.8783 109.37 108.8747 108.1777 109.854 111.6458 108.5995 108.7734 109.4234 108.5111 109.6993 109.2265 111.7906 108.9593 108.7873 108.3257 110.2974 109.6327 109.8668 108.9615 109.6943 108.3536 113.0058 113.6096 108.9734 107.2012 106.8189 106.8453 122.5003 121.5506 115.91 120.4483 116.7248 122.7385 121.9646 118.764 119.2584 124.6803 122.0122 113.2787 119.8224 119.3836 120.769 120.4139 119.4449 120.1329 119.1161 119.8766 121.0025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 32 32 33 33 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 26 26 27 27 4 4 13 13 4 4 12 12 1 1 11 11 11 11 28 28 12 12 29 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">8 18 19 8 18 19 9 20 21 9 20 21 14 26 27 14 26 27 6 22 23 6 22 23 7 24 25 7 24 25 12 13 12 13 2 10 2 10 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 2 5 2 5 2 5 1 15 1 15 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-58.1796 -178.3818 62.82 173.8121 53.6099 -65.1883 58.0461 -62.7125 177.687 -174.888 64.3534 -55.2472 -81.2108 41.2157 160.209 152.6168 -84.9567 34.0365 -56.9071 -176.2705 63.8591 158.207 38.8437 -81.0268 57.6557 -62.3289 178.6997 -157.6944 82.3209 -36.6504 -156.77 20.8612 61.0432 -121.3256 0.2752 -177.7979 -179.6318 2.2951 56.9709 176.498 -65.5957 176.7805 -63.6924 54.2139 -65.2067 54.3204 172.2267 -57.4095 62.9792 -178.5563 65.067 -174.5443 -56.0799 -176.5462 -56.1575 62.3069 161.2767 -20.5921 35.3375 -146.5313 -78.8983 99.233 3.1913 179.6601 -174.5646 1.9042 -178.3896 2.9336 -0.6106 -179.2874 175.0112 -3.1853 -1.5806 -179.7771 -0.9915 -179.9447 177.679 -1.2742 -0.1124 -179.3223 178.0586 -1.1512 1.3618 -179.4375 -179.6922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.55222"
                                 y3="-2.475276"
                                 z3="-0.064314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.41171"
                                 y3="0.008135"
                                 z3="-1.423501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.287534"
                                 y3="-0.507795"
                                 z3="0.050444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.580447"
                                 y3="-0.257968"
                                 z3="-0.12977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.768294"
                                 y3="0.884274"
                                 z3="0.571711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.62872"
                                 y3="0.064283"
                                 z3="-1.17248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.379186"
                                 y3="-1.514604"
                                 z3="0.695215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.31479"
                                 y3="0.761075"
                                 z3="-0.765418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.065338"
                                 y3="-0.819103"
                                 z3="1.103394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.599554"
                                 y3="-1.129528"
                                 z3="-0.305689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.93875"
                                 y3="0.175081"
                                 z3="0.087171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.95218"
                                 y3="-0.807927"
                                 z3="0.103073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.323767"
                                 y3="1.523953"
                                 z3="0.207344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.651637"
                                 y3="-0.032108"
                                 z3="-0.470309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.298707"
                                 y3="-0.466873"
                                 z3="0.237373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.671526"
                                 y3="1.867888"
                                 z3="0.332153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.659314"
                                 y3="0.87879"
                                 z3="0.35099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.317093"
                                 y3="0.808942"
                                 z3="-1.627595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.418441"
                                 y3="-0.70559"
                                 z3="-1.948482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.151617"
                                 y3="-2.378733"
                                 z3="0.031732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.880421"
                                 y3="-1.911958"
                                 z3="1.603333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.188355"
                                 y3="1.157202"
                                 z3="-1.674668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.536411"
                                 y3="1.621731"
                                 z3="-0.097212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.269609"
                                 y3="-0.03135"
                                 z3="1.861709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.615222"
                                 y3="-1.561006"
                                 z3="1.573718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.579801"
                                 y3="-1.739283"
                                 z3="-1.238458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.931447"
                                 y3="-1.817712"
                                 z3="0.504689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.571037"
                                 y3="2.310001"
                                 z3="0.208818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.062307"
                                 y3="-1.245877"
                                 z3="0.245124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.953079"
                                 y3="2.917161"
                                 z3="0.419973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.707947"
                                 y3="1.152736"
                                 z3="0.451239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.387773"
                                 y3="1.673348"
                                 z3="0.465544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.032782"
                                 y3="0.98449"
                                 z3="1.255849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H16ClN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.60089999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClN3O/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,6,7,8,9,10,12,11,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s1s11;s11;s2s5s10;s12;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 8.452154 0.000000 5.225645 3.492731 0.000000 2.967933 6.136000 2.884477 0.000000 8.079668 2.272108 2.892014 5.514148 0.000000 5.015740 3.791725 1.502282 2.464043 3.683953 0.000000 4.117733 4.803014 1.501496 2.469797 4.154025 2.458340 0.000000 4.380098 5.194091 2.483421 1.497981 4.651536 1.541957 2.906046 0.000000 3.310296 5.971031 2.478663 1.500868 5.030107 2.898989 1.541599 2.460010 0.000000 6.301875 2.414061 1.494918 4.273520 2.488209 2.461848 2.465791 3.817775 3.817402 0.000000 2.724644 7.505949 4.281255 1.442076 6.761817 3.784949 3.772725 2.479665 2.457128 5.703434 0.000000 1.722800 8.541138 5.248567 2.445769 7.917631 4.834504 4.428403 3.726813 3.179022 6.572346 1.411948 0.000000 4.014950 8.049532 5.041499 2.515562 7.130167 4.433588 4.814842 2.913800 3.464194 6.510752 1.407883 2.417321 0.000000 7.617707 1.219797 2.467072 5.248017 1.392541 3.104893 3.776927 4.418650 4.912234 1.529153 6.617168 7.664770 7.178914 0.000000 2.678603 9.862877 6.589020 3.742178 9.173216 6.115898 5.791876 4.878299 4.463065 7.944593 2.450319 1.395525 2.804403 8.988798 0.000000 4.502567 9.436428 6.421341 3.779869 8.500320 5.797372 6.089561 4.280235 4.666785 7.890497 2.434774 2.780274 1.396540 8.574904 2.419390 0.000000 3.982723 10.263157 7.090250 4.261514 9.430193 6.521024 6.504637 5.099209 5.076543 8.524874 2.822459 2.412630 2.427272 9.391383 1.397768 1.397997 0.000000 6.077840 3.203061 2.133187 3.431838 3.294087 1.111532 3.416721 2.180564 3.896053 2.673912 4.631890 5.777085 5.041411 2.738023 6.991038 6.389486 7.251892 0.000000 4.737935 4.090380 2.188641 2.739276 4.483364 1.113149 2.764992 2.183756 3.340317 2.763285 4.023704 4.829252 4.860305 3.618305 6.125417 6.142626 6.688568 1.790070 0.000000 3.706340 5.095413 2.188851 2.742950 4.900933 2.765155 1.112976 3.345762 2.181950 2.768892 4.009415 4.394732 5.228775 4.243682 5.779579 6.433254 6.669355 3.777959 2.606118 0.000000 4.769348 5.031748 2.132810 3.434414 4.150056 3.416726 1.110768 3.899652 2.176878 2.685513 4.608747 5.179160 5.606199 3.938714 6.491205 6.835733 7.219749 4.246513 3.779436 1.794147 0.000000 4.623418 5.722252 3.446484 2.131467 5.448768 2.179088 3.900266 1.112118 3.418738 4.631576 2.670678 3.828946 2.869923 5.127422 4.815445 4.082265 4.916328 2.529974 2.475230 4.148513 4.944175 0.000000 5.130905 5.303892 2.760999 2.186710 4.347428 2.185174 3.342874 1.111910 2.760622 4.122588 2.872841 4.256010 2.878009 4.450783 5.277554 4.236942 5.267675 2.484658 3.101870 4.049545 4.145500 1.797064 0.000000 4.200602 6.102079 2.753126 2.177140 4.768714 3.326053 2.189044 2.744408 1.112350 4.122153 2.840501 3.751772 3.446954 4.963918 4.868024 4.634565 5.234970 4.132012 4.036331 3.104345 2.489610 3.758770 2.577059 0.000000 2.696479 6.911544 3.443198 2.144992 5.997137 3.901082 2.179813 3.424696 1.111210 4.634941 2.641126 2.862044 3.781941 5.852810 4.068293 4.758129 4.878765 4.946062 4.156130 2.483570 2.520373 4.257098 3.774663 1.790450 0.000000 6.286651 2.538425 2.201769 4.553147 3.401805 2.657804 2.938074 4.139548 4.322320 1.114562 5.989698 6.733046 6.898635 2.157158 8.115910 8.249863 8.789975 2.870420 2.498826 2.813957 3.315642 4.772725 4.675583 4.846178 5.053547 0.000000 6.541719 3.040199 2.150505 4.815862 2.829405 3.414287 2.577249 4.619905 4.037631 1.113761 6.213273 6.968880 7.098087 2.158165 8.344559 8.450953 9.005327 3.748611 3.683757 2.875046 2.328650 5.529239 4.870146 4.294374 4.677705 1.779991 0.000000 4.892463 7.531388 4.780547 2.773153 6.507803 4.146044 4.854689 2.627670 3.642702 6.231379 2.169768 3.411776 1.088336 6.683439 3.892561 2.150053 3.406763 4.554464 4.762847 5.424798 5.628692 2.605432 2.238014 3.406164 4.214407 6.709876 6.884975 0.000000 2.812065 10.679976 7.389373 4.604734 10.064041 6.963904 6.462788 5.827712 5.216465 8.680136 3.435212 2.159772 3.895252 9.815589 1.090868 3.411360 2.165138 7.885740 6.863229 6.319949 7.105622 5.763315 6.299684 5.702434 4.651992 8.782397 9.015652 4.983428 0.000000 5.592434 9.977981 7.128262 4.664580 8.956450 6.467712 6.938973 4.926313 5.529413 8.599101 3.418667 3.870207 2.154274 9.139580 3.406536 1.089935 2.158352 6.924751 6.898343 7.365809 7.664884 4.653829 4.701185 5.348216 5.703192 9.009836 9.197388 2.467256 4.311826 0.000000 4.835998 11.334528 8.175923 5.349665 10.480373 7.592620 7.576390 6.156867 6.135493 9.613077 3.910908 3.399952 3.413204 10.467764 2.157505 2.161628 1.088452 8.297048 7.745802 7.726634 8.264563 5.914845 6.285918 6.254811 5.878793 9.873252 10.086840 4.302564 2.492525 2.488722 0.000000 8.974147 2.518332 3.813289 6.301113 1.008793 4.404849 5.126847 5.299308 5.911639 3.413011 7.487717 8.708784 7.717308 2.079975 9.922727 9.062369 10.079107 3.815430 5.219431 5.878143 5.143005 5.995008 4.884165 5.572331 6.908332 4.221189 3.782845 6.992587 10.852402 9.423410 11.107936 0.000000 7.554804 3.167590 2.593416 4.974487 1.009488 3.538796 3.688001 4.237794 4.360826 2.663674 6.138416 7.302831 6.464990 2.096682 8.518066 7.809607 8.739707 3.359859 4.467537 4.594654 3.625302 5.141571 3.802823 3.944676 5.308911 3.720981 2.902903 5.852866 9.418957 8.258806 9.775352 1.713216 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0256749 0.1873077 0.1685223</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.99861 -9.95692 -9.94891 -9.93260 -9.93188 -9.93093 -9.92818 -9.92805 -9.91461 -9.91184 -9.91068 -9.90973 -9.18709 -7.01236 -6.99923 -6.99819 -0.96716 -0.87668 -0.84596 -0.82012 -0.81298 -0.76994 -0.70051 -0.69832 -0.67477 -0.65798 -0.60353 -0.59061 -0.55846 -0.54042 -0.52896 -0.50800 -0.48460 -0.48040 -0.45221 -0.43981 -0.43319 -0.42568 -0.41807 -0.40817 -0.39955 -0.39102 -0.38793 -0.38398 -0.36651 -0.35408 -0.34966 -0.34310 -0.33693 -0.32892 -0.32357 -0.31834 -0.30779 -0.30296 -0.29501 -0.26767 -0.24351 -0.22787 -0.22164 -0.20307 -0.18568 -0.18149</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.04416 -0.04010 -0.01987 0.02207 0.06309 0.07771 0.08109 0.08679 0.09337 0.10145 0.10658 0.11208 0.11995 0.12719 0.12765 0.12964 0.13824 0.14225 0.14409 0.15659 0.15923 0.16731 0.17081 0.18168 0.18620 0.19206 0.19840 0.20387 0.20469 0.21843 0.23208 0.24201 0.24850 0.25608 0.26363 0.27552 0.28140 0.28985 0.30572 0.31195 0.31833 0.32124 0.33687 0.34078 0.34278 0.35232 0.35506 0.36471 0.36735 0.37329 0.38271 0.38606 0.39269 0.39777 0.40335 0.41010 0.42559 0.43045 0.43615 0.45766 0.46065 0.46673 0.47938 0.48598 0.49119 0.51771 0.53524 0.54013 0.54667 0.56383 0.58624 0.59259 0.61225 0.62812 0.63120 0.64910 0.67047 0.68987 0.70175 0.73082 0.73773 0.74558 0.78008 0.79591 0.80282 0.81079 0.82849 0.84355 0.85653 0.87724 0.90553 0.92356 0.92556 0.93036 0.94779 0.95383 0.97685 1.00597 1.01548 1.02345 1.03026 1.03147 1.06657 1.08624 1.09741 1.10065 1.13306 1.15004 1.15512 1.16686 1.18279 1.21565 1.24234 1.26789 1.27706 1.32123 1.36804 1.45351 1.51318 1.54616 1.60143 1.69632 5.88791 5.90877 5.94273 8.88996 22.29207 22.44048 22.52264 22.53981 22.56695 22.57741 22.59864 22.63600 22.65835 22.67033 22.67543 22.78816 31.45023 31.52162 31.58475 41.56139 217.80997</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <atom elementType="N"
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                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.378405"
                                 y3="0.866346"
                                 z3="-0.589963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.127941"
                                 y3="-0.85821"
                                 z3="1.134657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.61458"
                                 y3="-1.158001"
                                 z3="-0.410332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.910612"
                                 y3="0.206627"
                                 z3="0.138254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.925456"
                                 y3="-0.790992"
                                 z3="0.254732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.367853"
                                 y3="1.559211"
                                 z3="0.086252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.766869"
                                 y3="-0.128293"
                                 z3="-0.39539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.291748"
                                 y3="-0.477248"
                                 z3="0.354898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.736812"
                                 y3="1.887511"
                                 z3="0.159101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.708405"
                                 y3="0.87325"
                                 z3="0.30857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.347314"
                                 y3="0.898128"
                                 z3="-1.507759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.358144"
                                 y3="-0.547488"
                                 z3="-1.919804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.079568"
                                 y3="-2.352649"
                                 z3="-0.117722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.900668"
                                 y3="-2.067295"
                                 z3="1.461525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.129895"
                                 y3="1.34529"
                                 z3="-1.444779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.680752"
                                 y3="1.664129"
                                 z3="0.130665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.420716"
                                 y3="-0.146685"
                                 z3="1.941672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.56859"
                                 y3="-1.595975"
                                 z3="1.559301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.592075"
                                 y3="-1.611929"
                                 z3="-1.425965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.895603"
                                 y3="-1.963196"
                                 z3="0.294592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.628499"
                                 y3="2.362491"
                                 z3="0.008933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.023759"
                                 y3="-1.286413"
                                 z3="0.438252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.041524"
                                 y3="2.939007"
                                 z3="0.116151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.773006"
                                 y3="1.117902"
                                 z3="0.375319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.21274"
                                 y3="1.693217"
                                 z3="0.516573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.593779"
                                 y3="0.999416"
                                 z3="0.861681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H16ClN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.60089999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClN3O/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,6,7,8,9,10,12,11,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s1s11;s11;s2s5s10;s12;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 8.719163 0.000000 5.206466 3.687538 0.000000 3.144402 6.468396 2.888085 0.000000 7.846835 2.341440 2.711755 5.171948 0.000000 5.113622 4.225994 1.488338 2.466676 3.336047 0.000000 4.027758 4.915965 1.488820 2.480372 4.029639 2.444570 0.000000 4.544785 5.608828 2.491957 1.477223 4.250445 1.539269 2.901596 0.000000 3.271629 6.136622 2.475863 1.486123 4.802177 2.880420 1.536168 2.451763 0.000000 6.295192 2.462270 1.481873 4.300137 2.443038 2.463862 2.488739 3.821397 3.825378 0.000000 2.839346 7.859201 4.301547 1.417969 6.470687 3.763143 3.776528 2.491010 2.506470 5.717595 0.000000 1.835084 8.875379 5.251724 2.495002 7.641402 4.857034 4.396836 3.791540 3.178367 6.584001 1.427837 0.000000 4.134594 8.496616 5.150364 2.484350 6.910860 4.412979 4.917253 2.911918 3.629334 6.589336 1.428726 2.421314 0.000000 7.680075 1.265391 2.524738 5.317982 1.377504 3.213392 3.813028 4.503974 4.938975 1.545411 6.707138 7.748141 7.347375 0.000000 2.768105 10.230776 6.617886 3.788979 8.919262 6.142539 5.788497 4.950590 4.504087 7.972391 2.486851 1.405426 2.814375 9.096331 0.000000 4.630747 9.902288 6.538684 3.779948 8.301968 5.791486 6.198654 4.305681 4.840145 7.977616 2.482099 2.800325 1.409658 8.756913 2.436879 0.000000 4.099481 10.702866 7.179818 4.298979 9.219424 6.545577 6.574101 5.165564 5.202943 8.597376 2.881153 2.439571 2.449112 9.554029 1.414070 1.412466 0.000000 6.189554 3.731032 2.119611 3.419991 2.886657 1.105410 3.397420 2.172547 3.872041 2.652918 4.617084 5.810473 5.021026 2.853971 7.031237 6.385443 7.285797 0.000000 4.830705 4.577437 2.155361 2.751361 4.197150 1.116327 2.736669 2.174233 3.307518 2.782577 3.935613 4.810107 4.727102 3.757522 6.091016 6.017444 6.617187 1.799456 0.000000 3.589842 5.260754 2.164818 2.762018 4.800325 2.747036 1.115588 3.328148 2.169653 2.817639 3.944184 4.314825 5.218139 4.315211 5.708899 6.422858 6.639938 3.755920 2.565874 0.000000 4.601859 4.983364 2.118608 3.432748 4.137814 3.396239 1.105459 3.890005 2.170551 2.695952 4.631157 5.135833 5.767426 3.927209 6.488366 7.008422 7.325023 4.220174 3.746669 1.802679 0.000000 4.855023 6.213469 3.436726 2.115323 5.008842 2.166076 3.881053 1.103842 3.402261 4.621433 2.640739 3.907326 2.719977 5.220246 4.886871 3.984506 4.925425 2.518032 2.454081 4.110795 4.920928 0.000000 5.292515 5.650560 2.779978 2.157352 3.902228 2.173421 3.347650 1.116770 2.770522 4.106634 2.973136 4.364372 3.050733 4.492868 5.418628 4.423299 5.449785 2.459394 3.091041 4.044163 4.145228 1.800231 0.000000 4.178090 6.187414 2.740609 2.136661 4.508366 3.289160 2.171680 2.727123 1.115015 4.093342 2.968541 3.802337 3.758828 4.934698 4.983417 4.959895 5.478611 4.086806 3.993796 3.088926 2.471749 3.741285 2.574182 0.000000 2.558183 7.033505 3.428214 2.128218 5.803980 3.873326 2.169885 3.402817 1.099898 4.644371 2.658904 2.811533 3.919493 5.868733 4.069895 4.912522 4.979907 4.912219 4.112882 2.470099 2.515738 4.227055 3.772285 1.795933 0.000000 6.364976 2.626523 2.180541 4.624275 3.290249 2.648259 3.007348 4.143480 4.373226 1.112684 6.002790 6.780626 6.918358 2.154856 8.161718 8.274727 8.836442 2.802946 2.523364 2.927944 3.377249 4.753795 4.650963 4.852364 5.120859 0.000000 6.416510 2.875482 2.118102 4.806655 2.993464 3.388099 2.560182 4.599938 4.015219 1.106450 6.200379 6.921163 7.188995 2.145239 8.321322 8.549858 9.059502 3.719253 3.653284 2.872583 2.313511 5.493280 4.849704 4.252931 4.654392 1.782087 0.000000 5.012721 8.005576 4.921737 2.709369 6.308073 4.101195 4.993853 2.573867 3.837349 6.329259 2.178087 3.418621 1.094478 6.875188 3.908543 2.166365 3.434158 4.500200 4.594348 5.438953 5.847055 2.322454 2.415609 3.772364 4.381381 6.716349 7.022028 0.000000 2.852089 11.008877 7.386379 4.657703 9.796024 6.991184 6.418847 5.905504 5.216162 8.680869 3.465668 2.163792 3.908365 9.894069 1.094320 3.436271 2.186415 7.930441 6.843619 6.220656 7.043050 5.866990 6.429755 5.762080 4.604467 8.821217 8.946155 5.002660 0.000000 5.725788 10.470275 7.267823 4.652126 8.781279 6.447036 7.075326 4.932575 5.730676 8.699344 3.465138 3.895857 2.169310 9.341188 3.433717 1.095599 2.179245 6.900690 6.742193 7.367625 7.885603 4.503030 4.891361 5.724125 5.891521 9.020032 9.330671 2.483255 4.350025 0.000000 4.942437 11.788836 8.273800 5.393341 10.284271 7.622848 7.651688 6.231767 6.269193 9.691427 3.975514 3.430300 3.445777 10.641239 2.176935 2.187496 1.094388 8.338698 7.674269 7.697115 8.379177 5.933731 6.481451 6.512668 5.987729 9.919746 10.147990 4.342831 2.519139 2.526188 0.000000 8.812146 2.615405 3.716864 6.044374 1.018647 4.209707 5.031241 5.027816 5.722499 3.397457 7.286646 8.512937 7.593980 2.085276 9.750505 8.958796 9.957145 3.597326 5.080808 5.818460 5.099432 5.701904 4.548482 5.327255 6.732744 4.162211 3.892748 6.892618 10.661625 9.346322 11.001707 0.000000 7.088232 3.222425 2.202841 4.355871 1.025313 2.891415 3.397708 3.530383 3.941741 2.504576 5.608046 6.787810 6.037857 2.056233 8.038588 7.417539 8.321545 2.679213 3.889426 4.303118 3.554033 4.393761 3.076029 3.542351 4.954598 3.471664 3.031461 5.464187 8.925596 7.913007 9.380152 1.794853 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0181721 0.1853109 0.1637636</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= 201 202 202 202 202 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9591 NPrTT= 47990 LenC2= 8457 LenP2D= 27461.</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= 210 RedAO= T EigKep= 7.23D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 201 201 201 201 202 MxSgAt= 33 MxSgA2= 33.</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">-1165.06312655289</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.05524210531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007884447576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.28990967896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234667573652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.14048607887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.149423600093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.36208534861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221599269744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38097994576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018894597147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38215098355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001171037794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38222547850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074494948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38223302063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007542127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38225630528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023284649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38225624534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38225662905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38225677384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38225679474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38225679686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38225679705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38225679707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38225679706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1165.38225680</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">1.161083244312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.351158328279e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.717282884181e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   402653184 MDV=   157066659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066659 LenY=   157022118</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=  22155 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">9.18670634e-01 7.67015008e-01 1.16974623e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010425003 -0.045227841 -0.005403262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041261733 -0.000581843 -0.056142376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001891356 -0.016685302 -0.004208454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002402158 0.017257971 0.009723863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011555779 -0.004021827 0.000787840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003092990 0.009837018 0.006596041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215162 0.006737888 0.007594829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002751125 -0.007631108 -0.007433685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149009 -0.012410719 -0.004443591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003582568 0.002270052 0.007464496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012403563 -0.008573104 -0.007222303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010278174 0.028379420 0.005595740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005416516 0.003115391 -0.001036578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020365080 0.002568035 0.043987742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006543194 -0.004226917 0.001476287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003662071 0.011187292 0.001012173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009887200 0.003914746 0.001115795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001693703 -0.001759428 0.002121170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000625404 -0.002875965 0.001788730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905877 0.000754951 -0.002587561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000248106 0.001979301 -0.002056278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001200416 -0.002152624 0.003744938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001895766 -0.000229363 0.002367642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001058939 0.002770594 -0.001627232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329390 0.003043891 -0.003697456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887195 0.003665390 -0.000367458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003405185 0.004544727 -0.000300512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003609016 0.002129381 -0.000739059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117879 -0.002369988 -0.000320041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000989441 0.003761114 0.000467156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004349350 0.000821190 0.000189605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010056890 0.004513904 -0.004442812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010049523 -0.004506225 0.005994611</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056142376</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011439782</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40025396014</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40039397974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140019594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40039234463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001635107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40035765290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034691730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40035683700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000815905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40035805667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001219672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40035809983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40035812955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40035813131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40035813148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40035813154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1165.40035813</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.160604334758e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.332521084033e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708067935880e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   402653184 MDV=   157066659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066659 LenY=   157022118</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=  22155 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">
                  <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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-100.705259 -18.727281 -14.022198 -14.013776 -14.013687 -9.999070 -9.966704 -9.961799 -9.941317 -9.935983 -9.935428 -9.934576 -9.933603 -9.921374 -9.916823 -9.916089 -9.914018 -9.184277 -7.009901 -6.996491 -6.995972 -0.939055 -0.885997 -0.852792 -0.819905 -0.800394 -0.760521 -0.709936 -0.703952 -0.675300 -0.662025 -0.609311 -0.601514 -0.559440 -0.544748 -0.529842 -0.513800 -0.491463 -0.486348 -0.454187 -0.443201 -0.436594 -0.432028 -0.421726 -0.409274 -0.403736 -0.396203 -0.386186 -0.384160 -0.371092 -0.359308 -0.346631 -0.341455 -0.336767 -0.329972 -0.324676 -0.320026 -0.318497 -0.309086 -0.289878 -0.268718 -0.253070 -0.226466 -0.224926 -0.205967 -0.186211 -0.179885 -0.049365 -0.043428 -0.019832 -0.017778 0.058538 0.069837 0.076189 0.081103 0.086703 0.096931 0.104046 0.110507 0.119301 0.122738 0.123308 0.123916 0.136691 0.138912 0.140340 0.155508 0.158237 0.166372 0.167317 0.176017 0.185407 0.191272 0.193848 0.198020 0.203092 0.217298 0.228862 0.230273 0.242407 0.250611 0.261632 0.272356 0.280344 0.287638 0.301892 0.307461 0.313779 0.321101 0.331646 0.336309 0.346373 0.348633 0.358738 0.360161 0.363820 0.367160 0.371344 0.378570 0.388446 0.394439 0.402007 0.414477 0.418215 0.424841 0.431554 0.444414 0.454617 0.458603 0.473386 0.483488 0.485518 0.508516 0.513316 0.520164 0.532882 0.565207 0.576232 0.580499 0.603965 0.609272 0.625457 0.636100 0.664181 0.682210 0.696418 0.723567 0.744738 0.758818 0.784830 0.792367 0.803855 0.819034 0.833381 0.847440 0.863489 0.878662 0.899250 0.916352 0.920200 0.929167 0.957642 0.961485 0.973426 0.981577 1.000825 1.010353 1.028818 1.049922 1.063660 1.087868 1.116001 1.129763 1.137601 1.147559 1.151931 1.156872 1.171040 1.205284 1.253075 1.280108 1.293523 1.308302 1.335763 1.457774 1.508594 1.541181 1.577825 1.691296 5.888433 5.911136 5.945361 8.832423 22.278227 22.420088 22.510725 22.531055 22.562176 22.566900 22.591128 22.626708 22.643686 22.661127 22.666245 22.765170 31.442842 31.524558 31.567961 41.562113 217.736334</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">137.016875 29.117815 22.047308 22.049427 22.045826 15.958574 15.955824 15.956348 15.957491 15.957288 15.956506 15.957106 15.957578 15.954930 15.955624 15.954765 15.956091 21.398129 20.479344 20.497147 20.497518 2.480073 1.714661 1.847113 2.103173 2.038723 2.185814 1.479488 1.588592 1.834764 1.793491 1.669935 1.462243 1.510702 1.636650 1.634304 1.360592 1.268232 1.366168 1.282477 1.336511 1.208907 1.267498 1.326899 1.319882 1.418896 1.207107 1.598208 1.435754 1.336381 1.252764 1.509354 1.565866 1.696037 1.344553 1.305054 1.554727 1.552942 1.488760 1.770403 2.341966 1.322207 1.563778 1.999963 2.038664 1.998792 1.655587 1.499391 1.571763 2.538657 2.164304 1.449976 1.422204 1.423965 1.610291 1.330144 1.352517 1.367573 1.195607 1.299089 1.386253 1.239854 1.305209 1.511098 1.235853 1.322570 1.404818 1.302090 1.442558 1.492520 1.516944 1.495734 1.200998 1.250819 1.464227 1.572143 1.447012 1.434413 1.649075 1.253736 1.356606 1.918946 1.383101 1.896268 1.685954 1.703184 1.491452 1.475859 1.634073 1.827498 1.444730 1.791641 2.097490 1.777161 1.589005 1.914583 2.145091 1.764568 1.886106 1.992887 1.788570 1.733165 1.807214 2.111089 2.185334 1.627188 1.948029 2.164972 2.233836 2.572573 2.446108 2.183560 3.325665 1.802032 2.011196 2.784511 2.270883 2.078444 2.190777 2.269376 3.152883 1.950227 2.115284 2.418569 3.034744 2.373602 2.790948 2.700175 2.345465 2.738718 2.640877 2.739548 2.782662 2.750030 2.791138 2.620214 2.888838 2.902885 2.892228 2.978457 2.919885 2.814916 2.950452 2.963005 2.940363 2.973301 2.965041 3.020952 2.748095 2.843778 2.843507 2.734052 2.663280 2.639111 2.752092 2.682262 2.964505 2.861322 2.826210 3.052013 2.869519 2.863587 2.863345 3.181386 2.958051 3.067033 4.032931 4.165969 5.117104 16.517113 16.580732 16.512395 34.871405 57.408678 57.407642 57.402458 57.407238 57.407936 57.408001 57.388777 57.382858 57.393230 57.392785 57.394888 57.381848 80.076132 80.071388 80.069942 105.844863 561.952241</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.160604334758D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2427.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T16:16:31.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.005590 -0.222285 -0.124665 -0.175821 -0.587069 -0.377129 -0.371072 -0.404841 -0.403414 -0.422048 0.531807 -0.353321 -0.324065 0.156520 -0.224050 -0.249910 -0.236417 0.224435 0.210873 0.210627 0.208141 0.230102 0.191436 0.210805 0.230390 0.226824 0.232551 0.242500 0.253968 0.230172 0.236231 0.323439 0.319696</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.99907 -9.96670 -9.96180 -9.94132 -9.93598 -9.93543 -9.93458 -9.93360 -9.92137 -9.91682 -9.91609 -9.91402 -9.18428 -7.00990 -6.99649 -6.99597 -0.93906 -0.88600 -0.85279 -0.81990 -0.80039 -0.76052 -0.70994 -0.70395 -0.67530 -0.66202 -0.60931 -0.60151 -0.55944 -0.54475 -0.52984 -0.51380 -0.49146 -0.48635 -0.45419 -0.44320 -0.43659 -0.43203 -0.42173 -0.40927 -0.40374 -0.39620 -0.38619 -0.38416 -0.37109 -0.35931 -0.34663 -0.34145 -0.33677 -0.32997 -0.32468 -0.32003 -0.31850 -0.30909 -0.28988 -0.26872 -0.25307 -0.22647 -0.22493 -0.20597 -0.18621 -0.17989</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.04936 -0.04343 -0.01983 -0.01778 0.05854 0.06984 0.07619 0.08110 0.08670 0.09693 0.10405 0.11051 0.11930 0.12274 0.12331 0.12392 0.13669 0.13891 0.14034 0.15551 0.15824 0.16637 0.16732 0.17602 0.18541 0.19127 0.19385 0.19802 0.20309 0.21730 0.22886 0.23027 0.24241 0.25061 0.26163 0.27236 0.28034 0.28764 0.30189 0.30746 0.31378 0.32110 0.33165 0.33631 0.34637 0.34863 0.35874 0.36016 0.36382 0.36716 0.37134 0.37857 0.38845 0.39444 0.40201 0.41448 0.41821 0.42484 0.43155 0.44441 0.45462 0.45860 0.47339 0.48349 0.48552 0.50852 0.51332 0.52016 0.53288 0.56521 0.57623 0.58050 0.60397 0.60927 0.62546 0.63610 0.66418 0.68221 0.69642 0.72357 0.74474 0.75882 0.78483 0.79237 0.80386 0.81903 0.83338 0.84744 0.86349 0.87866 0.89925 0.91635 0.92020 0.92917 0.95764 0.96149 0.97343 0.98158 1.00082 1.01035 1.02882 1.04992 1.06366 1.08787 1.11600 1.12976 1.13760 1.14756 1.15193 1.15687 1.17104 1.20528 1.25307 1.28011 1.29352 1.30830 1.33576 1.45777 1.50859 1.54118 1.57783 1.69130 5.88843 5.91114 5.94536 8.83242 22.27823 22.42009 22.51073 22.53106 22.56218 22.56690 22.59113 22.62671 22.64369 22.66113 22.66625 22.76517 31.44284 31.52456 31.56796 41.56211 217.73633</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
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                               size="210">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   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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|32  H  1S|2S|33  H  1S|2S</array>
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <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="33">Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.062207 -0.260558 -0.141217 -0.167118 -0.598903 -0.378585 -0.361416 -0.413136 -0.402601 -0.417886 0.536597 -0.299770 -0.340029 0.167602 -0.220404 -0.240550 -0.245052 0.228808 0.211102 0.209903 0.212454 0.235730 0.193239 0.209965 0.236607 0.230092 0.240700 0.246852 0.252954 0.227877 0.234839 0.327020 0.347092</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.24981556e+00 9.98217735e-01 8.50456652e-01</array>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                  </list>
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            <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">-1165.4003581</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.543E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.035E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.5623172,11.0047927,3.5575244,-1.2249033,-8.4924202,-1.1454479</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16Cl1N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2498156 0.9982177 0.8504567</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.49093572"
                        y3="-2.57242805"
                        z3="0.18255602">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027454 -0.000056494 -0.000015445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000213868 -0.000190735 -0.000117937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000052921 0.000103029 0.000026980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000140401 0.000127059 -0.000220340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000307530 0.000380433 0.000098823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000061191 -0.000100560 0.000001694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000118151 0.000164177 -0.000151279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000065125 -0.000116661 0.000116438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000071164 0.000088308 0.000118709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000132868 -0.000116831 -0.000141617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000153557 -0.000068569 0.000106543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000077276 0.000117404 0.000003201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001133 0.000035019 -0.000040157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000249143 0.000141734 -0.000002711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000033018 -0.000134987 -0.000006641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000051027 -0.000060548 0.000005958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000091317 0.000123317 -0.000053077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000025363 0.000008130 -0.000067768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000019913 0.000061890 -0.000056700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006872 -0.000037882 0.000044686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018880 -0.000081622 0.000071924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017804 0.000015383 -0.000033580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010795 0.000056810 0.000016950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005037 -0.000050924 0.000035609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008622 -0.000047654 0.000017825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000055342 0.000017640 0.000059261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000113403 -0.000038454 0.000107392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000036203 -0.000016182 -0.000007469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000031767 0.000066954 0.000000326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006147 -0.000056862 -0.000006955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000024577 -0.000010842 0.000002899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000168121 -0.000258358 -0.000028824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000178498 -0.000063120 0.000115283</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.84307134"
                        y3="-0.31662085"
                        z3="-1.03377387"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.31636636"
                        y3="-0.5805569"
                        z3="0.01055784"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.53402256"
                        y3="-0.1158836"
                        z3="0.0304299"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.51008371"
                        y3="0.9645157"
                        z3="0.4029503"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.64352028"
                        y3="0.15111182"
                        z3="-1.09718326"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38622385"
                        y3="-1.57189045"
                        z3="0.61774718"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.37840527"
                        y3="0.86634635"
                        z3="-0.58996334"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.12794064"
                        y3="-0.85820972"
                        z3="1.13465687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.61457967"
                        y3="-1.15800135"
                        z3="-0.41033206"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.91061168"
                        y3="0.20662664"
                        z3="0.13825435"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.92545616"
                        y3="-0.79099169"
                        z3="0.25473167"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36785341"
                        y3="1.5592112"
                        z3="0.08625208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.7668691"
                        y3="-0.12829294"
                        z3="-0.39538951"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.291748"
                        y3="-0.47724817"
                        z3="0.35489781"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7368119"
                        y3="1.8875113"
                        z3="0.15910089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.70840527"
                        y3="0.87325001"
                        z3="0.30857005"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34731367"
                        y3="0.89812791"
                        z3="-1.50775863"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.35814358"
                        y3="-0.54748767"
                        z3="-1.91980382"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.07956787"
                        y3="-2.35264906"
                        z3="-0.11772187"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.90066808"
                        y3="-2.06729535"
                        z3="1.46152475"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.12989506"
                        y3="1.34529011"
                        z3="-1.44477942"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.68075164"
                        y3="1.66412922"
                        z3="0.13066517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.42071609"
                        y3="-0.14668512"
                        z3="1.94167208"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.56858993"
                        y3="-1.59597493"
                        z3="1.55930144"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.59207514"
                        y3="-1.61192936"
                        z3="-1.4259646"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.89560316"
                        y3="-1.96319607"
                        z3="0.2945922"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.62849914"
                        y3="2.36249096"
                        z3="0.0089328"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.02375912"
                        y3="-1.28641318"
                        z3="0.43825231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.04152385"
                        y3="2.93900728"
                        z3="0.11615145"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.77300638"
                        y3="1.11790179"
                        z3="0.37531869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.21274009"
                        y3="1.6932172"
                        z3="0.51657317"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.59377865"
                        y3="0.99941597"
                        z3="0.86168135"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.60089999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16ClN3O/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,6,7,8,9,10,12,11,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s1s11;s11;s2s5s10;s12;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s17;s5;s5;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258959</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16ClN3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.49094"
                        y3="-2.57243"
                        z3="0.18256"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.84307"
                        y3="-0.31662"
                        z3="-1.03377"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.31637"
                        y3="-0.58056"
                        z3="0.01056"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.53402"
                        y3="-0.11588"
                        z3="0.03043"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.51008"
                        y3="0.96452"
                        z3="0.40295"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.64352"
                        y3="0.15111"
                        z3="-1.09718"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38622"
                        y3="-1.57189"
                        z3="0.61775"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.37841"
                        y3="0.86635"
                        z3="-0.58996"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.12794"
                        y3="-0.85821"
                        z3="1.13466"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.61458"
                        y3="-1.1580"
                        z3="-0.41033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.91061"
                        y3="0.20663"
                        z3="0.13825"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.92546"
                        y3="-0.79099"
                        z3="0.25473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36785"
                        y3="1.55921"
                        z3="0.08625"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.76687"
                        y3="-0.12829"
                        z3="-0.39539"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.29175"
                        y3="-0.47725"
                        z3="0.3549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.73681"
                        y3="1.88751"
                        z3="0.1591"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.7084"
                        y3="0.87325"
                        z3="0.30857"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.34731"
                        y3="0.89813"
                        z3="-1.50776"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.35814"
                        y3="-0.54749"
                        z3="-1.9198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.07957"
                        y3="-2.35265"
                        z3="-0.11772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.90067"
                        y3="-2.0673"
                        z3="1.46153"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.1299"
                        y3="1.34529"
                        z3="-1.44478"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.68075"
                        y3="1.66413"
                        z3="0.13067"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.42072"
                        y3="-0.14669"
                        z3="1.94167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.56859"
                        y3="-1.59598"
                        z3="1.5593"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.59208"
                        y3="-1.61193"
                        z3="-1.42597"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.8956"
                        y3="-1.9632"
                        z3="0.29459"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.6285"
                        y3="2.36249"
                        z3="0.00893"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.02376"
                        y3="-1.28641"
                        z3="0.43825"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.04152"
                        y3="2.93901"
                        z3="0.11615"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.77301"
                        y3="1.1179"
                        z3="0.37532"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.21274"
                        y3="1.69322"
                        z3="0.51657"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.59378"
                        y3="0.99942"
                        z3="0.86168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C12H16ClN3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.60089999999985</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/C12H16ClN3O/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,6,7,8,9,10,12,11,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s1s11;s11;s2s5s10;s12;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s17;s5;s5;/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-27075.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=000258959-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">000258959</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000362 0.000110 0.030731 0.009003</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">-6.697738e-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">1298.4485031056</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.490936"
                                 y3="-2.572428"
                                 z3="0.182556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.843071"
                                 y3="-0.316621"
                                 z3="-1.033774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.316366"
                                 y3="-0.580557"
                                 z3="0.010558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.534023"
                                 y3="-0.115884"
                                 z3="0.03043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.510084"
                                 y3="0.964516"
                                 z3="0.40295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.64352"
                                 y3="0.151112"
                                 z3="-1.097183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.386224"
                                 y3="-1.57189"
                                 z3="0.617747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.378405"
                                 y3="0.866346"
                                 z3="-0.589963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.127941"
                                 y3="-0.85821"
                                 z3="1.134657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.61458"
                                 y3="-1.158001"
                                 z3="-0.410332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.910612"
                                 y3="0.206627"
                                 z3="0.138254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.925456"
                                 y3="-0.790992"
                                 z3="0.254732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.367853"
                                 y3="1.559211"
                                 z3="0.086252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.766869"
                                 y3="-0.128293"
                                 z3="-0.39539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.291748"
                                 y3="-0.477248"
                                 z3="0.354898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.736812"
                                 y3="1.887511"
                                 z3="0.159101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.708405"
                                 y3="0.87325"
                                 z3="0.30857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.347314"
                                 y3="0.898128"
                                 z3="-1.507759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.358144"
                                 y3="-0.547488"
                                 z3="-1.919804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.079568"
                                 y3="-2.352649"
                                 z3="-0.117722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.900668"
                                 y3="-2.067295"
                                 z3="1.461525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.129895"
                                 y3="1.34529"
                                 z3="-1.444779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.680752"
                                 y3="1.664129"
                                 z3="0.130665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.420716"
                                 y3="-0.146685"
                                 z3="1.941672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.56859"
                                 y3="-1.595975"
                                 z3="1.559301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.592075"
                                 y3="-1.611929"
                                 z3="-1.425965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.895603"
                                 y3="-1.963196"
                                 z3="0.294592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.628499"
                                 y3="2.362491"
                                 z3="0.008933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.023759"
                                 y3="-1.286413"
                                 z3="0.438252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.041524"
                                 y3="2.939007"
                                 z3="0.116151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.773006"
                                 y3="1.117902"
                                 z3="0.375319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.21274"
                                 y3="1.693217"
                                 z3="0.516573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.593779"
                                 y3="0.999416"
                                 z3="0.861681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H16ClN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.60089999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClN3O/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,6,7,8,9,10,12,11,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s1s11;s11;s2s5s10;s12;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 8.719163 0.000000 5.206466 3.687538 0.000000 3.144401 6.468397 2.888085 0.000000 7.846836 2.341440 2.711756 5.171948 0.000000 5.113622 4.225994 1.488338 2.466676 3.336048 0.000000 4.027758 4.915965 1.488820 2.480372 4.029639 2.444570 0.000000 4.544785 5.608828 2.491956 1.477223 4.250445 1.539269 2.901596 0.000000 3.271629 6.136621 2.475862 1.486123 4.802177 2.880420 1.536168 2.451763 0.000000 6.295192 2.462270 1.481874 4.300138 2.443038 2.463863 2.488739 3.821397 3.825378 0.000000 2.839346 7.859201 4.301547 1.417969 6.470688 3.763142 3.776528 2.491009 2.506471 5.717596 0.000000 1.835083 8.875378 5.251724 2.495002 7.641402 4.857034 4.396836 3.791540 3.178367 6.584002 1.427837 0.000000 4.134594 8.496616 5.150364 2.484349 6.910859 4.412978 4.917253 2.911917 3.629334 6.589335 1.428726 2.421314 0.000000 7.680075 1.265390 2.524738 5.317982 1.377504 3.213392 3.813028 4.503974 4.938975 1.545410 6.707138 7.748141 7.347374 0.000000 2.768105 10.230775 6.617886 3.788979 8.919262 6.142539 5.788497 4.950589 4.504088 7.972391 2.486851 1.405426 2.814375 9.096331 0.000000 4.630746 9.902288 6.538684 3.779948 8.301968 5.791485 6.198654 4.305681 4.840146 7.977616 2.482098 2.800325 1.409658 8.756913 2.436878 0.000000 4.099481 10.702865 7.179817 4.298978 9.219424 6.545577 6.574101 5.165563 5.202943 8.597376 2.881152 2.439571 2.449112 9.554029 1.414070 1.412466 0.000000 6.189555 3.731031 2.119612 3.419992 2.886657 1.105410 3.397419 2.172547 3.872041 2.652918 4.617084 5.810474 5.021026 2.853971 7.031237 6.385444 7.285797 0.000000 4.830706 4.577436 2.155361 2.751362 4.197150 1.116327 2.736668 2.174234 3.307519 2.782577 3.935614 4.810107 4.727102 3.757522 6.091017 6.017445 6.617187 1.799457 0.000000 3.589842 5.260753 2.164818 2.762018 4.800325 2.747036 1.115588 3.328148 2.169653 2.817639 3.944185 4.314825 5.218138 4.315211 5.708900 6.422858 6.639938 3.755920 2.565874 0.000000 4.601859 4.983364 2.118608 3.432748 4.137815 3.396239 1.105459 3.890005 2.170551 2.695952 4.631158 5.135832 5.767425 3.927209 6.488366 7.008422 7.325023 4.220175 3.746669 1.802679 0.000000 4.855023 6.213469 3.436726 2.115323 5.008842 2.166076 3.881053 1.103842 3.402261 4.621433 2.640739 3.907326 2.719977 5.220245 4.886870 3.984506 4.925425 2.518032 2.454082 4.110795 4.920927 0.000000 5.292515 5.650560 2.779977 2.157353 3.902228 2.173420 3.347650 1.116770 2.770522 4.106634 2.973136 4.364373 3.050733 4.492868 5.418628 4.423300 5.449785 2.459394 3.091041 4.044163 4.145227 1.800231 0.000000 4.178090 6.187414 2.740609 2.136661 4.508366 3.289160 2.171680 2.727123 1.115015 4.093342 2.968541 3.802337 3.758827 4.934698 4.983417 4.959894 5.478610 4.086807 3.993797 3.088926 2.471749 3.741285 2.574182 0.000000 2.558183 7.033504 3.428214 2.128218 5.803981 3.873326 2.169885 3.402816 1.099898 4.644371 2.658904 2.811533 3.919492 5.868733 4.069895 4.912521 4.979906 4.912220 4.112882 2.470098 2.515738 4.227055 3.772285 1.795933 0.000000 6.364976 2.626522 2.180541 4.624275 3.290249 2.648259 3.007348 4.143479 4.373226 1.112685 6.002790 6.780626 6.918358 2.154855 8.161718 8.274727 8.836441 2.802946 2.523363 2.927944 3.377250 4.753794 4.650963 4.852364 5.120859 0.000000 6.416510 2.875482 2.118102 4.806655 2.993464 3.388099 2.560182 4.599938 4.015219 1.106450 6.200380 6.921163 7.188994 2.145239 8.321322 8.549857 9.059502 3.719253 3.653283 2.872582 2.313511 5.493280 4.849704 4.252931 4.654391 1.782087 0.000000 5.012721 8.005575 4.921737 2.709369 6.308073 4.101195 4.993853 2.573867 3.837349 6.329259 2.178087 3.418621 1.094478 6.875188 3.908543 2.166366 3.434158 4.500200 4.594349 5.438953 5.847055 2.322454 2.415609 3.772363 4.381381 6.716349 7.022028 0.000000 2.852088 11.008876 7.386379 4.657702 9.796024 6.991184 6.418847 5.905504 5.216162 8.680869 3.465668 2.163792 3.908365 9.894069 1.094320 3.436270 2.186415 7.930441 6.843619 6.220656 7.043050 5.866990 6.429755 5.762079 4.604466 8.821217 8.946155 5.002660 0.000000 5.725788 10.470275 7.267823 4.652125 8.781279 6.447035 7.075326 4.932575 5.730676 8.699344 3.465137 3.895857 2.169310 9.341188 3.433717 1.095599 2.179245 6.900690 6.742194 7.367625 7.885603 4.503030 4.891361 5.724125 5.891521 9.020032 9.330671 2.483255 4.350024 0.000000 4.942436 11.788836 8.273799 5.393340 10.284271 7.622847 7.651688 6.231766 6.269194 9.691427 3.975514 3.430300 3.445777 10.641239 2.176935 2.187495 1.094388 8.338698 7.674270 7.697115 8.379176 5.933731 6.481451 6.512667 5.987728 9.919745 10.147989 4.342831 2.519139 2.526187 0.000000 8.812146 2.615405 3.716865 6.044375 1.018647 4.209706 5.031241 5.027816 5.722498 3.397457 7.286647 8.512937 7.593979 2.085276 9.750505 8.958796 9.957145 3.597326 5.080807 5.818460 5.099432 5.701904 4.548482 5.327255 6.732744 4.162211 3.892747 6.892618 10.661625 9.346322 11.001707 0.000000 7.088232 3.222424 2.202841 4.355872 1.025313 2.891415 3.397708 3.530384 3.941741 2.504575 5.608046 6.787811 6.037857 2.056233 8.038588 7.417540 8.321545 2.679213 3.889426 4.303118 3.554033 4.393761 3.076029 3.542352 4.954598 3.471664 3.031461 5.464187 8.925596 7.913007 9.380152 1.794852 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16ClN3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.539251"
                                 y3="2.27709"
                                 z3="-0.233904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.85328"
                                 y3="-0.058562"
                                 z3="-0.599881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.257688"
                                 y3="0.288163"
                                 z3="0.141362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.587837"
                                 y3="-0.179123"
                                 z3="-0.018826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.407348"
                                 y3="-1.211915"
                                 z3="0.835876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.669061"
                                 y3="-0.53909"
                                 z3="-0.946903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.288016"
                                 y3="1.326826"
                                 z3="0.585769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.365237"
                                 y3="-1.209912"
                                 z3="-0.478513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.009738"
                                 y3="0.658415"
                                 z3="1.064175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.587203"
                                 y3="0.829351"
                                 z3="-0.226682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.970122"
                                 y3="-0.493923"
                                 z3="0.009942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.986298"
                                 y3="0.507874"
                                 z3="-0.04011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.42824"
                                 y3="-1.84685"
                                 z3="0.041159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.73011"
                                 y3="-0.192615"
                                 z3="-0.032669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.357684"
                                 y3="0.20116"
                                 z3="-0.018917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.800241"
                                 y3="-2.170461"
                                 z3="0.036288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.775769"
                                 y3="-1.149105"
                                 z3="0.020893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.399005"
                                 y3="-1.317654"
                                 z3="-1.234913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.451338"
                                 y3="0.084222"
                                 z3="-1.847051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.042723"
                                 y3="2.039563"
                                 z3="-0.236652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.738017"
                                 y3="1.89528"
                                 z3="1.420274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.07771"
                                 y3="-1.762921"
                                 z3="-1.324945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.607301"
                                 y3="-1.940915"
                                 z3="0.330322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.216508"
                                 y3="0.020878"
                                 z3="1.950526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.733571"
                                 y3="1.429011"
                                 z3="1.367528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.645342"
                                 y3="1.192604"
                                 z3="-1.276794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.816648"
                                 y3="1.693751"
                                 z3="0.424776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.688852"
                                 y3="-2.652221"
                                 z3="0.091797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.09019"
                                 y3="1.012937"
                                 z3="-0.063508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.105592"
                                 y3="-3.222335"
                                 z3="0.061975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.843467"
                                 y3="-1.389268"
                                 z3="0.0262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.095741"
                                 y3="-1.926362"
                                 z3="1.066792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.458186"
                                 y3="-1.208507"
                                 z3="1.223623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H16ClN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">237.60089999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClN3O/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,6,7,8,9,10,12,11,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s1s11;s11;s2s5s10;s12;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0181723 0.1853109 0.1637636</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= 9591 NPrTT= 47990 LenC2= 8457 LenP2D= 27461.</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= 210 RedAO= T EigKep= 7.23D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 201 202 202 202 202 MxSgAt= 33 MxSgA2= 33.</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">-1165.08898387458</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.34023094122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.748752933355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.01888101899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.678650077771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.37772155088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358840531891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.38926595459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011544403704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.39763214163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008366187039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.39953579929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001903657666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40017780914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000642009850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40034957240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171763259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40037956775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029995349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40038540474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005836990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40046568538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080280642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40046545327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000232118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40046589110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000437838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40046604571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40046608410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40046608549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40046608569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40046608570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.40046608571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1165.40046609</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">1.160603801007e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.332520430274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708067660076e+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=250283734.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153784 IEndB=      153784 NGot=   402653184 MDV=   157066311</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066311 LenY=   157021770</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=  22155 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652640 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=250139779.</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= 22155 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 3.58D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.11D+02 1.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 4.65D-01 7.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 1.95D-04 1.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 2.92D-08 1.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 2.89D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.05D-15 2.40D-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 474 with 102 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 163.05 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">225.869 11.696 164.784 -3.837 -4.700 98.511</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">360.284 25.169 321.643 -15.924 -17.969 169.361</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">PT2093.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T16:25:22.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-100.70527 -18.72728 -14.02222 -14.01380 -14.01369 -9.99907 -9.96671 -9.96181 -9.94132 -9.93599 -9.93543 -9.93458 -9.93361 -9.92138 -9.91683 -9.91609 -9.91402 -9.18429 -7.00991 -6.99650 -6.99598 -0.93906 -0.88601 -0.85280 -0.81991 -0.80040 -0.76052 -0.70993 -0.70396 -0.67530 -0.66203 -0.60931 -0.60151 -0.55944 -0.54475 -0.52984 -0.51380 -0.49147 -0.48635 -0.45419 -0.44320 -0.43659 -0.43202 -0.42173 -0.40928 -0.40374 -0.39620 -0.38619 -0.38416 -0.37109 -0.35930 -0.34663 -0.34145 -0.33677 -0.32997 -0.32467 -0.32003 -0.31850 -0.30909 -0.28988 -0.26873 -0.25307 -0.22647 -0.22493 -0.20597 -0.18622 -0.17989</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.04937 -0.04344 -0.01984 -0.01778 0.05853 0.06984 0.07620 0.08110 0.08669 0.09693 0.10405 0.11051 0.11930 0.12274 0.12330 0.12390 0.13669 0.13891 0.14034 0.15550 0.15823 0.16637 0.16731 0.17603 0.18541 0.19129 0.19383 0.19803 0.20309 0.21729 0.22886 0.23027 0.24240 0.25061 0.26163 0.27233 0.28034 0.28764 0.30189 0.30746 0.31379 0.32109 0.33163 0.33631 0.34638 0.34863 0.35873 0.36014 0.36382 0.36713 0.37134 0.37857 0.38843 0.39441 0.40197 0.41447 0.41822 0.42483 0.43153 0.44442 0.45461 0.45860 0.47338 0.48350 0.48550 0.50852 0.51331 0.52016 0.53288 0.56519 0.57626 0.58046 0.60397 0.60927 0.62550 0.63612 0.66416 0.68221 0.69640 0.72357 0.74474 0.75880 0.78481 0.79236 0.80383 0.81902 0.83333 0.84745 0.86345 0.87864 0.89924 0.91634 0.92020 0.92917 0.95765 0.96149 0.97343 0.98158 1.00082 1.01035 1.02879 1.04994 1.06365 1.08784 1.11601 1.12977 1.13759 1.14755 1.15192 1.15689 1.17104 1.20528 1.25307 1.28008 1.29352 1.30828 1.33575 1.45777 1.50861 1.54116 1.57784 1.69131 5.88844 5.91115 5.94535 8.83243 22.27822 22.42009 22.51072 22.53105 22.56218 22.56690 22.59112 22.62670 22.64368 22.66112 22.66624 22.76516 31.44284 31.52454 31.56795 41.56212 217.73633</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.062176 -0.260549 -0.141364 -0.167343 -0.598925 -0.378813 -0.361046 -0.412823 -0.402751 -0.417804 0.536677 -0.299880 -0.340020 0.167606 -0.220430 -0.240549 -0.245075 0.228832 0.211178 0.209900 0.212349 0.235661 0.193218 0.210035 0.236645 0.230087 0.240672 0.246865 0.252967 0.227882 0.234857 0.327036 0.347078</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 N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.062176 -0.260549 -0.141364 -0.167343 0.075189 0.061198 0.061203 0.016056 0.043930 0.052955 0.536677 -0.299880 -0.093155 0.167606 0.032537 -0.012667 -0.010218</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.31643213e+00 -9.22623251e-01 8.35224586e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25868542e+02 1.16957460e+01 1.64784271e+02 -3.83743343e+00 -4.69973446e+00 9.85113121e+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">-0.0022 -0.0017 0.0011 7.4026 9.7228 16.8007 31.2941 46.6074 57.2205</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">30.8503 46.3793 57.1979 83.8283 88.2125 122.3079 167.5995 195.1918 222.5314 243.3600 268.5436 300.4330 329.8684 341.5482 360.0962 409.3601 418.6237 447.9037 475.8022 486.2760 502.8377 521.6832 549.0523 571.9415 625.0313 634.3803 659.0782 713.0910 731.7429 735.4102 753.8281 787.8816 843.0973 850.0392 855.5004 921.7303 929.3882 936.8436 972.3005 993.4675 1006.7439 1013.2524 1041.8705 1055.0611 1062.2821 1066.4093 1098.7206 1121.8540 1136.4356 1136.9487 1166.7861 1174.9696 1204.9425 1227.1680 1236.9238 1269.4476 1279.8962 1298.4509 1318.2699 1336.0142 1342.7864 1355.2276 1359.8935 1370.4476 1378.2290 1383.3719 1428.2468 1449.7453 1457.5020 1460.1628 1463.1891 1471.2132 1480.8679 1533.4139 1561.4647 1605.7010 1653.4534 2885.4427 2902.3066 2904.4479 2917.7613 2941.2985 3035.5228 3040.2531 3043.2704 3058.4779 3101.7566 3133.4263 3150.2089 3159.5523 3174.5446 3445.7473 3646.8432</array>
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                             units="nonsi:hartree">-1165.116497</scalar>
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                             units="nonsi:hartree">-1165.176419</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.879790</scalar>
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                             dictRef="g:irspectrum">000258959</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6046</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.4414 15.7926 5.6488 0.3510 9.3972 -0.0223</array>
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               </property>
            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.854E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2682143</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16Cl1N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2498443 0.9981952 0.850484</array>
                  <array dataType="xsd:double"
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                        y3="-0.316621"
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                        z3="-0.589963"/>
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                        y3="1.887511"
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                        id="a17"
                        x3="4.708405"
                        y3="0.87325"
                        z3="0.30857"/>
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                        x3="-2.347314"
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                        z3="-1.507759"/>
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                        x3="-1.900668"
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                        id="a31"
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">237.60089999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16ClN3O/c13-10-3-1-2-4-11(10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,6,7,8,9,10,12,11,14,1,5,3,4,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s4;s1s11;s11;s2s5s10;s12;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
