<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299761</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-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="6.06761"
                        y3="1.14063"
                        z3="0.0036"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.23341"
                        y3="-1.49156"
                        z3="0.39709"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.15907"
                        y3="0.81669"
                        z3="0.76422"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.20122"
                        y3="1.70402"
                        z3="-0.95945"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.39231"
                        y3="0.2293"
                        z3="-0.89458"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.06065"
                        y3="0.64403"
                        z3="0.77375"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.23052"
                        y3="0.92342"
                        z3="-0.02027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.33465"
                        y3="-0.65654"
                        z3="-1.46751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.87053"
                        y3="-0.69367"
                        z3="-0.53679"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00602"
                        y3="-0.17548"
                        z3="-2.87968"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.98069"
                        y3="0.13249"
                        z3="-0.72003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.84183"
                        y3="-1.58386"
                        z3="0.55313"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.05567"
                        y3="0.04741"
                        z3="0.17947"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.23329"
                        y3="-0.30048"
                        z3="0.10762"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.91776"
                        y3="-1.65989"
                        z3="1.44061"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.03812"
                        y3="-0.84554"
                        z3="1.26007"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.15452"
                        y3="0.09294"
                        z3="1.6097"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.38275"
                        y3="-0.31226"
                        z3="0.79835"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.77004"
                        y3="-1.69883"
                        z3="-1.53121"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3556"
                        y3="0.85899"
                        z3="-2.91307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.89339"
                        y3="-0.22433"
                        z3="-3.52702"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7657"
                        y3="-0.80808"
                        z3="-3.33811"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.19861"
                        y3="1.2277"
                        z3="-0.92577"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.03335"
                        y3="0.84463"
                        z3="-1.55074"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.04689"
                        y3="-2.21168"
                        z3="0.71156"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.88276"
                        y3="-2.35622"
                        z3="2.27984"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.89107"
                        y3="-0.89385"
                        z3="1.94497"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.31285"
                        y3="1.50494"
                        z3="0.28101"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.41552"
                        y3="0.86835"
                        z3="2.3681"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.76998"
                        y3="-0.79934"
                        z3="2.16834"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.13462"
                        y3="-1.04623"
                        z3="0.0053"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.1707"
                        y3="-0.75089"
                        z3="1.43897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C11H14ClN3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">257.5889999999998</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/C11H14ClN3O3/c1-8(14-11(16)13-6-5-12)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13-14H,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,12,16,18,17,11,8,9,13,14,1,6,5,7,2,3,4/E:(17,18)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32ClO1O1O1NNNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s9;s7s11;s2s5s6;s12;s13s15;s6;s1s17;s8;s10;s10;s10;s5;s11;s12;s15;s16;s6;s17;s17;s18;s18;/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-11316.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=000299761.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000299761</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 15 15 16 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">18 14 7 7 8 14 23 14 17 28 13 9 10 19 11 12 20 21 22 13 24 15 25 16 16 26 27 18 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7921 1.2258 1.2203 1.2216 1.4939 1.4115 1.0175 1.4214 1.4829 1.0235 1.479 1.5232 1.5276 1.1314 1.3959 1.4075 1.0964 1.0995 1.0981 1.4043 1.0954 1.3968 1.0996 1.4019 1.3968 1.0911 1.095 1.5268 1.1156 1.1208 1.1087 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">8 8 14 14 14 17 3 3 4 5 5 5 9 9 10 8 8 11 8 8 8 20 20 21 9 9 13 9 9 15 7 7 11 2 2 5 12 12 16 13 13 15 6 6 6 18 18 29 1 1 1 17 17 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">14 23 23 17 28 28 4 13 13 9 10 19 10 19 19 11 12 12 20 21 22 21 22 22 13 24 24 15 25 25 11 16 16 5 6 6 16 26 26 15 27 27 18 29 30 29 30 30 17 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">118.1371 115.8055 120.2302 116.526 118.4728 113.7169 124.6394 117.7634 117.5971 109.8954 108.6694 107.1828 113.7233 108.4481 108.7146 122.3182 118.1923 119.4832 113.3433 110.8951 110.8352 106.8698 107.4001 107.2051 119.2661 121.5022 119.2317 120.7115 119.2848 119.9961 119.0574 119.4253 121.5172 122.1713 122.3418 115.4773 120.2641 119.9173 119.8184 118.7526 120.0328 121.2145 113.1083 107.3072 108.8906 110.9481 109.245 107.1442 109.1438 107.759 107.8234 112.0726 111.7472 108.1291</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">14 14 14 23 23 23 8 8 23 23 17 17 28 28 14 14 14 28 28 28 3 3 4 4 5 5 10 10 19 19 5 5 5 9 9 9 19 19 19 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 7 7 11 11 12 12 26 26 6 6 6 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">8 8 8 8 8 8 14 14 14 14 14 14 14 14 17 17 17 17 17 17 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">9 10 19 9 10 19 2 6 2 6 2 5 2 5 18 29 30 18 29 30 11 16 11 16 11 12 11 12 11 12 20 21 22 20 21 22 20 21 22 13 24 13 24 15 25 15 25 7 16 7 16 16 26 16 26 15 27 15 27 13 27 13 27 1 31 32 1 31 32 1 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">80.8356 -154.1416 -36.8204 -72.389 52.6338 169.955 9.276 -169.6184 161.2804 -17.614 14.0761 -167.0316 155.5297 -25.578 80.7403 -156.5687 -40.913 -62.5111 60.1799 175.8356 178.9941 -1.1037 -1.0728 178.8293 95.8164 -83.268 -26.2489 154.6666 -147.3167 33.5988 -59.5254 60.6782 179.6288 63.2158 -176.5806 -57.6301 -175.8656 -55.662 63.2886 -179.8255 0.2866 -0.7525 179.3597 179.9174 0.9183 0.8062 -178.1929 -179.9049 0.1951 -0.0145 -179.9145 -0.2846 179.8599 178.7073 -1.1482 -179.5762 0.2833 0.3235 -179.817 -0.2768 179.8655 179.5788 -0.2789 62.7317 -56.5542 -178.1049 -57.9117 -177.1976 61.2518 -175.8145 64.8996 -56.6511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 49874 LenC2= 8419 LenP2D= 27070.</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= 216 RedAO= T EigKep= 6.16D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 18 out of a maximum of 168</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="90">0.00090 0.00189 0.00407 0.00423 0.00449 0.00647 0.00777 0.00954 0.01405 0.01527 0.01595 0.01651 0.02038 0.02050 0.02091 0.02099 0.02106 0.02132 0.02147 0.04153 0.04300 0.05215 0.05334 0.05410 0.05460 0.05663 0.05789 0.05947 0.07305 0.09433 0.10363 0.12790 0.15257 0.15920 0.15946 0.15955 0.15992 0.15999 0.16003 0.16058 0.16068 0.16121 0.16165 0.18475 0.19760 0.21821 0.22010 0.22139 0.22638 0.23071 0.23483 0.23827 0.24462 0.24995 0.25009 0.25137 0.25635 0.27268 0.28600 0.29789 0.30596 0.30739 0.31007 0.31927 0.32174 0.32801 0.33017 0.33736 0.33770 0.33872 0.34098 0.34234 0.34288 0.34628 0.34719 0.35483 0.37540 0.41710 0.42023 0.42311 0.43780 0.44206 0.44947 0.45202 0.45460 0.46292 0.47457 0.82272 0.93549 0.94960</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10615390D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00397442 0.00000602 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000257 0.00000071 0.00000071</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">3.59836 2.41050 2.44007 2.44254 2.80030 2.63544 1.93130 2.63746 2.76416 1.93096 2.80661 2.91103 2.90980 2.08919 2.66696 2.69060 2.09129 2.08416 2.08636 2.66871 2.06540 2.66771 2.07242 2.66429 2.66671 2.06874 2.06541 2.88989 2.09058 2.09145 2.07732 2.07889 2.12063 2.05132 2.10066 2.11289 2.11245 2.04613 2.16113 2.06121 2.06085 1.93254 1.91664 1.82518 2.00077 1.87378 1.90597 2.14238 2.06752 2.07319 1.95755 1.91282 1.93561 1.88232 1.88175 1.89180 2.08153 2.13427 2.06737 2.11187 2.06834 2.10297 2.06937 2.07473 2.13908 2.13928 2.13839 2.00552 2.10308 2.09179 2.08830 2.05758 2.09002 2.13558 1.97424 1.92884 1.85961 1.91425 1.89360 1.89053 1.91729 1.83629 1.83317 1.96424 1.95852 1.94542 1.65092 -2.40529 -0.36218 -1.33534 0.89164 2.93475 -0.01510 3.12662 2.96682 -0.17465 0.01544 -3.12627 2.98864 -0.15307 1.92986 -2.19940 -0.14918 -1.04951 1.10442 -3.12855 3.12892 -0.00883 -0.01436 3.13108 1.89367 -1.23230 -0.28640 2.87081 -2.40698 0.75023 -1.05754 1.03258 3.12061 1.13087 -3.06219 -0.97416 -3.04944 -0.95932 1.12871 -3.11638 0.03122 0.00955 -3.12604 3.12174 -0.01788 -0.00487 3.13870 3.13733 -0.00826 -0.01004 3.12756 -0.00155 3.13553 3.13803 -0.00807 3.13942 0.00205 0.00184 -3.13554 0.00307 3.14033 -3.13401 0.00324 1.09576 -0.94395 3.12809 -1.06619 -3.10590 0.96614 -3.12811 1.11537 -1.09577</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">0.00014 -0.00001 -0.00005 -0.00003 0.00006 0.00000 0.00001 -0.00003 -0.00005 0.00002 -0.00005 0.00006 -0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00005 0.00000 0.00002 0.00001 -0.00002 -0.00005 -0.00016 0.00001 0.00006 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00012 -0.00020 0.00013 -0.00008 0.00002 0.00003 -0.00014 0.00010 0.00003 -0.00004 0.00009 0.00002 -0.00005 -0.00007 0.00005 0.00003 0.00000 -0.00003 -0.00007 -0.00006 0.00014 0.00002 0.00004 -0.00006 -0.00003 -0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00006 0.00015 -0.00008 -0.00008 0.00006 0.00001 -0.00005 -0.00004 -0.00008 0.00010 0.00000 0.00005 -0.00215 -0.00231 -0.00230 -0.00071 -0.00088 -0.00086 0.00136 0.00111 -0.00014 -0.00038 -0.00015 0.00010 0.00018 0.00042 0.00171 0.00167 0.00172 0.00140 0.00137 0.00141 -0.00005 -0.00004 -0.00004 -0.00003 -0.00326 -0.00307 -0.00303 -0.00283 -0.00303 -0.00284 0.00057 0.00054 0.00067 0.00051 0.00048 0.00061 0.00050 0.00048 0.00061 0.00022 0.00028 0.00002 0.00008 -0.00026 0.00007 -0.00007 0.00026 0.00004 0.00004 -0.00001 -0.00002 0.00007 0.00011 -0.00027 -0.00023 -0.00004 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00005 -0.00005 0.00009 0.00011 -0.00005 0.00000 0.00002 -0.00013 0.00000 0.00002 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00008 0.00004 0.00000 0.00011 -0.00005 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 -0.00008 0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00026 -0.00027 -0.00027 -0.00084 -0.00085 -0.00085 -0.00007 -0.00009 0.00053 0.00052 0.00020 0.00022 0.00064 0.00066 0.00043 0.00047 0.00041 -0.00001 0.00003 -0.00003 0.00004 0.00004 0.00003 0.00004 -0.00075 -0.00074 -0.00075 -0.00074 -0.00071 -0.00070 0.00011 0.00013 0.00012 0.00013 0.00015 0.00013 0.00009 0.00011 0.00009 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00006 0.00004 0.00007 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00007 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00016 -0.00011 -0.00013 -0.00021 -0.00016 -0.00017 -0.00013 -0.00008 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">0.00016 0.00001 -0.00004 -0.00002 0.00007 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00008 -0.00008 0.00005 0.00006 0.00008 -0.00003 0.00000 0.00000 0.00000 0.00015 -0.00021 0.00016 -0.00011 0.00000 0.00003 -0.00016 0.00014 0.00001 0.00000 0.00007 -0.00002 -0.00005 -0.00007 0.00007 0.00002 0.00002 -0.00005 -0.00005 -0.00007 0.00011 0.00000 0.00003 -0.00003 -0.00005 -0.00001 0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00007 0.00018 -0.00005 -0.00007 0.00007 -0.00007 -0.00002 -0.00009 -0.00008 0.00009 0.00002 0.00006 -0.00240 -0.00258 -0.00256 -0.00155 -0.00173 -0.00171 0.00129 0.00103 0.00040 0.00014 0.00005 0.00031 0.00082 0.00108 0.00214 0.00214 0.00213 0.00140 0.00140 0.00138 -0.00001 0.00000 -0.00001 0.00001 -0.00401 -0.00380 -0.00377 -0.00357 -0.00374 -0.00354 0.00068 0.00067 0.00079 0.00064 0.00063 0.00075 0.00059 0.00058 0.00070 0.00018 0.00025 -0.00002 0.00004 -0.00023 0.00013 -0.00003 0.00033 0.00006 0.00005 0.00000 -0.00002 0.00006 0.00007 -0.00030 -0.00030 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00005 -0.00008 -0.00001 -0.00017 -0.00021 -0.00014 -0.00031 -0.00013 -0.00006 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">3.59852 2.41051 2.44003 2.44252 2.80037 2.63542 1.93131 2.63743 2.76414 1.93097 2.80659 2.91106 2.90980 2.08916 2.66699 2.69060 2.09130 2.08416 2.08634 2.66868 2.06542 2.66774 2.07241 2.66432 2.66667 2.06874 2.06541 2.88986 2.09061 2.09146 2.07732 2.07889 2.12055 2.05123 2.10071 2.11296 2.11253 2.04609 2.16113 2.06121 2.06084 1.93269 1.91644 1.82534 2.00067 1.87379 1.90600 2.14222 2.06766 2.07320 1.95756 1.91289 1.93559 1.88227 1.88168 1.89187 2.08155 2.13429 2.06732 2.11183 2.06828 2.10308 2.06937 2.07476 2.13905 2.13923 2.13838 2.00558 2.10311 2.09177 2.08829 2.05759 2.09003 2.13555 1.97416 1.92902 1.85956 1.91418 1.89367 1.89046 1.91726 1.83620 1.83310 1.96432 1.95854 1.94548 1.64851 -2.40788 -0.36474 -1.33689 0.88991 2.93305 -0.01381 3.12764 2.96722 -0.17451 0.01550 -3.12596 2.98946 -0.15200 1.93200 -2.19726 -0.14705 -1.04811 1.10582 -3.12717 3.12890 -0.00883 -0.01436 3.13109 1.88966 -1.23610 -0.29018 2.86724 -2.41073 0.74669 -1.05686 1.03325 3.12140 1.13151 -3.06156 -0.97342 -3.04885 -0.95873 1.12941 -3.11619 0.03147 0.00952 -3.12600 3.12150 -0.01775 -0.00490 3.13903 3.13739 -0.00822 -0.01004 3.12754 -0.00148 3.13560 3.13773 -0.00837 3.13939 0.00203 0.00182 -3.13555 0.00303 3.14028 -3.13406 0.00319 1.09568 -0.94395 3.12792 -1.06640 -3.10604 0.96583 -3.12824 1.11531 -1.09600</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">0.000015 0.000004 0.014093 0.003976</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.046884e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 15 15 16 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">18 14 7 7 8 14 23 14 17 28 13 9 10 19 11 12 20 21 22 13 24 15 25 16 16 26 27 18 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.9042 1.2756 1.2912 1.2925 1.4819 1.3946 1.022 1.3957 1.4627 1.0218 1.4852 1.5405 1.5398 1.1056 1.4113 1.4238 1.1067 1.1029 1.1041 1.4122 1.093 1.4117 1.0967 1.4099 1.4112 1.0947 1.093 1.5293 1.1063 1.1067 1.0993 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">8 8 14 14 14 17 3 3 4 5 5 5 9 9 10 8 8 11 8 8 8 20 20 21 9 9 13 9 9 15 7 7 11 2 2 5 12 12 16 13 13 15 6 6 6 18 18 29 1 1 1 17 17 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">14 23 23 17 28 28 4 13 13 9 10 19 10 19 19 11 12 12 20 21 22 21 22 22 13 24 24 15 25 25 11 16 16 5 6 6 16 26 26 15 27 27 18 29 30 29 30 30 17 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">121.503 117.5318 120.3589 121.0599 121.0346 117.2344 123.8237 118.0985 118.0777 110.7263 109.8156 104.5753 114.6359 107.3598 109.204 122.7491 118.46 118.785 112.1596 109.5963 110.9025 107.849 107.8163 108.3921 119.2629 122.2846 118.4516 121.0015 118.5072 120.4912 118.566 118.8735 122.5601 122.5717 122.5205 114.9079 120.4976 119.8509 119.6511 117.8907 119.7492 122.3597 113.1154 110.5143 106.5476 109.6783 108.4952 108.3193 109.8524 105.2118 105.033 112.5424 112.2147 111.4645</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">14 14 14 23 23 23 8 8 23 23 17 17 28 28 14 14 14 28 28 28 3 3 4 4 5 5 10 10 19 19 5 5 5 9 9 9 19 19 19 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 7 7 11 11 12 12 26 26 6 6 6 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">8 8 8 8 8 8 14 14 14 14 14 14 14 14 17 17 17 17 17 17 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">9 10 19 9 10 19 2 6 2 6 2 5 2 5 18 29 30 18 29 30 11 16 11 16 11 12 11 12 11 12 20 21 22 20 21 22 20 21 22 13 24 13 24 15 25 15 25 7 16 7 16 16 26 16 26 15 27 15 27 13 27 13 27 1 31 32 1 31 32 1 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">94.5905 -137.8132 -20.7512 -76.5093 51.087 168.149 -0.865 179.1419 169.9864 -10.0067 0.8849 -179.122 171.2364 -8.7705 110.5727 -126.0164 -8.5475 -60.1323 63.2786 -179.2526 179.2737 -0.506 -0.8226 179.3978 108.4995 -70.6056 -16.4096 164.4853 -137.91 42.9849 -60.5929 59.1624 178.7976 64.794 -175.4508 -55.8155 -174.7199 -54.9647 64.6705 -178.5553 1.7887 0.547 -179.1089 178.8623 -1.0246 -0.279 179.8342 179.7555 -0.4734 -0.5753 179.1958 -0.0886 179.6528 179.7961 -0.4625 179.8757 0.1174 0.1053 -179.653 0.1761 179.9277 -179.5658 0.1858 62.7822 -54.0842 179.2264 -61.0884 -177.9548 55.3558 -179.2274 63.9062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="6.067612"
                                 y3="1.140631"
                                 z3="0.003601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.233415"
                                 y3="-1.491563"
                                 z3="0.397085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.15907"
                                 y3="0.81669"
                                 z3="0.764223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.201224"
                                 y3="1.704017"
                                 z3="-0.95945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.392309"
                                 y3="0.229296"
                                 z3="-0.89458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.060647"
                                 y3="0.644033"
                                 z3="0.773751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.230519"
                                 y3="0.923418"
                                 z3="-0.020272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.334645"
                                 y3="-0.656541"
                                 z3="-1.467505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.870529"
                                 y3="-0.693665"
                                 z3="-0.536791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.006018"
                                 y3="-0.175478"
                                 z3="-2.879676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.980686"
                                 y3="0.132494"
                                 z3="-0.720033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.841831"
                                 y3="-1.583857"
                                 z3="0.55313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.055671"
                                 y3="0.047407"
                                 z3="0.179465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.233286"
                                 y3="-0.300479"
                                 z3="0.107619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.917762"
                                 y3="-1.659893"
                                 z3="1.440613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.038124"
                                 y3="-0.845538"
                                 z3="1.260069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.154518"
                                 y3="0.092936"
                                 z3="1.609699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.382747"
                                 y3="-0.312264"
                                 z3="0.798354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.770042"
                                 y3="-1.698833"
                                 z3="-1.531205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.355603"
                                 y3="0.858994"
                                 z3="-2.913066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.893393"
                                 y3="-0.224332"
                                 z3="-3.527023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.765701"
                                 y3="-0.808081"
                                 z3="-3.338106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.198605"
                                 y3="1.227699"
                                 z3="-0.925767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.033345"
                                 y3="0.84463"
                                 z3="-1.550735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.046885"
                                 y3="-2.211684"
                                 z3="0.71156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.882755"
                                 y3="-2.356216"
                                 z3="2.279844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.891069"
                                 y3="-0.893849"
                                 z3="1.944974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.312846"
                                 y3="1.504941"
                                 z3="0.281007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.41552"
                                 y3="0.86835"
                                 z3="2.368103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.769981"
                                 y3="-0.799337"
                                 z3="2.168344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.134623"
                                 y3="-1.046232"
                                 z3="0.005298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.170698"
                                 y3="-0.750894"
                                 z3="1.438972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">257.5889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClN3O3/c1-8(14-11(16)13-6-5-12)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13-14H,5-6H2,1H3">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">0.74381 1.22407 0.97352 1.01255 1.07915 0.92285 1.79999 1.78931 1.79943 0.22772 0.22830 0.22779 0.88615 0.75393 0.87921 0.91638 0.66505 0.89452 1.13240 0.85930 0.96410 0.84499 1.20583 1.05620 1.16445 0.42778 0.22578 0.40508 1.13260 0.85893 0.98196 0.90661 1.05959 1.21615 1.07437 0.26507 0.39326 0.29523 1.13259 0.85894 0.98157 0.90494 1.32191 1.03507 0.99428 0.42132 0.28885 0.24876 1.15920 0.83109 0.82439 0.72776 1.03846 0.95990 1.09735 0.28186 0.13058 0.33593 1.15923 0.83111 0.82688 0.73303 1.03129 0.98614 1.06859 0.27365 0.17656 0.28865 1.15950 0.83051 0.90088 0.56371 1.01282 0.99776 0.97250 0.17953 0.21823 0.13731 1.17434 0.81408 0.72680 0.63479 0.82630 0.89594 0.87252 0.04184 0.20359 0.03923 1.17438 0.81389 0.75806 0.37167 0.88428 0.84221 0.87203 -0.16318 -0.06575 -0.04111 1.17419 0.81429 0.72330 0.70909 0.93669 0.91949 0.87551 0.23998 0.20517 0.15096 1.17431 0.81391 0.74856 0.59413 0.88948 0.86129 0.88959 0.15475 0.23479 0.18295 1.17440 0.81395 0.75803 0.57328 0.92196 0.83652 0.85666 0.16838 0.19395 0.10035 1.17436 0.81388 0.76635 0.36138 0.82609 0.84196 0.92223 -0.01022 0.04742 -0.08113 1.17447 0.81442 0.79514 0.13380 0.83093 0.86317 0.81215 0.08775 0.05545 0.13027 1.17437 0.81408 0.75518 0.52584 0.89037 0.84763 0.88711 -0.02230 0.16774 0.16463 1.17436 0.81402 0.75431 0.57142 0.92579 0.82888 0.87062 0.15403 0.13969 0.15351 1.17433 0.81430 0.73114 0.61845 0.81655 0.94399 0.86604 0.04687 0.25294 0.11195 1.17437 0.81414 0.73457 0.75116 0.90502 0.80826 0.91770 0.17399 0.09578 0.22034 0.50048 0.23591 0.51572 0.27642 0.51036 0.24197 0.51070 0.25361 0.49837 0.21472 0.50793 0.21126 0.50634 0.19409 0.51620 0.24181 0.50731 0.20792 0.49435 0.21568 0.50777 0.24367 0.49977 0.24279 0.50545 0.20330 0.50807 0.22310</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8757 -1.1919 0.3214</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0676</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.3200 -113.6921 -105.6440</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0562 3.5453 -1.8344</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.7680 5.8600 13.9080 9.0562 3.5453 -1.8344</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.3501 18.0414 2.4820 -39.0661 -82.4450 44.1844 -40.5883 -8.0342 5.0868 -1.8064</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9642.7730 -754.0818 -982.0463 -94.6295 87.4270 -21.4786 72.0934 -141.5894 67.6666 -1626.8933 -1525.2017 -277.2726 10.0869 -89.9002 -2.1838</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.200982"
                                 y3="1.712246"
                                 z3="0.410956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.32531"
                                 y3="-1.773027"
                                 z3="0.278064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.492211"
                                 y3="0.758965"
                                 z3="0.557403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.469535"
                                 y3="1.511348"
                                 z3="-1.335743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.351788"
                                 y3="0.122894"
                                 z3="-0.694152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.296949"
                                 y3="0.332668"
                                 z3="0.61151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.483583"
                                 y3="0.815129"
                                 z3="-0.246829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.260874"
                                 y3="-0.638318"
                                 z3="-1.34711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.999654"
                                 y3="-0.652556"
                                 z3="-0.461753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.036327"
                                 y3="-0.107771"
                                 z3="-2.775074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.164438"
                                 y3="0.078024"
                                 z3="-0.780011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.978539"
                                 y3="-1.421305"
                                 z3="0.736492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.267744"
                                 y3="0.036096"
                                 z3="0.100518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.324336"
                                 y3="-0.513444"
                                 z3="0.076678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.095254"
                                 y3="-1.453487"
                                 z3="1.5995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.260107"
                                 y3="-0.71907"
                                 z3="1.291081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.391533"
                                 y3="-0.195297"
                                 z3="1.425586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.751364"
                                 y3="-0.110165"
                                 z3="0.731139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.638625"
                                 y3="-1.67599"
                                 z3="-1.399915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.25339"
                                 y3="0.960269"
                                 z3="-2.782808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.966874"
                                 y3="-0.209844"
                                 z3="-3.358197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.759384"
                                 y3="-0.677339"
                                 z3="-3.286319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.291468"
                                 y3="1.142983"
                                 z3="-0.710473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.248094"
                                 y3="0.67529"
                                 z3="-1.69152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.072111"
                                 y3="-1.989447"
                                 z3="0.977958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.060634"
                                 y3="-2.055507"
                                 z3="2.513177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.14214"
                                 y3="-0.72296"
                                 z3="1.936512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.353814"
                                 y3="1.313586"
                                 z3="0.331006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.437282"
                                 y3="0.327286"
                                 z3="2.39959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.159217"
                                 y3="-1.261002"
                                 z3="1.613172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.748739"
                                 y3="-0.58507"
                                 z3="-0.260248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.565238"
                                 y3="-0.498385"
                                 z3="1.361314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">257.5889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClN3O3/c1-8(14-11(16)13-6-5-12)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13-14H,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,12,16,18,17,11,8,9,13,14,1,6,5,7,2,3,4/E:(17,18)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32ClO1O1O1NNNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s9;s7s11;s2s5s6;s12;s13s15;s6;s1s17;s8;s10;s10;s10;s5;s11;s12;s15;s16;s6;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.213983 0.000000 11.732900 8.222083 0.000000 10.814400 7.717604 2.279461 0.000000 5.221300 2.342534 6.986508 6.018908 0.000000 3.221314 2.342909 8.799658 8.093167 2.352107 0.000000 10.742319 7.303087 1.291230 1.292537 5.893288 7.842588 0.000000 6.625770 2.861931 6.219128 5.195957 1.481854 3.741224 5.082617 0.000000 7.629094 3.585829 4.818105 4.181676 2.486889 4.536889 3.786562 1.540452 0.000000 7.173996 4.163433 6.513169 4.999602 2.472627 4.721715 5.260547 1.539800 2.592586 0.000000 8.606354 4.970287 3.650538 2.770691 3.517561 5.641624 2.491192 2.591695 1.411296 2.976266 0.000000 7.840321 3.353995 5.015863 5.008160 3.140337 4.622969 4.272457 2.547668 1.423802 3.884124 2.440108 0.000000 9.620947 5.881046 2.383178 2.384013 4.688189 6.591226 1.485196 3.873190 2.436108 4.382535 1.412223 2.787282 0.000000 4.482613 1.275582 7.934011 7.228513 1.394616 1.395682 6.943884 2.510108 3.370189 3.678593 4.607911 3.488345 5.619067 0.000000 8.958908 4.624899 4.185717 4.800324 4.430341 5.765616 3.776197 3.859838 2.467913 5.048910 2.830616 1.411691 2.416720 4.768170 0.000000 9.808064 5.773553 2.775817 3.652079 5.091132 6.675549 2.493156 4.400441 2.861205 5.270083 2.474928 2.450766 1.409884 5.718659 1.411160 0.000000 2.818208 2.841710 9.967585 9.436954 3.719487 1.462731 9.087663 4.994642 5.730273 6.051531 6.922436 5.551182 7.776495 2.488790 6.609969 7.670725 0.000000 1.904168 3.835131 11.278455 10.553108 4.630554 2.496911 10.323116 5.894365 6.877021 6.704862 8.060949 6.856435 9.042310 3.512189 8.007995 9.049359 1.529263 0.000000 6.760119 2.381163 6.880934 6.021341 2.059779 3.891944 5.811394 1.105554 2.147446 2.170976 3.364225 2.691527 4.521311 2.524572 4.064492 4.832936 4.925467 5.756153 0.000000 7.240478 4.846601 6.216331 4.491499 2.764106 4.951786 4.934246 2.209339 2.923254 1.106665 2.905452 4.310825 4.272469 4.122276 5.331351 5.334519 6.373478 7.039227 3.107724 0.000000 6.730292 4.184648 7.615136 6.050403 2.712197 4.634883 6.359140 2.174051 3.528826 1.102891 4.066328 4.692414 5.473133 3.705839 5.958358 6.304162 5.883288 6.294755 2.468238 1.785857 0.000000 8.235694 4.839494 6.263929 4.728670 3.437551 5.715508 5.033449 2.191571 2.834875 1.104054 2.970913 4.096892 4.274520 4.565736 5.124274 5.216123 6.997597 7.671473 2.551520 1.786424 1.789884 0.000000 5.068036 3.247946 6.911821 5.806532 1.022001 2.534996 5.802901 2.154174 2.921483 2.720725 3.616941 3.717824 4.761231 2.104798 4.852578 5.309453 3.995515 4.851731 2.974584 2.591244 2.990977 3.762253 0.000000 8.768270 5.548832 3.948284 2.400078 3.776114 6.014053 2.665351 2.852911 2.198659 2.646857 1.092965 3.450032 2.158623 5.044475 3.922482 3.444461 7.386401 8.395090 3.734528 2.291498 3.727907 2.566952 3.702660 0.000000 7.305868 2.506854 6.091644 6.078332 3.047200 4.108171 5.369063 2.709681 2.172644 4.199728 3.426766 1.096678 3.883915 2.955309 2.183272 3.446045 4.831507 6.124171 2.501536 4.782996 4.800908 4.514203 3.810809 4.354519 0.000000 9.320386 4.930723 4.849951 5.774032 5.164980 6.166313 4.661423 4.722249 3.456032 6.013029 3.925279 2.174799 3.413625 5.248090 1.094729 2.172169 6.802477 8.245443 4.768891 6.356767 6.858958 6.101373 5.644364 5.017157 2.513063 0.000000 10.734883 6.758772 2.433257 3.975799 6.149724 7.629549 2.692449 5.493257 3.953713 6.327487 3.454328 3.454867 2.170624 6.731879 2.199315 1.092968 8.565223 9.985482 5.907261 6.342524 7.375585 6.222787 6.325533 4.324943 4.368976 2.537891 0.000000 2.876054 3.253891 8.866286 8.001373 2.544957 1.021820 7.874462 4.023964 4.842197 4.761693 5.762992 5.139390 6.747603 2.112474 6.241644 6.985513 2.133470 2.816987 4.393849 4.778347 4.650650 5.828141 2.316691 5.989942 4.802659 6.740097 7.931866 0.000000 2.997235 3.656859 10.108157 9.730679 4.374162 2.120759 9.317905 5.693201 6.221548 6.806970 7.331760 5.929130 8.045990 3.250737 6.818015 7.846875 1.106287 2.168388 5.734035 7.018571 6.744209 7.768152 4.498222 7.845543 5.265255 6.921959 8.655861 2.534903 0.000000 3.801886 2.325489 9.916903 9.530865 3.888517 2.070415 9.081184 4.934377 5.593699 6.130650 6.892672 5.214480 7.689625 2.507278 6.257447 7.446059 1.106747 2.153449 4.652470 6.612850 6.000874 6.966944 4.404822 7.464840 4.340306 6.334650 8.325056 2.986826 1.793999 0.000000 2.435714 3.663453 11.350504 10.486410 4.474669 2.759254 10.327689 5.594709 6.751738 6.259698 7.957903 6.851938 9.045052 3.441684 8.108085 9.142422 2.199084 1.099268 5.348104 6.691557 5.710019 7.177833 4.801681 8.221094 6.114550 8.416673 10.132831 3.112900 3.102750 2.548170 0.000000 2.433671 4.557975 12.149456 11.536003 5.638350 3.454645 11.242237 6.862955 7.782990 7.738796 9.006929 7.625664 9.927881 4.431227 8.716254 9.828074 2.195675 1.100104 6.643484 8.111419 7.327941 8.676555 5.899071 9.400645 6.813562 8.840650 10.725168 3.828579 2.507578 2.536525 1.817594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8427362 0.1222660 0.1183338</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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 49874 LenC2= 8286 LenP2D= 26539.</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= 216 RedAO= T EigKep= 6.51D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32.</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">-1275.92858863867</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.25313850658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.675450132091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.94712586165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.693987355075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.56153689474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.385588966909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.29557869784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.734041803096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.32213780253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026559104687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37250381293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050366010402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37345298118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000949168252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37824021759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004787236409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854061247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300394877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37857084754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030235073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37857335034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002502799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854769491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025655432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854806728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854779212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000275164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854821288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000420769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854839597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854840155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854840178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854840184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.37854840188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1276.37854840</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.272195605503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.767483668604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.835124928397e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   939524096 MDV=   664728157</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728157 LenY=   664681060</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.52481429e+00 -4.68947723e-01 1.26439829e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017574665 0.029504848 -0.018323166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002720142 -0.060139905 0.014710183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071979914 -0.009990107 0.062855286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004168291 0.060520263 -0.074141444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004113354 -0.011643572 0.006596080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002249323 -0.012127316 -0.004429221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055141836 -0.041038900 0.009062568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010168736 -0.005273456 -0.005347617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008089022 -0.005323001 -0.003895292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947406 -0.003364622 -0.007502796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006896035 0.009442416 -0.006130426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009207910 -0.010385668 0.004170723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009642133 -0.005659201 0.001009457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071300 0.064214139 -0.013916636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000094794 -0.005135686 0.007545928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013536700 0.002286349 0.007210400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011309395 0.000419553 0.014276821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007214876 -0.032328750 0.011635761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003862278 0.016259388 0.003129218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002028344 0.006087446 0.001226204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003522026 -0.000500492 0.000234931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003681672 -0.002229318 -0.000798718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001211910 0.005389185 0.000189058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001866046 -0.001248645 0.001273605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002378614 0.001794663 -0.002040014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000251717 -0.001576142 0.001856631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002233 0.000953852 -0.001407443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002760861 0.002345212 -0.000672288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001127492 -0.004979721 -0.004722656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001689868 0.007922909 -0.007589909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001321224 0.003622155 0.004048744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002507699 0.002182124 -0.000113971</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074141444</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019538023</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40278875862</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40282790613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039147505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40282792884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40282796182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40282806010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40282811142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40282811268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40282811276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40282811280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1276.40282811</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.271328150211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.697200383832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.800563060139e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   939524096 MDV=   664728157</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728157 LenY=   664681060</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-100.699428 -18.800982 -18.800865 -18.737975 -14.211435 -14.035824 -14.035451 -10.037338 -9.977189 -9.970782 -9.964065 -9.957610 -9.942123 -9.938926 -9.937317 -9.934216 -9.930226 -9.907840 -9.178099 -7.003564 -6.990588 -6.990051 -1.109833 -0.967064 -0.954295 -0.866120 -0.852115 -0.817373 -0.778081 -0.747104 -0.725521 -0.692886 -0.675819 -0.644952 -0.608731 -0.588349 -0.558308 -0.551369 -0.542255 -0.526339 -0.500774 -0.468955 -0.465702 -0.457290 -0.453225 -0.440039 -0.427327 -0.425843 -0.415874 -0.411284 -0.410044 -0.382545 -0.372184 -0.366187 -0.358706 -0.358166 -0.352625 -0.346307 -0.338040 -0.327004 -0.324742 -0.270836 -0.270269 -0.265432 -0.258911 -0.258059 -0.255413 -0.238951 -0.230585 -0.223670 -0.220693 -0.138923 -0.066189 -0.050396 -0.042939 -0.004485 0.032690 0.054643 0.066462 0.071034 0.084890 0.089950 0.092514 0.106425 0.107762 0.112498 0.124344 0.132834 0.137052 0.143693 0.146882 0.153449 0.155881 0.160874 0.168004 0.176945 0.182435 0.185243 0.197562 0.212112 0.217765 0.224565 0.232642 0.241035 0.251628 0.257017 0.262857 0.271372 0.274117 0.282695 0.288984 0.305051 0.309075 0.313124 0.318024 0.323225 0.327685 0.346940 0.354402 0.358400 0.362025 0.375742 0.378475 0.382131 0.389666 0.392850 0.405578 0.419835 0.427093 0.439335 0.470155 0.471056 0.479971 0.485660 0.498257 0.522166 0.533375 0.547651 0.549084 0.564705 0.573090 0.595177 0.596265 0.603407 0.623746 0.632574 0.649630 0.658863 0.673259 0.678529 0.693910 0.700067 0.719360 0.726330 0.738486 0.770368 0.777136 0.787201 0.806367 0.818752 0.828376 0.835762 0.858801 0.886286 0.900857 0.917931 0.937728 0.941809 0.952506 0.976920 0.993275 1.023183 1.034310 1.052661 1.060860 1.063548 1.090189 1.093838 1.111150 1.117951 1.130795 1.173136 1.181333 1.237688 1.300364 1.327387 1.357920 1.392964 1.398712 1.459138 1.502614 1.545839 1.696151 1.746685 5.890367 5.901117 5.913675 8.628934 22.276929 22.368703 22.468386 22.533213 22.540372 22.578999 22.586770 22.622622 22.657925 22.683040 22.757940 31.343339 31.460389 31.501814 41.447526 41.553579 41.553810 217.499570</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">137.017166 29.116759 29.116935 29.118106 22.046849 22.046241 22.045749 15.960568 15.954067 15.958006 15.959039 15.958471 15.954953 15.954238 15.952866 15.955306 15.954165 15.956157 21.398283 20.480140 20.496892 20.497734 2.496984 2.309349 2.820035 2.213650 1.834934 1.612785 2.414801 1.823508 1.663679 1.831485 1.808069 1.942013 1.573291 1.664939 1.606762 1.605385 1.610973 1.671075 1.792630 1.700024 1.292347 1.683683 1.920024 1.266406 1.482615 1.804815 1.360915 1.226880 1.358716 1.333669 1.304578 1.959173 1.328076 1.635934 1.134636 1.333066 1.700414 1.325910 1.454834 2.299193 2.341324 2.308689 1.506775 2.017519 1.561161 2.585694 2.122031 2.162981 1.956954 2.438400 1.489935 1.773964 2.411582 2.263872 1.352551 2.658442 1.524938 1.475139 1.527616 1.298450 1.214874 1.551607 1.683112 1.506791 1.286554 1.481536 1.548681 1.290160 1.565073 1.629506 1.521998 1.428482 1.314827 1.605955 1.748617 1.598062 1.826653 1.705941 1.911463 1.445966 1.628159 1.454675 1.359640 1.365414 1.351379 1.461539 1.316966 1.515084 1.530011 1.708572 1.695938 1.885248 1.505885 1.706528 2.145608 2.009453 2.136574 2.194256 2.252583 1.889963 1.963382 1.991273 2.349026 2.102342 2.165326 2.379209 1.694830 2.049957 1.980668 2.666930 1.800436 2.378808 2.130984 2.427580 2.554890 2.419855 2.206290 2.294030 2.379700 3.188032 2.767355 2.733485 2.093445 2.020581 2.357054 2.491015 2.624822 2.634059 2.996129 2.515632 2.646189 2.611951 2.372148 2.724412 2.543068 2.769526 2.833356 2.581303 2.789798 2.746310 2.559248 3.023603 2.800438 2.878042 3.091726 2.852608 2.921152 2.845601 2.839997 2.755775 2.975540 2.677324 2.776699 2.927820 2.736317 2.716070 2.765593 2.784917 2.767409 2.748850 2.591905 2.748719 2.780179 2.938191 3.527113 3.430703 3.549442 3.127340 3.724103 4.773385 5.140657 5.351229 16.522045 16.541525 16.545860 34.750845 57.409092 57.395584 57.407746 57.408126 57.415245 57.397605 57.386651 57.398287 57.384784 57.396045 57.382888 80.066750 80.072859 80.074484 105.851850 105.841505 105.842772 561.685947</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.271328150211D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4432.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T15:38:31.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.023728 -0.285914 -0.183783 -0.188244 -0.386527 -0.375120 0.027250 -0.229441 0.553502 -0.748670 -0.543765 -0.397462 0.337670 0.302467 -0.204664 -0.386627 -0.376557 -0.595344 0.263615 0.207860 0.247675 0.235698 0.286904 0.280813 0.299575 0.241994 0.284777 0.289967 0.248557 0.257438 0.291246 0.268837</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="66">-14.03582 -14.03545 -10.03734 -9.97719 -9.97078 -9.96406 -9.95761 -9.94212 -9.93893 -9.93732 -9.93422 -9.93023 -9.90784 -9.17810 -7.00356 -6.99059 -6.99005 -1.10983 -0.96706 -0.95430 -0.86612 -0.85212 -0.81737 -0.77808 -0.74710 -0.72552 -0.69289 -0.67582 -0.64495 -0.60873 -0.58835 -0.55831 -0.55137 -0.54225 -0.52634 -0.50077 -0.46896 -0.46570 -0.45729 -0.45322 -0.44004 -0.42733 -0.42584 -0.41587 -0.41128 -0.41004 -0.38255 -0.37218 -0.36619 -0.35871 -0.35817 -0.35262 -0.34631 -0.33804 -0.32700 -0.32474 -0.27084 -0.27027 -0.26543 -0.25891 -0.25806 -0.25541 -0.23895 -0.23059 -0.22367 -0.22069</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.13892 -0.06619 -0.05040 -0.04294 -0.00449 0.03269 0.05464 0.06646 0.07103 0.08489 0.08995 0.09251 0.10642 0.10776 0.11250 0.12434 0.13283 0.13705 0.14369 0.14688 0.15345 0.15588 0.16087 0.16800 0.17695 0.18243 0.18524 0.19756 0.21211 0.21777 0.22457 0.23264 0.24103 0.25163 0.25702 0.26286 0.27137 0.27412 0.28270 0.28898 0.30505 0.30908 0.31312 0.31802 0.32322 0.32768 0.34694 0.35440 0.35840 0.36202 0.37574 0.37848 0.38213 0.38967 0.39285 0.40558 0.41983 0.42709 0.43933 0.47015 0.47106 0.47997 0.48566 0.49826 0.52217 0.53338 0.54765 0.54908 0.56470 0.57309 0.59518 0.59627 0.60341 0.62375 0.63257 0.64963 0.65886 0.67326 0.67853 0.69391 0.70007 0.71936 0.72633 0.73849 0.77037 0.77714 0.78720 0.80637 0.81875 0.82838 0.83576 0.85880 0.88629 0.90086 0.91793 0.93773 0.94181 0.95251 0.97692 0.99327 1.02318 1.03431 1.05266 1.06086 1.06355 1.09019 1.09384 1.11115 1.11795 1.13080 1.17314 1.18133 1.23769 1.30036 1.32739 1.35792 1.39296 1.39871 1.45914 1.50261 1.54584 1.69615 1.74668 5.89037 5.90112 5.91368 8.62893 22.27693 22.36870 22.46839 22.53321 22.54037 22.57900 22.58677 22.62262 22.65792 22.68304 22.75794 31.34334 31.46039 31.50181 41.44753 41.55358 41.55381 217.49957</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74383 1.22405 0.97385 1.01269 1.07919 0.93159 1.80127 1.78372 1.80245 0.22796 0.22923 0.22797 0.89828 0.67655 0.91270 0.97245 0.60213 0.98268 1.13249 0.85924 0.96703 0.86379 1.23905 1.01007 1.13930 0.45218 0.23881 0.42953 1.13276 0.85882 0.99124 0.93045 1.03006 1.16702 1.08872 0.28011 0.40212 0.32518 1.13276 0.85883 0.99091 0.92924 1.33115 1.02530 0.93034 0.44401 0.32761 0.24058 1.15913 0.83119 0.81931 0.70677 1.02288 0.96174 1.13180 0.24788 0.13597 0.38047 1.15909 0.83127 0.81722 0.70277 1.02538 0.98032 1.12091 0.24514 0.15953 0.35403 1.15967 0.83046 0.89493 0.65103 0.98776 0.96965 0.94816 0.16875 0.24867 0.12481 1.17433 0.81407 0.72786 0.62561 0.81929 0.92095 0.86051 0.03134 0.19150 0.04381 1.17443 0.81393 0.75809 0.40295 0.88703 0.81287 0.87337 -0.18737 0.01672 -0.07514 1.17422 0.81431 0.72274 0.71563 0.93557 0.91329 0.86874 0.24357 0.19927 0.14779 1.17434 0.81392 0.74936 0.60477 0.89124 0.82815 0.90844 0.14175 0.23434 0.19257 1.17442 0.81397 0.75750 0.58894 0.92737 0.80784 0.86612 0.16823 0.19961 0.08324 1.17439 0.81391 0.76689 0.36848 0.81545 0.83505 0.92266 -0.04464 0.08828 -0.11689 1.17450 0.81449 0.79362 0.11171 0.83313 0.85958 0.79980 0.10144 0.04924 0.14126 1.17440 0.81411 0.75509 0.53576 0.88962 0.82071 0.89828 -0.02997 0.18537 0.15909 1.17439 0.81404 0.75547 0.57773 0.93320 0.80271 0.87702 0.14857 0.15639 0.13763 1.17428 0.81432 0.73223 0.60728 0.80600 0.96104 0.88151 0.01135 0.22666 0.11853 1.17450 0.81410 0.73894 0.75831 0.91817 0.69230 0.96345 0.14718 0.09680 0.24708 0.50797 0.21959 0.51087 0.28327 0.50905 0.24592 0.50843 0.25703 0.49606 0.21720 0.50811 0.19868 0.50837 0.19644 0.51405 0.24516 0.50678 0.20485 0.49219 0.20887 0.51140 0.24468 0.50065 0.23179 0.50877 0.21075 0.50937 0.22235</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.082585 -0.331495 -0.206501 -0.210725 -0.397127 -0.395671 0.016101 -0.209270 0.523139 -0.735130 -0.538866 -0.387247 0.376413 0.321237 -0.202464 -0.377151 -0.333187 -0.550826 0.272447 0.205857 0.245034 0.234540 0.286742 0.293206 0.295187 0.240787 0.288369 0.298947 0.243918 0.267559 0.280482 0.268280</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.72256201e+00 -3.68970574e-01 2.93124806e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3783 -0.9378 0.7450</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5392</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.9458 -118.0812 -105.5201</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7214 -1.2421 -1.7557</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.7634 4.1012 16.6623 6.7214 -1.2421 -1.7557</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.3388 17.1223 0.5395 -54.3332 -115.7618 44.5278 -37.3201 -13.8377 2.7938 -8.6587</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10695.2474 -828.2030 -957.9509 -364.1377 -195.9636 -137.3852 74.5042 -290.9350 67.5834 -1866.0296 -1681.8543 -290.1596 1.0845 -133.0326 -37.0443</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1276.4028281</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.91E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.926E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.4370942,3.0491124,12.3879818,4.9971906,-0.9234346,-1.3053147</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14Cl1N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.722562 -0.3689706 0.2931248</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="6.20098185"
                        y3="1.71224596"
                        z3="0.41095572">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005800 0.000004657 -0.000002423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001204 -0.000011328 0.000002201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005018 0.000004584 -0.000006034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001974 0.000000623 -0.000005383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009128 0.000001265 0.000003383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010557 -0.000011411 -0.000006014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011427 0.000008506 -0.000002375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005370 -0.000008952 0.000011518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008972 -0.000011949 0.000006948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002000 -0.000005734 -0.000001752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003359 0.000006305 -0.000001553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003962 -0.000003730 -0.000000107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013571 -0.000003667 -0.000003219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006232 0.000018480 0.000000543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005538 0.000007737 0.000002060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003028 0.000006947 0.000002314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008670 0.000003919 -0.000011229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010284 -0.000006045 0.000006185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000889 -0.000001737 0.000001025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000159 -0.000003960 -0.000002975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000992 -0.000006827 -0.000000125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000392 -0.000003271 0.000002181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007242 -0.000001706 -0.000015214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001157 0.000000200 -0.000002096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002013 0.000005383 0.000001359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001943 0.000005840 0.000002734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000157 0.000005443 0.000000180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004791 0.000000595 0.000003324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001282 -0.000003427 0.000009368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002279 0.000005556 0.000004135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002532 -0.000002496 0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000540 0.000000198 0.000000956</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.32530996"
                        y3="-1.77302741"
                        z3="0.27806374"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.49221082"
                        y3="0.75896549"
                        z3="0.55740273"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.46953542"
                        y3="1.51134817"
                        z3="-1.33574278"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.35178833"
                        y3="0.12289444"
                        z3="-0.69415185"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.29694869"
                        y3="0.33266843"
                        z3="0.61151043"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.48358285"
                        y3="0.81512886"
                        z3="-0.24682947"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.260874"
                        y3="-0.63831781"
                        z3="-1.34710997"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.99965427"
                        y3="-0.65255638"
                        z3="-0.46175314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03632689"
                        y3="-0.10777144"
                        z3="-2.77507419"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.16443789"
                        y3="0.07802401"
                        z3="-0.78001129"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.97853899"
                        y3="-1.42130513"
                        z3="0.73649189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.26774387"
                        y3="0.03609565"
                        z3="0.10051782"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.324336"
                        y3="-0.51344377"
                        z3="0.07667782"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.09525416"
                        y3="-1.45348652"
                        z3="1.5995002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.26010701"
                        y3="-0.71906958"
                        z3="1.29108062"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.39153296"
                        y3="-0.19529685"
                        z3="1.4255857"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.75136366"
                        y3="-0.11016476"
                        z3="0.73113856"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.63862505"
                        y3="-1.67599048"
                        z3="-1.3999153"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.2533905"
                        y3="0.96026912"
                        z3="-2.78280806"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.96687403"
                        y3="-0.2098444"
                        z3="-3.35819688"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7593845"
                        y3="-0.67733862"
                        z3="-3.28631892"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.29146793"
                        y3="1.14298331"
                        z3="-0.7104729"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.24809389"
                        y3="0.67528956"
                        z3="-1.69151994"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.07211065"
                        y3="-1.98944722"
                        z3="0.97795788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.06063421"
                        y3="-2.05550691"
                        z3="2.51317691"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.14213968"
                        y3="-0.72295999"
                        z3="1.93651235"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.35381434"
                        y3="1.31358621"
                        z3="0.33100627"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.43728218"
                        y3="0.32728583"
                        z3="2.39959047"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.15921651"
                        y3="-1.26100237"
                        z3="1.61317205"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.74873909"
                        y3="-0.58507038"
                        z3="-0.2602484"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.56523823"
                        y3="-0.498385"
                        z3="1.36131391"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">257.5889999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14ClN3O3/c1-8(14-11(16)13-6-5-12)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13-14H,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,12,16,18,17,11,8,9,13,14,1,6,5,7,2,3,4/E:(17,18)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32ClO1O1O1NNNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s9;s7s11;s2s5s6;s12;s13s15;s6;s1s17;s8;s10;s10;s10;s5;s11;s12;s15;s16;s6;s17;s17;s18;s18;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299761</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14ClN3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.20098"
                        y3="1.71225"
                        z3="0.41096"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.32531"
                        y3="-1.77303"
                        z3="0.27806"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.49221"
                        y3="0.75897"
                        z3="0.5574"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.46954"
                        y3="1.51135"
                        z3="-1.33574"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.35179"
                        y3="0.12289"
                        z3="-0.69415"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.29695"
                        y3="0.33267"
                        z3="0.61151"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.48358"
                        y3="0.81513"
                        z3="-0.24683"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.26087"
                        y3="-0.63832"
                        z3="-1.34711"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.99965"
                        y3="-0.65256"
                        z3="-0.46175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03633"
                        y3="-0.10777"
                        z3="-2.77507"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.16444"
                        y3="0.07802"
                        z3="-0.78001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.97854"
                        y3="-1.42131"
                        z3="0.73649"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.26774"
                        y3="0.0361"
                        z3="0.10052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.32434"
                        y3="-0.51344"
                        z3="0.07668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.09525"
                        y3="-1.45349"
                        z3="1.5995"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.26011"
                        y3="-0.71907"
                        z3="1.29108"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.39153"
                        y3="-0.1953"
                        z3="1.42559"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.75136"
                        y3="-0.11017"
                        z3="0.73114"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.63863"
                        y3="-1.67599"
                        z3="-1.39992"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.25339"
                        y3="0.96027"
                        z3="-2.78281"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.96687"
                        y3="-0.20984"
                        z3="-3.3582"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.75938"
                        y3="-0.67734"
                        z3="-3.28632"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.29147"
                        y3="1.14298"
                        z3="-0.71047"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.24809"
                        y3="0.67529"
                        z3="-1.69152"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.07211"
                        y3="-1.98945"
                        z3="0.97796"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.06063"
                        y3="-2.05551"
                        z3="2.51318"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.14214"
                        y3="-0.72296"
                        z3="1.93651"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.35381"
                        y3="1.31359"
                        z3="0.33101"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.43728"
                        y3="0.32729"
                        z3="2.39959"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.15922"
                        y3="-1.2610"
                        z3="1.61317"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.74874"
                        y3="-0.58507"
                        z3="-0.26025"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.56524"
                        y3="-0.49839"
                        z3="1.36131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C11H14ClN3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">257.5889999999998</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/C11H14ClN3O3/c1-8(14-11(16)13-6-5-12)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13-14H,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,12,16,18,17,11,8,9,13,14,1,6,5,7,2,3,4/E:(17,18)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32ClO1O1O1NNNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s9;s7s11;s2s5s6;s12;s13s15;s6;s1s17;s8;s10;s10;s10;s5;s11;s12;s15;s16;s6;s17;s17;s18;s18;/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-12228.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=000299761-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000299761</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000146 0.000041 0.082175 0.030101</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">-7.079482e-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">1348.9063532467</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">500</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.200982"
                                 y3="1.712246"
                                 z3="0.410956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.32531"
                                 y3="-1.773027"
                                 z3="0.278064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.492211"
                                 y3="0.758965"
                                 z3="0.557403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.469535"
                                 y3="1.511348"
                                 z3="-1.335743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.351788"
                                 y3="0.122894"
                                 z3="-0.694152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.296949"
                                 y3="0.332668"
                                 z3="0.61151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.483583"
                                 y3="0.815129"
                                 z3="-0.246829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.260874"
                                 y3="-0.638318"
                                 z3="-1.34711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.999654"
                                 y3="-0.652556"
                                 z3="-0.461753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.036327"
                                 y3="-0.107771"
                                 z3="-2.775074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.164438"
                                 y3="0.078024"
                                 z3="-0.780011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.978539"
                                 y3="-1.421305"
                                 z3="0.736492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.267744"
                                 y3="0.036096"
                                 z3="0.100518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.324336"
                                 y3="-0.513444"
                                 z3="0.076678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.095254"
                                 y3="-1.453487"
                                 z3="1.5995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.260107"
                                 y3="-0.71907"
                                 z3="1.291081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.391533"
                                 y3="-0.195297"
                                 z3="1.425586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.751364"
                                 y3="-0.110165"
                                 z3="0.731139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.638625"
                                 y3="-1.67599"
                                 z3="-1.399915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.25339"
                                 y3="0.960269"
                                 z3="-2.782808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.966874"
                                 y3="-0.209844"
                                 z3="-3.358197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.759384"
                                 y3="-0.677339"
                                 z3="-3.286319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.291468"
                                 y3="1.142983"
                                 z3="-0.710473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.248094"
                                 y3="0.67529"
                                 z3="-1.69152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.072111"
                                 y3="-1.989447"
                                 z3="0.977958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.060634"
                                 y3="-2.055507"
                                 z3="2.513177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.14214"
                                 y3="-0.72296"
                                 z3="1.936512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.353814"
                                 y3="1.313586"
                                 z3="0.331006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.437282"
                                 y3="0.327286"
                                 z3="2.39959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.159217"
                                 y3="-1.261002"
                                 z3="1.613172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.748739"
                                 y3="-0.58507"
                                 z3="-0.260248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.565238"
                                 y3="-0.498385"
                                 z3="1.361314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">257.5889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClN3O3/c1-8(14-11(16)13-6-5-12)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13-14H,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,12,16,18,17,11,8,9,13,14,1,6,5,7,2,3,4/E:(17,18)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32ClO1O1O1NNNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s9;s7s11;s2s5s6;s12;s13s15;s6;s1s17;s8;s10;s10;s10;s5;s11;s12;s15;s16;s6;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.213983 0.000000 11.732900 8.222083 0.000000 10.814400 7.717604 2.279462 0.000000 5.221301 2.342534 6.986508 6.018907 0.000000 3.221314 2.342908 8.799659 8.093167 2.352108 0.000000 10.742320 7.303088 1.291230 1.292537 5.893288 7.842588 0.000000 6.625770 2.861931 6.219128 5.195956 1.481854 3.741224 5.082617 0.000000 7.629094 3.585829 4.818105 4.181676 2.486888 4.536888 3.786562 1.540451 0.000000 7.173996 4.163433 6.513169 4.999601 2.472626 4.721715 5.260547 1.539800 2.592586 0.000000 8.606354 4.970287 3.650538 2.770691 3.517560 5.641624 2.491193 2.591695 1.411296 2.976267 0.000000 7.840321 3.353995 5.015863 5.008160 3.140337 4.622969 4.272457 2.547668 1.423802 3.884124 2.440108 0.000000 9.620947 5.881046 2.383178 2.384013 4.688188 6.591226 1.485196 3.873191 2.436108 4.382535 1.412223 2.787282 0.000000 4.482613 1.275581 7.934011 7.228513 1.394616 1.395681 6.943884 2.510108 3.370188 3.678593 4.607911 3.488345 5.619068 0.000000 8.958908 4.624898 4.185717 4.800324 4.430340 5.765616 3.776197 3.859838 2.467913 5.048909 2.830616 1.411691 2.416720 4.768170 0.000000 9.808064 5.773553 2.775817 3.652080 5.091132 6.675549 2.493156 4.400441 2.861206 5.270083 2.474929 2.450766 1.409884 5.718659 1.411160 0.000000 2.818209 2.841710 9.967585 9.436954 3.719487 1.462731 9.087663 4.994643 5.730273 6.051531 6.922436 5.551182 7.776495 2.488790 6.609969 7.670725 0.000000 1.904168 3.835131 11.278455 10.553108 4.630555 2.496911 10.323116 5.894366 6.877021 6.704863 8.060950 6.856436 9.042311 3.512189 8.007995 9.049360 1.529263 0.000000 6.760119 2.381163 6.880934 6.021340 2.059778 3.891943 5.811394 1.105553 2.147446 2.170976 3.364225 2.691527 4.521311 2.524572 4.064492 4.832936 4.925467 5.756153 0.000000 7.240478 4.846601 6.216332 4.491499 2.764105 4.951786 4.934246 2.209338 2.923253 1.106664 2.905453 4.310825 4.272469 4.122276 5.331351 5.334519 6.373478 7.039227 3.107723 0.000000 6.730292 4.184649 7.615136 6.050402 2.712196 4.634883 6.359140 2.174051 3.528826 1.102891 4.066328 4.692414 5.473133 3.705839 5.958358 6.304163 5.883288 6.294756 2.468238 1.785856 0.000000 8.235694 4.839493 6.263930 4.728670 3.437550 5.715507 5.033450 2.191570 2.834875 1.104054 2.970914 4.096892 4.274520 4.565735 5.124274 5.216124 6.997597 7.671473 2.551520 1.786425 1.789884 0.000000 5.068036 3.247945 6.911822 5.806532 1.022001 2.534996 5.802902 2.154174 2.921483 2.720724 3.616941 3.717824 4.761231 2.104798 4.852578 5.309453 3.995516 4.851731 2.974583 2.591244 2.990977 3.762253 0.000000 8.768271 5.548832 3.948285 2.400077 3.776114 6.014053 2.665351 2.852912 2.198660 2.646857 1.092966 3.450032 2.158623 5.044475 3.922482 3.444462 7.386401 8.395090 3.734528 2.291499 3.727907 2.566953 3.702660 0.000000 7.305869 2.506854 6.091643 6.078332 3.047199 4.108171 5.369063 2.709681 2.172644 4.199728 3.426766 1.096678 3.883915 2.955309 2.183272 3.446044 4.831507 6.124172 2.501536 4.782996 4.800908 4.514203 3.810809 4.354519 0.000000 9.320386 4.930723 4.849951 5.774032 5.164980 6.166313 4.661423 4.722249 3.456032 6.013029 3.925279 2.174799 3.413626 5.248090 1.094729 2.172169 6.802477 8.245443 4.768891 6.356767 6.858958 6.101373 5.644364 5.017158 2.513063 0.000000 10.734883 6.758772 2.433256 3.975798 6.149724 7.629550 2.692449 5.493257 3.953713 6.327487 3.454327 3.454867 2.170624 6.731879 2.199316 1.092968 8.565223 9.985483 5.907260 6.342525 7.375585 6.222787 6.325533 4.324943 4.368976 2.537891 0.000000 2.876054 3.253890 8.866285 8.001372 2.544957 1.021820 7.874462 4.023963 4.842196 4.761692 5.762992 5.139390 6.747602 2.112474 6.241643 6.985513 2.133470 2.816988 4.393848 4.778346 4.650649 5.828140 2.316691 5.989942 4.802659 6.740097 7.931866 0.000000 2.997235 3.656858 10.108157 9.730679 4.374162 2.120759 9.317905 5.693201 6.221547 6.806969 7.331760 5.929130 8.045990 3.250737 6.818015 7.846875 1.106286 2.168387 5.734034 7.018570 6.744209 7.768151 4.498222 7.845543 5.265255 6.921959 8.655862 2.534902 0.000000 3.801885 2.325489 9.916904 9.530865 3.888518 2.070415 9.081185 4.934378 5.593699 6.130650 6.892672 5.214480 7.689625 2.507278 6.257447 7.446059 1.106746 2.153448 4.652470 6.612850 6.000875 6.966944 4.404822 7.464841 4.340307 6.334650 8.325057 2.986826 1.793999 0.000000 2.435713 3.663453 11.350504 10.486409 4.474669 2.759253 10.327689 5.594709 6.751738 6.259698 7.957903 6.851938 9.045052 3.441684 8.108085 9.142422 2.199083 1.099268 5.348104 6.691557 5.710019 7.177833 4.801680 8.221094 6.114550 8.416673 10.132831 3.112899 3.102749 2.548169 0.000000 2.433671 4.557975 12.149456 11.536003 5.638350 3.454644 11.242237 6.862955 7.782990 7.738796 9.006929 7.625664 9.927881 4.431226 8.716253 9.828074 2.195675 1.100103 6.643484 8.111418 7.327941 8.676555 5.899071 9.400645 6.813562 8.840650 10.725168 3.828579 2.507578 2.536524 1.817594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14ClN3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.826979"
                                 y3="-0.85795"
                                 z3="-1.215651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.829504"
                                 y3="1.194345"
                                 z3="1.428946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.856685"
                                 y3="0.2107"
                                 z3="-1.32016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.936905"
                                 y3="-1.799681"
                                 z3="-0.764892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.861188"
                                 y3="-0.666493"
                                 z3="0.3863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.895623"
                                 y3="0.206275"
                                 z3="-0.408532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.9028"
                                 y3="-0.509302"
                                 z3="-0.831311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.297394"
                                 y3="-0.716814"
                                 z3="1.308823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.495531"
                                 y3="0.053172"
                                 z3="0.721814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.598002"
                                 y3="-2.178074"
                                 z3="1.690052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.652262"
                                 y3="-0.591447"
                                 z3="0.233758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.421626"
                                 y3="1.473405"
                                 z3="0.653343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.694938"
                                 y3="0.185435"
                                 z3="-0.31729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.859888"
                                 y3="0.29735"
                                 z3="0.522534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.478499"
                                 y3="2.230832"
                                 z3="0.103621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.634504"
                                 y3="1.591974"
                                 z3="-0.393257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.02276"
                                 y3="1.138023"
                                 z3="-0.377091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.335219"
                                 y3="0.478477"
                                 z3="0.048464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.038798"
                                 y3="-0.168225"
                                 z3="2.207863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.849384"
                                 y3="-2.796492"
                                 z3="0.807401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.287197"
                                 y3="-2.623699"
                                 z3="2.174005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.445922"
                                 y3="-2.234839"
                                 z3="2.394853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.836261"
                                 y3="-1.271706"
                                 z3="-0.436854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.775436"
                                 y3="-1.676806"
                                 z3="0.271121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.521866"
                                 y3="1.969778"
                                 z3="1.03642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.404244"
                                 y3="3.322376"
                                 z3="0.065533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.470929"
                                 y3="2.148274"
                                 z3="-0.823956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.968464"
                                 y3="-0.594673"
                                 z3="-1.038844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.152183"
                                 y3="1.623345"
                                 z3="-1.36278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.765736"
                                 y3="1.918788"
                                 z3="0.36401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.249329"
                                 y3="-0.050182"
                                 z3="1.008428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.175117"
                                 y3="1.188947"
                                 z3="0.0539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">257.5889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClN3O3/c1-8(14-11(16)13-6-5-12)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13-14H,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,12,16,18,17,11,8,9,13,14,1,6,5,7,2,3,4/E:(17,18)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32ClO1O1O1NNNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s9;s7s11;s2s5s6;s12;s13s15;s6;s1s17;s8;s10;s10;s10;s5;s11;s12;s15;s16;s6;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8427362 0.1222660 0.1183338</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= 9870 NPrTT= 49874 LenC2= 8286 LenP2D= 26539.</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= 216 RedAO= T EigKep= 6.51D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32.</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">-1275.93282664685</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.18235451601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.750472130834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1275.87464323498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.692288718962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.49112344430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.383519790681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.33909960794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.847976163644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.32964834372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009451264224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.35752081775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027872474036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.39797020192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040449384169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40222147545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004251273534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40270382213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000482346672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40275450105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050678919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40275759415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003093103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40277485133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017257185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40277393306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000918279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40277524555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001312498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40277494796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000297590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40277537640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000428439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40277547916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40277547991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40277548001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.40277548000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1276.40277548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.271328422648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.697200813669e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.800563262295e+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=279905344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161530 IEndB=      161530 NGot=   939524096 MDV=   664727801</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727801 LenY=   664680704</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=  23436 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523556 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=279753434.</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= 23436 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.04D-14 1.01D-09 XBig12= 4.02D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.04D-14 1.01D-09 XBig12= 2.93D+02 3.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.04D-14 1.01D-09 XBig12= 1.18D+00 8.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.04D-14 1.01D-09 XBig12= 1.33D-03 3.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.04D-14 1.01D-09 XBig12= 2.54D-07 5.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.04D-14 1.01D-09 XBig12= 1.91D-11 5.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.04D-14 1.01D-09 XBig12= 5.50D-15 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 467 with 99 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 164.08 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">217.462 5.713 163.299 16.767 4.925 111.480</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">345.234 2.074 377.209 55.200 19.828 207.241</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">PT2001S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T15:47:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-100.69942 -18.80098 -18.80087 -18.73798 -14.21144 -14.03582 -14.03544 -10.03734 -9.97719 -9.97078 -9.96406 -9.95760 -9.94211 -9.93892 -9.93731 -9.93421 -9.93022 -9.90784 -9.17810 -7.00356 -6.99059 -6.99005 -1.10983 -0.96707 -0.95430 -0.86612 -0.85211 -0.81737 -0.77808 -0.74710 -0.72552 -0.69288 -0.67582 -0.64495 -0.60873 -0.58835 -0.55831 -0.55137 -0.54225 -0.52634 -0.50077 -0.46896 -0.46570 -0.45729 -0.45322 -0.44004 -0.42732 -0.42584 -0.41587 -0.41128 -0.41004 -0.38255 -0.37218 -0.36619 -0.35871 -0.35817 -0.35263 -0.34630 -0.33804 -0.32700 -0.32474 -0.27083 -0.27027 -0.26543 -0.25891 -0.25806 -0.25541 -0.23895 -0.23059 -0.22367 -0.22069</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.13892 -0.06619 -0.05039 -0.04293 -0.00449 0.03270 0.05465 0.06647 0.07104 0.08489 0.08996 0.09253 0.10643 0.10776 0.11251 0.12434 0.13283 0.13705 0.14370 0.14689 0.15346 0.15588 0.16088 0.16801 0.17695 0.18244 0.18524 0.19757 0.21211 0.21776 0.22460 0.23264 0.24105 0.25161 0.25700 0.26287 0.27137 0.27412 0.28269 0.28899 0.30507 0.30910 0.31314 0.31801 0.32325 0.32771 0.34695 0.35442 0.35842 0.36203 0.37572 0.37850 0.38215 0.38970 0.39286 0.40559 0.41985 0.42714 0.43936 0.47016 0.47106 0.48000 0.48568 0.49827 0.52217 0.53338 0.54765 0.54910 0.56472 0.57309 0.59520 0.59629 0.60342 0.62379 0.63255 0.64964 0.65886 0.67329 0.67853 0.69391 0.70007 0.71936 0.72634 0.73849 0.77036 0.77714 0.78723 0.80637 0.81877 0.82838 0.83577 0.85880 0.88630 0.90086 0.91793 0.93774 0.94181 0.95249 0.97693 0.99330 1.02320 1.03430 1.05265 1.06086 1.06355 1.09020 1.09384 1.11115 1.11797 1.13080 1.17313 1.18132 1.23769 1.30037 1.32739 1.35793 1.39298 1.39874 1.45913 1.50262 1.54583 1.69615 1.74667 5.89037 5.90117 5.91367 8.62893 22.27693 22.36870 22.46839 22.53322 22.54038 22.57900 22.58677 22.62263 22.65793 22.68304 22.75795 31.34333 31.46039 31.50182 41.44752 41.55357 41.55380 217.49957</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.082600 -0.331481 -0.206492 -0.210733 -0.397203 -0.395737 0.016092 -0.209085 0.523170 -0.735092 -0.538863 -0.387252 0.376502 0.321228 -0.202418 -0.377300 -0.332989 -0.550864 0.272397 0.205809 0.245015 0.234505 0.286729 0.293214 0.295195 0.240746 0.288392 0.298949 0.243870 0.267541 0.280478 0.268275</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.082600 -0.331481 -0.206492 -0.210733 -0.110474 -0.096788 0.016092 0.063312 0.523170 -0.049763 -0.245650 -0.092057 0.376502 0.321228 0.038328 -0.088908 0.178423 -0.002111</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.72403258e+00 3.94724147e-01 2.46792936e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17461879e+02 5.71261528e+00 1.63298849e+02 1.67669640e+01 4.92529587e+00 1.11479569e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.3339 -5.1933 -3.5676 -0.0016 0.0010 0.0014 11.5544 12.4852 32.1381</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        id="a24"
                        x3="-2.248094"
                        y3="0.67529"
                        z3="-1.69152"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.072111"
                        y3="-1.989447"
                        z3="0.977958"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.060634"
                        y3="-2.055507"
                        z3="2.513177"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.14214"
                        y3="-0.72296"
                        z3="1.936512"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.353814"
                        y3="1.313586"
                        z3="0.331006"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.437282"
                        y3="0.327286"
                        z3="2.39959"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.159217"
                        y3="-1.261002"
                        z3="1.613172"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.748739"
                        y3="-0.58507"
                        z3="-0.260248"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.565238"
                        y3="-0.498385"
                        z3="1.361314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">257.5889999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14ClN3O3/c1-8(14-11(16)13-6-5-12)9-3-2-4-10(7-9)15(17)18/h2-4,7-8,13-14H,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,12,16,18,17,11,8,9,13,14,1,6,5,7,2,3,4/E:(17,18)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:32ClO1O1O1NNNCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s8;s9;s9;s7s11;s2s5s6;s12;s13s15;s6;s1s17;s8;s10;s10;s10;s5;s11;s12;s15;s16;s6;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
