<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038003</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.6784"
                        y3="-2.9031"
                        z3="-1.0747"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.3240"
                        y3="-3.0291"
                        z3="0.1543"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.1350"
                        y3="-2.9092"
                        z3="0.2686"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.0285"
                        y3="2.9135"
                        z3="-0.2642"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.9873"
                        y3="0.9397"
                        z3="-0.2064"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.1001"
                        y3="-0.7507"
                        z3="0.2174"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.2073"
                        y3="0.0069"
                        z3="0.1297"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.2607"
                        y3="-2.3659"
                        z3="0.1769"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.9620"
                        y3="1.6628"
                        z3="-0.1912"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1728"
                        y3="-0.1664"
                        z3="0.1162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3343"
                        y3="-0.9471"
                        z3="0.0962"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5854"
                        y3="0.2721"
                        z3="0.1107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2806"
                        y3="1.2263"
                        z3="0.0330"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3974"
                        y3="-0.5584"
                        z3="0.2270"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5873"
                        y3="-0.3425"
                        z3="-0.0053"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6869"
                        y3="1.0464"
                        z3="-0.0878"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5334"
                        y3="1.8307"
                        z3="-0.0685"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.7696"
                        y3="-0.2704"
                        z3="-0.3885"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5410"
                        y3="1.6113"
                        z3="0.4987"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.5590"
                        y3="-2.0662"
                        z3="0.4823"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.9091"
                        y3="0.5262"
                        z3="-0.4999"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.6807"
                        y3="2.4077"
                        z3="0.3874"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.8648"
                        y3="1.8651"
                        z3="-0.1119"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.4065"
                        y3="1.8723"
                        z3="0.0477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4892"
                        y3="-0.9501"
                        z3="-0.0209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.5732"
                        y3="2.9153"
                        z3="-0.1301"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.1707"
                        y3="-1.7558"
                        z3="0.1761"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.8568"
                        y3="-1.3028"
                        z3="-0.7047"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.6332"
                        y3="2.0560"
                        z3="0.8980"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.4822"
                        y3="-2.2549"
                        z3="1.0392"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.7474"
                        y3="-2.4891"
                        z3="1.0772"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.8315"
                        y3="0.1045"
                        z3="-0.8888"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.6470"
                        y3="3.4500"
                        z3="0.6911"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.7522"
                        y3="2.4852"
                        z3="-0.1982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 11 Cl 1 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.6271999999998</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/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34ClO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/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-28818.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=000038003.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000038003</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">20 8 8 9 9 7 10 27 14 11 16 11 13 15 14 18 19 17 24 20 16 25 17 26 21 28 22 29 30 31 23 32 23 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7717 1.2534 1.2533 1.2546 1.2547 1.3444 1.4043 1.0084 1.3211 1.423 1.42 1.3996 1.3993 1.3949 1.4542 1.3949 1.395 1.3947 1.087 1.5378 1.3949 1.0876 1.395 1.0871 1.3948 1.0833 1.3948 1.0869 1.0946 1.0915 1.3947 1.0862 1.3949 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 7 10 6 2 2 3 4 4 5 6 6 11 8 8 10 14 14 18 10 10 17 7 7 12 11 11 16 9 9 15 13 13 16 12 12 21 12 12 22 1 1 1 14 14 30 18 18 23 19 19 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">10 27 27 14 3 11 11 5 16 16 11 13 13 10 15 15 18 19 19 17 24 24 12 20 20 16 25 25 15 17 17 16 26 26 21 28 28 22 29 29 14 30 31 30 31 31 23 32 32 23 33 33 22 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">120.4863 120.0873 118.3745 119.7315 122.2705 118.8599 118.8696 122.0388 118.9834 118.9777 121.411 119.2246 119.3644 120.8246 118.8639 120.3115 120.0035 120.0022 119.9943 120.3203 121.919 117.7604 119.0565 121.7655 119.1705 119.9999 120.2511 119.749 120.0412 119.963 119.9958 120.0082 117.9946 121.9973 120.0011 122.9187 117.0801 119.9956 121.4371 118.5656 108.9259 107.9904 110.2467 110.0075 113.0934 106.4422 120.0073 120.0411 119.9517 120.0042 120.0161 119.9797 119.9976 120.0053 119.9971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">10 27 7 7 27 27 6 6 2 2 3 3 4 4 5 5 6 6 13 13 6 6 11 11 8 8 10 10 18 18 19 19 14 14 19 19 14 14 18 18 10 10 24 24 7 7 7 12 12 12 11 11 25 25 9 9 15 15 12 12 28 28 12 12 29 29 18 18 32 32 19 19 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">7 7 10 10 10 10 14 14 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">14 14 11 13 11 13 12 20 10 15 10 15 15 17 15 17 8 15 8 15 17 24 17 24 16 25 16 25 7 20 7 20 21 28 21 28 22 29 22 29 16 26 16 26 1 30 31 1 30 31 9 17 9 17 13 26 13 26 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-179.9978 11.9203 -174.7649 5.2038 -6.4825 173.4862 -179.1181 1.8832 179.9217 -0.001 -0.1036 179.9737 -179.9983 -0.01 -0.0152 179.973 0.066 179.9876 -179.9026 0.019 -179.9873 0.2099 -0.0179 -179.8207 179.906 -0.068 -0.0171 -179.9911 150.9751 -29.9999 -29.043 149.982 179.9934 -0.1087 0.0114 179.9094 -179.9839 -0.4713 -0.002 179.5107 0.015 -179.9524 179.8258 -0.1415 -91.9495 149.8648 31.0011 89.0529 -29.1328 -147.9965 -179.9978 0.0139 -0.0237 179.9881 179.9989 -0.0351 -0.0129 179.9531 -0.0164 179.9828 -179.9202 0.0791 -0.0025 179.8887 -179.529 0.3622 0.012 -179.9702 -179.9873 0.0305 -0.0025 179.9797 -179.8938 0.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 13530 NPrTT= 69893 LenC2= 10954 LenP2D= 34525.</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= 260 RedAO= T EigKep= 3.08D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 12 out of a maximum of 174</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="96">0.00413 0.01160 0.01228 0.01335 0.01427 0.01715 0.01867 0.01924 0.01940 0.01947 0.01987 0.02028 0.02120 0.02138 0.02146 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02159 0.02173 0.03752 0.04065 0.05761 0.07055 0.09509 0.09748 0.13829 0.14223 0.15960 0.15999 0.16000 0.16000 0.16000 0.16001 0.16017 0.16025 0.16212 0.19011 0.21606 0.22002 0.22009 0.22193 0.22417 0.22786 0.23582 0.24405 0.24831 0.24941 0.25000 0.25001 0.25012 0.25066 0.25178 0.25352 0.27870 0.29275 0.30627 0.34345 0.34633 0.35050 0.35117 0.35156 0.35181 0.35252 0.35264 0.35300 0.35704 0.37022 0.38982 0.40911 0.41704 0.42223 0.42245 0.42816 0.44487 0.45233 0.45846 0.46074 0.46387 0.46452 0.46487 0.46504 0.46673 0.49131 0.54235 0.61924 0.72756 0.76805 0.81489 0.81617 0.90812</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.08665218D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00110076 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000040</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="164">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="164">3.61462 2.42919 2.48572 2.44500 2.44108 2.60301 2.61380 1.96956 2.51713 2.76865 2.78869 2.72818 2.70609 2.66777 2.80329 2.69010 2.69286 2.63187 2.06193 2.84772 2.64414 2.06539 2.68880 2.06567 2.66643 2.06992 2.65953 2.06733 2.07073 2.08160 2.67099 2.06962 2.67731 2.06996 2.06992 2.08684 2.18943 2.00509 2.06467 2.13309 2.08381 2.06628 2.16911 2.05148 2.06260 2.12134 2.10772 2.05413 2.13400 2.03548 2.11367 2.11040 2.10128 2.07144 2.11593 2.04875 2.11846 2.03848 2.15507 2.08957 2.07700 2.09475 2.11143 2.07904 2.08420 2.11994 2.08570 2.12052 2.07696 2.10370 2.10225 2.07649 2.10499 2.07235 2.10580 1.93898 1.83751 1.82237 1.96553 1.97789 1.91113 2.09951 2.08832 2.09533 2.09922 2.09030 2.09365 2.08748 2.09766 2.09804 -3.10602 0.10391 3.12585 -0.01463 -0.07711 3.06559 -3.10709 0.04712 -3.10134 0.03096 0.03903 -3.11186 -3.13738 0.00439 0.00355 -3.13787 -0.00881 -3.14069 3.13171 -0.00018 -3.14025 -0.00847 0.00241 3.13419 -3.13353 0.00645 -0.00112 3.13886 2.76479 -0.38892 -0.36390 2.76557 -3.13186 -0.03223 -0.00295 3.09668 3.13606 -0.01563 0.00709 3.13858 -0.00328 3.13579 -3.13467 0.00440 -1.39288 2.83390 0.65242 1.76168 -0.29472 -2.47620 -3.14115 0.00026 0.00207 -3.13970 -3.13984 0.00421 0.00193 -3.13720 -0.00371 3.12945 -3.10396 0.02921 -0.00458 3.13095 -3.13587 -0.00035 0.00630 -3.13542 -3.12683 0.01464 -0.00217 3.13955 -3.13768 0.00403</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="164">-0.00008 -0.00002 -0.00003 -0.00003 -0.00001 -0.00007 0.00002 0.00000 -0.00001 -0.00004 -0.00004 0.00000 -0.00008 -0.00007 0.00001 -0.00005 -0.00005 -0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00007 -0.00002 -0.00007 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00011 -0.00006 -0.00001 0.00006 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00002 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="164">-0.00052 -0.00001 -0.00021 -0.00001 -0.00003 0.00015 -0.00005 -0.00009 -0.00001 0.00015 -0.00003 -0.00006 0.00001 -0.00007 0.00000 -0.00004 -0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00005 0.00000 -0.00004 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 -0.00007 0.00010 0.00002 -0.00003 -0.00006 0.00009 -0.00005 0.00005 0.00000 0.00005 0.00004 -0.00008 -0.00012 -0.00002 0.00014 -0.00004 0.00003 0.00001 0.00001 -0.00010 0.00009 0.00001 0.00007 -0.00008 -0.00012 0.00004 0.00007 0.00000 -0.00005 0.00005 -0.00001 0.00009 -0.00008 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00012 -0.00007 0.00019 -0.00005 -0.00013 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00014 0.00000 0.00001 -0.00010 -0.00012 -0.00022 0.00022 0.00003 -0.00071 -0.00073 -0.00085 -0.00087 -0.00017 -0.00017 -0.00004 -0.00004 0.00000 0.00002 0.00010 0.00012 -0.00002 0.00000 -0.00013 -0.00010 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00021 -0.00006 0.00012 -0.00010 -0.00008 -0.00002 0.00001 0.00006 0.00009 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00035 0.00039 0.00059 0.00015 0.00020 0.00040 -0.00008 -0.00008 -0.00007 -0.00007 0.00008 0.00009 0.00008 0.00009 0.00004 0.00007 0.00001 0.00004 0.00006 0.00003 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00004 -0.00008 -0.00002 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="164">0.00008 -0.00003 0.00008 -0.00005 -0.00001 -0.00029 0.00014 0.00004 -0.00005 -0.00025 -0.00010 0.00002 -0.00019 -0.00007 0.00003 -0.00006 -0.00008 0.00004 0.00000 -0.00001 -0.00006 0.00002 -0.00010 -0.00003 -0.00008 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00007 -0.00003 -0.00008 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00029 -0.00010 0.00006 0.00004 -0.00004 0.00000 0.00003 0.00005 -0.00011 0.00006 0.00014 0.00001 -0.00015 -0.00001 0.00001 0.00001 0.00004 0.00012 -0.00017 0.00025 -0.00008 -0.00016 0.00014 -0.00002 -0.00012 0.00001 0.00003 -0.00005 -0.00004 -0.00017 0.00022 -0.00001 -0.00003 0.00004 0.00000 0.00007 -0.00007 0.00010 -0.00002 -0.00011 -0.00014 -0.00006 0.00023 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00009 0.00018 -0.00055 -0.00063 -0.00064 -0.00072 -0.00015 -0.00094 0.00066 0.00049 0.00055 0.00038 0.00022 0.00020 0.00026 0.00025 -0.00054 -0.00036 -0.00046 -0.00028 0.00032 0.00014 0.00024 0.00006 0.00029 0.00021 0.00012 0.00004 -0.00046 0.00031 -0.00067 0.00009 -0.00012 0.00000 0.00009 0.00021 0.00007 0.00015 -0.00014 -0.00006 -0.00003 -0.00005 0.00015 0.00013 0.00030 0.00035 0.00019 -0.00052 -0.00047 -0.00063 0.00008 0.00009 0.00016 0.00017 -0.00013 -0.00011 -0.00014 -0.00012 0.00001 0.00001 -0.00011 -0.00010 0.00008 -0.00007 0.00000 -0.00015 -0.00006 0.00000 -0.00007 0.00000 0.00002 -0.00005 0.00017 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="164">-0.00044 -0.00004 -0.00012 -0.00006 -0.00004 -0.00014 0.00009 -0.00005 -0.00005 -0.00010 -0.00013 -0.00004 -0.00018 -0.00014 0.00003 -0.00009 -0.00010 0.00000 0.00000 -0.00002 -0.00006 -0.00001 -0.00014 -0.00005 -0.00013 -0.00003 -0.00008 -0.00006 -0.00006 -0.00003 -0.00010 -0.00004 -0.00012 -0.00004 -0.00005 -0.00006 -0.00011 0.00016 0.00031 -0.00013 0.00000 0.00013 -0.00009 0.00005 0.00003 0.00010 -0.00007 -0.00002 0.00002 -0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00005 0.00002 -0.00008 0.00026 -0.00001 -0.00024 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00005 -0.00008 0.00013 -0.00002 -0.00005 0.00007 -0.00002 0.00004 -0.00003 0.00022 -0.00008 0.00008 -0.00019 -0.00018 0.00019 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00005 0.00018 -0.00054 -0.00073 -0.00075 -0.00095 0.00007 -0.00091 -0.00006 -0.00024 -0.00030 -0.00049 0.00005 0.00004 0.00022 0.00020 -0.00054 -0.00035 -0.00035 -0.00016 0.00029 0.00014 0.00011 -0.00004 0.00028 0.00019 0.00010 0.00001 -0.00043 0.00051 -0.00073 0.00022 -0.00022 -0.00008 0.00007 0.00022 0.00013 0.00024 -0.00016 -0.00005 0.00000 -0.00003 0.00015 0.00013 0.00065 0.00073 0.00078 -0.00036 -0.00028 -0.00023 0.00000 0.00001 0.00009 0.00010 -0.00005 -0.00002 -0.00006 -0.00003 0.00004 0.00008 -0.00010 -0.00006 0.00014 -0.00004 0.00002 -0.00015 -0.00007 0.00004 -0.00010 0.00000 -0.00002 -0.00013 0.00015 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="164">3.61418 2.42916 2.48559 2.44494 2.44104 2.60287 2.61389 1.96951 2.51708 2.76855 2.78856 2.72814 2.70591 2.66762 2.80332 2.69001 2.69276 2.63187 2.06193 2.84769 2.64408 2.06539 2.68866 2.06563 2.66630 2.06988 2.65946 2.06727 2.07067 2.08157 2.67089 2.06958 2.67719 2.06992 2.06987 2.08678 2.18932 2.00525 2.06498 2.13296 2.08382 2.06641 2.16902 2.05153 2.06263 2.12144 2.10765 2.05410 2.13402 2.03546 2.11367 2.11034 2.10132 2.07146 2.11598 2.04878 2.11838 2.03874 2.15506 2.08932 2.07702 2.09478 2.11138 2.07905 2.08418 2.11995 2.08565 2.12044 2.07709 2.10369 2.10220 2.07656 2.10498 2.07239 2.10577 1.93920 1.83743 1.82245 1.96534 1.97771 1.91132 2.09951 2.08830 2.09534 2.09921 2.09029 2.09367 2.08750 2.09764 2.09804 -3.10607 0.10409 3.12531 -0.01537 -0.07786 3.06465 -3.10702 0.04621 -3.10140 0.03071 0.03872 -3.11235 -3.13733 0.00443 0.00376 -3.13767 -0.00935 -3.14104 3.13136 -0.00034 -3.13996 -0.00832 0.00252 3.13415 -3.13325 0.00664 -0.00102 3.13887 2.76436 -0.38841 -0.36463 2.76579 -3.13208 -0.03231 -0.00288 3.09690 3.13619 -0.01539 0.00692 3.13853 -0.00328 3.13576 -3.13452 0.00452 -1.39223 2.83464 0.65320 1.76132 -0.29500 -2.47643 -3.14115 0.00027 0.00216 -3.13960 -3.13989 0.00419 0.00187 -3.13723 -0.00367 3.12953 -3.10405 0.02915 -0.00444 3.13091 -3.13585 -0.00050 0.00623 -3.13538 -3.12694 0.01464 -0.00219 3.13942 -3.13753 0.00408</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">0.000107 0.000026 0.005463 0.001101</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.568643e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">20 8 8 9 9 7 10 27 14 11 16 11 13 15 14 18 19 17 24 20 16 25 17 26 21 28 22 29 30 31 23 32 23 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.9128 1.2855 1.3154 1.2938 1.2918 1.3775 1.3832 1.0422 1.332 1.4651 1.4757 1.4437 1.432 1.4117 1.4834 1.4235 1.425 1.3927 1.0911 1.5069 1.3992 1.093 1.4229 1.0931 1.411 1.0954 1.4074 1.094 1.0958 1.1015 1.4134 1.0952 1.4168 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 7 10 6 2 2 3 4 4 5 6 6 11 8 8 10 14 14 18 10 10 17 7 7 12 11 11 16 9 9 15 13 13 16 12 12 21 12 12 22 1 1 1 14 14 30 18 18 23 19 19 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">10 27 27 14 3 11 11 5 16 16 11 13 13 10 15 15 18 19 19 17 24 24 12 20 20 16 25 25 15 17 17 16 26 26 21 28 28 22 29 29 14 30 31 30 31 31 23 32 32 23 33 33 22 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">119.5671 125.4452 114.8832 118.2971 122.217 119.3938 118.3892 124.2807 117.541 118.1783 121.5439 120.7633 117.6927 122.2691 116.6242 121.1045 120.917 120.3944 118.6846 121.2338 117.385 121.3788 116.7964 123.4764 119.7233 119.0032 120.0206 120.9761 119.1202 119.4161 121.4637 119.5019 121.497 119.001 120.5333 120.45 118.9739 120.6071 118.7369 120.6534 111.0956 105.2816 104.4142 112.6168 113.3247 109.5 120.293 119.6517 120.0535 120.2763 119.7655 119.9573 119.6039 120.187 120.209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">10 27 7 7 27 27 6 6 2 2 3 3 4 4 5 5 6 6 13 13 6 6 11 11 8 8 10 10 18 18 19 19 14 14 19 19 14 14 18 18 10 10 24 24 7 7 7 12 12 12 11 11 25 25 9 9 15 15 12 12 28 28 12 12 29 29 18 18 32 32 19 19 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 7 10 10 10 10 14 14 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">14 14 11 13 11 13 12 20 10 15 10 15 15 17 15 17 8 15 8 15 17 24 17 24 16 25 16 25 7 20 7 20 21 28 21 28 22 29 22 29 16 26 16 26 1 30 31 1 30 31 9 17 9 17 13 26 13 26 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-177.9621 5.9538 179.0983 -0.8383 -4.4178 175.6456 -178.023 2.6999 -177.6938 1.7736 2.236 -178.2966 -179.7585 0.2517 0.2032 -179.7866 -0.5046 -179.9485 179.4339 -0.0101 -179.9232 -0.4852 0.1378 179.5758 -179.538 0.3695 -0.0639 179.8436 158.4109 -22.2834 -20.8501 158.4557 -179.4423 -1.8467 -0.169 177.4267 179.6833 -0.8954 0.406 179.8273 -0.1878 179.6674 -179.6033 0.2519 -79.806 162.3707 37.381 100.937 -16.8863 -141.876 -179.9748 0.0148 0.1186 -179.8917 -179.8998 0.2413 0.1105 -179.7483 -0.2128 179.3043 -177.8435 1.6736 -0.2622 179.3901 -179.6724 -0.0201 0.3607 -179.6462 -179.1544 0.8387 -0.1241 179.8828 -179.7758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.6784"
                                 y3="-2.9031"
                                 z3="-1.0747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.3240"
                                 y3="-3.0291"
                                 z3="0.1543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.1350"
                                 y3="-2.9092"
                                 z3="0.2686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.0285"
                                 y3="2.9135"
                                 z3="-0.2642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.9873"
                                 y3="0.9397"
                                 z3="-0.2064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.1001"
                                 y3="-0.7507"
                                 z3="0.2174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.2073"
                                 y3="0.0069"
                                 z3="0.1297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.2607"
                                 y3="-2.3659"
                                 z3="0.1769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.9620"
                                 y3="1.6628"
                                 z3="-0.1912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1728"
                                 y3="-0.1664"
                                 z3="0.1162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3343"
                                 y3="-0.9471"
                                 z3="0.0962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.5854"
                                 y3="0.2721"
                                 z3="0.1107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2806"
                                 y3="1.2263"
                                 z3="0.0330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3974"
                                 y3="-0.5584"
                                 z3="0.2270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.5873"
                                 y3="-0.3425"
                                 z3="-0.0053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.6869"
                                 y3="1.0464"
                                 z3="-0.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.5334"
                                 y3="1.8307"
                                 z3="-0.0685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.7696"
                                 y3="-0.2704"
                                 z3="-0.3885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.5410"
                                 y3="1.6113"
                                 z3="0.4987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.5590"
                                 y3="-2.0662"
                                 z3="0.4823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.9091"
                                 y3="0.5262"
                                 z3="-0.4999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.6807"
                                 y3="2.4077"
                                 z3="0.3874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.8648"
                                 y3="1.8651"
                                 z3="-0.1119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.4065"
                                 y3="1.8723"
                                 z3="0.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4892"
                                 y3="-0.9501"
                                 z3="-0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.5732"
                                 y3="2.9153"
                                 z3="-0.1301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.1707"
                                 y3="-1.7558"
                                 z3="0.1761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.8568"
                                 y3="-1.3028"
                                 z3="-0.7047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.6332"
                                 y3="2.0560"
                                 z3="0.8980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.4822"
                                 y3="-2.2549"
                                 z3="1.0392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.7474"
                                 y3="-2.4891"
                                 z3="1.0772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.8315"
                                 y3="0.1045"
                                 z3="-0.8888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.6470"
                                 y3="3.4500"
                                 z3="0.6911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.7522"
                                 y3="2.4852"
                                 z3="-0.1982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 Cl 1 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.6271999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34ClO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.128223 0.000000 4.043082 2.195259 0.000000 9.689482 6.196366 7.024746 0.000000 9.519213 4.793187 6.211640 2.195114 0.000000 3.598608 4.113338 2.487411 6.321459 6.331943 0.000000 3.476034 5.454409 3.742900 6.891203 7.262599 1.344448 0.000000 5.123455 1.253376 1.253309 5.977236 4.996144 2.860750 4.202313 0.000000 8.944480 4.981600 5.980011 1.254592 1.254729 5.622881 6.395721 4.864457 0.000000 4.872321 3.581084 2.747291 4.949435 4.950448 1.404252 2.386439 2.454590 4.218827 0.000000 5.506733 2.305993 2.306053 4.721529 4.122619 2.445315 3.667992 1.422998 3.714698 1.399634 0.000000 3.508521 7.657652 5.694539 9.017584 9.601189 3.633844 2.392917 6.414071 8.665058 4.778366 6.043965 0.000000 5.826888 4.722142 4.144764 4.120889 4.721491 2.418443 2.772352 3.726286 3.713961 1.399341 2.416184 4.959283 0.000000 2.696480 6.232500 4.243329 8.212147 8.528501 2.305354 1.321124 4.996745 7.698662 3.593365 4.749440 1.454166 4.092734 0.000000 6.852685 2.704185 3.560442 3.570101 2.728457 3.716603 4.809209 2.426358 2.438357 2.423960 1.394938 7.199918 2.789886 5.993097 0.000000 7.555764 4.098781 4.720804 2.305877 2.305925 4.202866 5.008099 3.707817 1.420042 2.798785 2.416076 7.316098 2.416037 6.300253 1.394908 0.000000 7.112254 4.928726 4.953364 2.726954 3.569639 3.698741 4.166337 4.212605 2.437487 2.423583 2.789792 6.316729 1.394672 5.487067 2.416091 1.395013 0.000000 3.431486 8.568046 6.500719 10.303176 10.826283 4.733079 3.610458 7.357711 9.923720 5.964701 7.152500 1.394932 6.246815 2.467614 8.365992 8.563689 7.605973 0.000000 4.857929 8.293380 6.507906 8.701383 9.577928 4.183057 2.855944 7.041406 8.531097 5.052369 6.420792 1.394981 4.859314 2.467639 7.408374 7.273626 6.104768 2.416066 0.000000 1.771696 5.970297 3.794990 9.106307 9.085647 2.801232 2.499833 4.838657 8.421668 4.203522 5.034466 2.580548 5.077889 1.537776 6.402023 7.001754 6.435973 2.978245 3.806389 0.000000 4.746358 9.915557 7.874764 11.197582 11.907202 5.990782 4.772106 8.692982 10.934714 7.142309 8.395212 2.415984 7.243335 3.746569 9.548868 9.618921 8.553574 1.394791 2.789721 4.348382 0.000000 5.861019 9.679274 7.880730 9.744177 10.784890 5.566533 4.230220 8.427016 9.688721 6.400235 7.781369 2.415995 6.087561 3.746590 8.722250 8.490918 7.251483 2.789649 1.394832 4.952413 2.415846 0.000000 5.815141 10.414322 8.481505 10.944694 11.888548 6.338976 5.020317 9.165616 10.828980 7.328495 8.670468 2.789779 7.175361 4.243945 9.707062 9.586752 8.398383 2.415850 2.416049 5.170736 1.394690 1.394922 0.000000 5.794897 5.704988 4.841720 4.748080 5.663889 2.676858 2.467953 4.627860 4.566568 2.179038 3.415813 4.301148 1.087006 3.715146 3.876292 3.385483 2.130478 5.619025 3.981743 4.949227 6.480637 5.126563 6.273335 0.000000 7.503279 2.389692 3.895195 3.908637 2.418689 4.599807 5.778291 2.647608 2.660787 3.410497 2.158081 8.167635 3.877465 6.902184 1.087587 2.152713 3.400039 9.290990 8.444813 7.153741 10.513494 9.773873 10.730282 4.963777 0.000000 7.894641 5.998373 6.012668 2.458960 3.945237 4.550477 4.776868 5.299338 2.697935 3.393915 3.876392 6.706180 2.133105 6.074617 3.414269 2.175983 1.087077 8.008256 6.283251 7.178430 8.820089 7.290029 8.503123 2.411234 4.315588 0.000000 3.028095 3.719502 1.744632 7.001993 6.732978 1.008423 2.045435 2.506777 6.177892 2.082012 2.633516 3.972006 3.319589 2.528745 4.019065 4.775253 4.498329 4.865703 4.774972 2.427773 6.212386 6.141619 6.754009 3.675970 4.733142 5.426041 0.000000 2.728239 8.404968 6.279291 10.755946 11.084747 4.876605 3.966155 7.250256 10.269727 6.190425 7.244300 2.182119 6.678939 2.733285 8.527260 8.882236 8.052244 1.083253 3.416355 2.696597 2.120028 3.871886 3.376843 6.192713 9.377617 8.563144 4.789630 0.000000 5.337252 7.867628 6.264877 7.796644 8.762354 3.841533 2.611951 6.635016 7.682970 4.476149 5.859825 2.169983 4.093221 2.709415 6.727806 6.475705 5.261049 3.410487 1.086876 4.143772 3.876330 2.139313 3.391103 3.161729 7.785217 5.376057 4.595091 4.335272 0.000000 2.352622 6.907010 4.726570 10.042073 10.071168 3.791645 3.334381 5.808337 9.389716 5.184861 6.035832 2.694159 5.984602 2.171307 7.397708 7.972748 7.355717 2.762963 3.904241 1.094552 3.999149 4.858095 4.896551 5.756634 8.146750 8.047739 3.458334 2.416031 4.395975 0.000000 2.380931 5.182899 3.023003 8.769279 8.557446 2.544580 2.723872 4.109816 7.991443 3.853054 4.472181 3.454937 4.905439 2.207474 5.851386 6.587002 6.188582 4.025494 4.512753 1.091533 5.375781 5.749672 6.109501 4.972018 6.516865 7.023724 1.958493 3.775029 4.634079 1.750950 0.000000 5.131126 10.679030 8.595760 12.204106 12.864092 6.875085 5.716511 9.481914 11.916442 8.071693 9.278361 3.400626 8.241014 4.620139 10.465743 10.590822 9.557929 2.154595 3.875951 4.984587 1.086230 3.399905 2.153554 7.509380 11.402793 9.845029 6.997213 2.431836 4.962533 4.527887 6.036554 0.000000 6.881520 10.286094 8.605199 9.737337 10.963368 6.208427 4.899147 9.044635 9.813532 6.875968 8.272058 3.400427 6.365091 4.619887 9.092399 8.708494 7.399815 3.875815 2.154315 5.901847 3.399998 1.086167 2.154009 5.333007 10.165529 7.286396 6.884972 4.957961 2.457933 5.832994 6.620397 4.296568 0.000000 6.811599 11.491804 9.566890 11.788668 12.832907 7.409062 6.082385 10.242375 11.743035 8.362742 9.717604 3.875804 8.134135 5.329970 10.720931 10.538365 9.309541 3.400037 3.400173 6.225853 2.153955 2.154077 1.086025 7.189096 11.755926 9.335562 7.838515 4.265915 4.283927 5.890043 7.170657 2.480111 2.480637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4129383 0.1138607 0.0911684</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-14.24010 -14.22243 -14.09679 -14.06614 -10.01208 -10.00018 -9.98871 -9.98214 -9.98184 -9.96579 -9.95904 -9.94956 -9.93830 -9.92351 -9.92262 -9.92254 -9.92188 -9.92162 -9.20052 -7.02635 -7.01208 -7.01199 -1.17170 -1.15201 -1.00587 -0.99188 -0.98115 -0.87582 -0.84244 -0.81687 -0.80880 -0.79149 -0.75651 -0.71935 -0.70211 -0.69021 -0.66959 -0.65953 -0.62056 -0.59059 -0.57766 -0.57047 -0.55063 -0.52995 -0.51691 -0.51177 -0.50193 -0.49850 -0.49505 -0.48984 -0.47641 -0.45744 -0.44232 -0.44042 -0.43536 -0.43361 -0.42970 -0.42020 -0.41325 -0.40488 -0.39809 -0.39271 -0.37364 -0.37162 -0.35547 -0.33012 -0.32550 -0.30931 -0.29933 -0.29614 -0.28797 -0.28456 -0.28233 -0.27359 -0.26873 -0.26619 -0.26115 -0.25109 -0.24545 -0.24120 -0.21855</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.15272 -0.14121 -0.10102 -0.06821 -0.05541 -0.04213 -0.03787 0.00873 0.04653 0.05780 0.07682 0.08053 0.08184 0.09267 0.10112 0.11424 0.11536 0.11885 0.12733 0.12858 0.13238 0.14117 0.14976 0.15074 0.15911 0.16779 0.17265 0.18108 0.18540 0.20106 0.20698 0.21430 0.22264 0.22731 0.23075 0.23429 0.24552 0.25308 0.25760 0.26362 0.26653 0.27483 0.28549 0.28713 0.29091 0.29557 0.30056 0.31091 0.31421 0.31714 0.32820 0.34220 0.34701 0.35026 0.35622 0.35868 0.36253 0.36646 0.37003 0.37284 0.37807 0.38096 0.39422 0.39810 0.39969 0.40715 0.41877 0.41946 0.42524 0.43400 0.45412 0.45811 0.46460 0.47105 0.48312 0.49223 0.49794 0.52263 0.53166 0.53780 0.54935 0.55328 0.55748 0.57102 0.58131 0.59198 0.59497 0.60131 0.60551 0.61074 0.61976 0.63440 0.64696 0.65229 0.65535 0.66527 0.66804 0.67753 0.68379 0.68874 0.71040 0.71797 0.72033 0.73386 0.74985 0.77186 0.78815 0.79288 0.80986 0.82960 0.85948 0.88692 0.89102 0.90670 0.91642 0.92941 0.94357 0.95477 0.97257 0.98823 0.99425 1.01951 1.03314 1.05547 1.06158 1.08620 1.09240 1.10691 1.12814 1.14359 1.17881 1.20772 1.22274 1.26102 1.26948 1.31915 1.33000 1.35232 1.36493 1.40655 1.42772 1.48039 1.51188 1.56325 1.62447 1.78075 1.80287 5.87980 5.88966 5.90278 8.68402 22.20278 22.28567 22.49350 22.51939 22.54113 22.54770 22.55746 22.59661 22.62274 22.66872 22.67205 22.67984 22.74919 22.78388 31.32186 31.35044 31.44295 31.54150 41.45834 41.45996 41.56645 41.58407 217.56769</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
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                        <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">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  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>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="260">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   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="260">0.74383 1.22404 0.97398 1.01171 1.08489 0.92289 1.80308 1.79875 1.78662 0.22730 0.22774 0.22838 0.92775 0.87131 0.72185 0.94788 0.87644 0.58485 1.13268 0.85886 0.98724 0.92478 1.02773 1.24234 1.04743 0.23999 0.36244 0.35603 1.13258 0.85897 0.97397 0.92955 0.98597 1.29013 1.07702 0.19786 0.40608 0.39251 1.13267 0.85888 0.98566 0.91886 1.37792 0.89811 1.04504 0.44290 0.17562 0.36324 1.13267 0.85888 0.98558 0.92100 1.05529 1.21833 1.04712 0.26548 0.35142 0.36261 1.15911 0.83101 0.83009 0.76156 0.93169 1.03136 1.15104 0.10020 0.19693 0.44392 1.15973 0.83023 0.88736 0.77037 0.88459 1.15293 0.87984 -0.05592 0.23125 0.26972 1.15950 0.83053 0.89460 0.58596 0.95932 1.02300 0.99482 0.03669 0.18162 0.30084 1.15951 0.83051 0.89658 0.58289 1.01356 0.97476 0.98714 0.15164 0.07610 0.30544 1.17434 0.81392 0.77341 0.27783 0.85741 0.95123 0.79391 -0.03477 -0.06652 0.17057 1.17417 0.81392 0.75997 0.29916 0.95753 0.79693 0.90101 -0.15495 -0.05077 0.22802 1.17429 0.81385 0.75870 0.40235 0.90862 0.92212 0.81426 -0.14534 -0.16195 0.13555 1.17429 0.81407 0.75148 0.54814 0.96145 0.91158 0.77835 0.07832 0.03677 0.22740 1.17437 0.81399 0.76385 0.36496 0.89379 0.88255 0.79320 -0.03639 -0.00101 0.23910 1.17433 0.81395 0.75583 0.60725 0.96563 0.94244 0.72584 0.17458 0.17686 0.17834 1.17424 0.81398 0.76698 0.30242 0.83669 0.93060 0.87104 -0.10758 -0.27296 0.22238 1.17438 0.81397 0.75821 0.57067 0.91857 0.97923 0.72247 0.09530 0.16144 0.20425 1.17433 0.81398 0.75306 0.54926 0.91003 0.94570 0.78511 0.03158 0.19572 0.21515 1.17435 0.81397 0.75499 0.53599 0.93938 0.90796 0.78391 0.16903 0.08193 0.21812 1.17424 0.81408 0.71917 0.86280 0.99766 0.86692 0.81384 0.38929 0.11556 0.10424 1.17438 0.81409 0.75616 0.51219 0.92967 0.91569 0.78087 0.13805 0.00184 0.22498 1.17438 0.81410 0.75604 0.51274 0.91032 0.93628 0.77928 -0.02792 0.16564 0.21187 1.17439 0.81412 0.75875 0.51185 0.92951 0.92001 0.77082 0.10808 0.05103 0.19335 0.50875 0.19379 0.49922 0.15894 0.50878 0.19248 0.48291 0.12759 0.51958 0.21690 0.51697 0.22502 0.51043 0.17059 0.51394 0.19160 0.51964 0.24143 0.51977 0.24143 0.51965 0.23967</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.8642 1.4802 1.6168</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1640</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.9609 -149.8434 -138.4047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.0683 -0.4164 -0.2548</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.8912 -0.7738 10.6649 -7.0683 -0.4164 -0.2548</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-303.3034 122.1828 18.9459 -65.2350 -18.9601 6.6053 43.9106 12.0657 20.0949 9.3945</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11647.4558 -3112.9235 -288.1746 -726.8145 157.5632 -260.7292 -43.7936 -61.7398 -63.3852 -2492.5578 -1891.1119 -519.6909 10.0542 -56.4381 -26.2792</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="-2.379719"
                                 y3="-3.028683"
                                 z3="-1.258221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.463194"
                                 y3="-3.052174"
                                 z3="0.29779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.186645"
                                 y3="-3.038682"
                                 z3="0.245439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.032041"
                                 y3="3.002749"
                                 z3="-0.208969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.05992"
                                 y3="0.964889"
                                 z3="-0.082402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.106148"
                                 y3="-0.783435"
                                 z3="0.122788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.24018"
                                 y3="-0.001899"
                                 z3="0.099357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.346872"
                                 y3="-2.419383"
                                 z3="0.22136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.006951"
                                 y3="1.71222"
                                 z3="-0.119964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.138243"
                                 y3="-0.182475"
                                 z3="0.063837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.354661"
                                 y3="-0.958941"
                                 z3="0.104779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.624468"
                                 y3="0.264512"
                                 z3="0.124684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.260254"
                                 y3="1.240594"
                                 z3="-0.039164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.424153"
                                 y3="-0.604001"
                                 z3="0.198991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.619998"
                                 y3="-0.335793"
                                 z3="0.045052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.685606"
                                 y3="1.058174"
                                 z3="-0.056784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.508197"
                                 y3="1.855843"
                                 z3="-0.10078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.893679"
                                 y3="-0.27102"
                                 z3="-0.234178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.523058"
                                 y3="1.659459"
                                 z3="0.397575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.587529"
                                 y3="-2.089198"
                                 z3="0.394923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.027807"
                                 y3="0.564674"
                                 z3="-0.313763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.657629"
                                 y3="2.488736"
                                 z3="0.321924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.917057"
                                 y3="1.945505"
                                 z3="-0.033019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.337701"
                                 y3="1.821993"
                                 z3="-0.076872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.529629"
                                 y3="-0.940697"
                                 z3="0.079994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.606265"
                                 y3="2.941293"
                                 z3="-0.184841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.090223"
                                 y3="-1.825557"
                                 z3="0.124877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.996517"
                                 y3="-1.330907"
                                 z3="-0.49081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.548665"
                                 y3="2.071417"
                                 z3="0.676224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.585899"
                                 y3="-2.359179"
                                 z3="0.757017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.824913"
                                 y3="-2.528203"
                                 z3="1.057544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.994964"
                                 y3="0.139486"
                                 z3="-0.602345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.565913"
                                 y3="3.557383"
                                 z3="0.544255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.799754"
                                 y3="2.591598"
                                 z3="-0.089698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 Cl 1 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.6271999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34ClO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.046598 0.000000 3.870406 2.277191 0.000000 9.613183 6.275362 7.175824 0.000000 9.410562 4.798367 6.315447 2.285920 0.000000 3.481013 4.232967 2.602402 6.391106 6.412421 0.000000 3.507561 5.609392 3.890099 6.961590 7.366083 1.377452 0.000000 4.990096 1.285474 1.315385 6.065874 5.033120 2.950144 4.327361 0.000000 8.850688 5.025649 6.107318 1.293838 1.291766 5.694823 6.481740 4.925715 0.000000 4.714318 3.700716 2.862383 5.038029 5.055762 1.383162 2.385533 2.547420 4.311676 0.000000 5.343777 2.376493 2.389429 4.791846 4.179127 2.467126 3.720060 1.465108 3.770975 1.443693 0.000000 3.782454 7.827217 5.837164 9.085396 9.711889 3.671072 2.399259 6.547483 8.755404 4.784028 6.103050 0.000000 5.741274 4.836770 4.289361 4.166581 4.807773 2.447443 2.795559 3.826753 3.777128 1.432000 2.460976 4.983984 0.000000 2.829226 6.376846 4.355191 8.292763 8.632503 2.326188 1.332009 5.104781 7.790246 3.589794 4.792904 1.483439 4.127240 0.000000 6.704235 2.732616 3.642385 3.633766 2.767895 3.753743 4.871936 2.448118 2.478957 2.486556 1.411721 7.269731 2.839098 6.052057 0.000000 7.411748 4.131604 4.808365 2.370110 2.376285 4.219143 5.040982 3.736706 1.475711 2.835986 2.422038 7.355271 2.432266 6.336987 1.399221 0.000000 7.006424 5.015925 5.081608 2.774327 3.661814 3.721635 4.188268 4.290379 2.502952 2.461425 2.826453 6.339775 1.392727 5.519852 2.461836 1.422850 0.000000 3.869544 8.823556 6.697785 10.451704 11.024148 4.828089 3.678549 7.566277 10.097958 6.039929 7.288797 1.423542 6.339866 2.529243 8.518500 8.683453 7.702538 0.000000 5.101721 8.427168 6.654094 8.681132 9.620098 4.209336 2.839115 7.150110 8.545858 5.023130 6.441221 1.425002 4.821438 2.523941 7.424860 7.247953 6.054994 2.450400 0.000000 1.912773 6.127643 3.894644 9.184251 9.183337 2.817149 2.501905 4.948480 8.508350 4.198404 5.078082 2.586160 5.106994 1.506947 6.459894 7.032938 6.463396 3.003309 3.863632 0.000000 5.206992 10.175200 8.083638 11.325875 12.096564 6.088844 4.838703 8.906526 11.095959 7.214783 8.530086 2.461376 7.324487 3.822963 9.696377 9.729336 8.635731 1.411016 2.824593 4.402362 0.000000 6.174759 9.831075 8.044485 9.717807 10.832888 5.609165 4.234591 8.553524 9.705790 6.387028 7.817023 2.460386 6.058844 3.816877 8.750642 8.473458 7.206129 2.825105 1.407365 5.024751 2.446119 0.000000 6.225466 10.633689 8.682295 11.001431 12.017156 6.421686 5.067848 9.349303 10.926845 7.369868 8.767903 2.847205 7.211847 4.330611 9.806418 9.643602 8.426004 2.449643 2.449177 5.248592 1.413427 1.416772 0.000000 5.684102 5.802291 4.944770 4.842361 5.786057 2.650494 2.418129 4.702657 4.670739 2.162998 3.440163 4.262060 1.091124 3.686379 3.929934 3.433990 2.170891 5.636735 3.893196 4.906830 6.492816 5.055384 6.256131 0.000000 7.340953 2.375511 3.950248 3.985811 2.449372 4.638642 5.845718 2.640251 2.702923 3.475149 2.175186 8.242805 3.932054 6.962946 1.092960 2.174068 3.455359 9.452297 8.468025 7.216106 10.671488 9.809448 10.838644 5.022881 0.000000 7.851929 6.073623 6.161214 2.426675 3.980503 4.617945 4.851627 5.382297 2.697800 3.460470 3.919057 6.788445 2.173785 6.166161 3.437993 2.174284 1.093108 8.159077 6.288951 7.253790 8.956123 7.295600 8.582638 2.531970 4.340428 0.000000 2.932961 3.763146 1.765390 7.047098 6.756761 1.042246 2.156103 2.510253 6.209428 2.052456 2.594010 4.106004 3.354397 2.635321 3.998938 4.754555 4.511697 5.061491 4.899393 2.525662 6.415646 6.285948 6.942466 3.678103 4.704044 5.485420 0.000000 3.212320 8.668989 6.456783 10.928494 11.299659 4.959026 4.027981 7.457702 10.462673 6.265925 7.384640 2.192422 6.779660 2.760665 8.690324 9.015284 8.162611 1.095352 3.450014 2.676332 2.165210 3.919828 3.433925 6.210153 9.551207 8.726259 4.969453 0.000000 5.457255 7.908024 6.344385 7.688827 8.712501 3.797678 2.518640 6.658863 7.605937 4.364441 5.792429 2.174041 3.963573 2.720499 6.651724 6.358466 5.120748 3.437285 1.093982 4.170295 3.918517 2.178856 3.444553 2.993405 7.715606 5.298247 4.640509 4.350834 0.000000 2.442190 7.097947 4.847743 10.195700 10.236986 3.872194 3.389939 5.957208 9.548951 5.247482 6.138106 2.699090 6.089128 2.177543 7.518373 8.075603 7.459238 2.655780 4.035170 1.095785 3.957070 4.983993 4.958705 5.794153 8.266333 8.205181 3.592228 2.145754 4.551105 0.000000 2.433322 5.368039 3.160630 8.900186 8.698952 2.621476 2.764462 4.256152 8.126628 3.907709 4.564996 3.450781 4.992480 2.190606 5.956413 6.668556 6.271954 4.022531 4.566812 1.101534 5.395433 5.808193 6.160280 4.988788 6.622385 7.148024 2.091107 3.726929 4.671801 1.794425 0.000000 5.636308 10.971327 8.818062 12.369393 13.091281 6.988089 5.799131 9.720916 12.114130 8.166794 9.440449 3.450282 8.347350 4.699705 10.645301 10.733881 9.669928 2.172432 3.919731 5.038558 1.095197 3.440404 2.178926 7.541547 11.595199 10.010396 7.215656 2.483604 5.013648 4.439923 6.049896 0.000000 7.169702 10.402574 8.757242 9.643428 10.955458 6.237775 4.891515 9.143992 9.771671 6.837744 8.275547 3.450414 6.296992 4.692916 9.078279 8.642619 7.304405 3.920466 2.170525 5.984996 3.439423 1.095376 2.181052 5.238588 10.157616 7.235419 7.013110 5.015192 2.508944 6.000950 6.694095 4.347068 0.000000 7.244979 11.718806 9.777266 11.839537 12.962155 7.499357 6.137657 10.433956 11.839447 8.410164 9.820767 3.942554 8.172606 5.425963 10.824001 10.596945 9.336991 3.442176 3.441374 6.315659 2.180488 2.183737 1.095355 7.178838 11.868481 9.412998 8.035863 4.335735 4.350745 5.962883 7.230323 2.512721 2.514892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3872352 0.1128456 0.0893383</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= 244 245 245 245 245 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 13530 NPrTT= 69893 LenC2= 10885 LenP2D= 34184.</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= 260 RedAO= T EigKep= 3.28D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34.</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">-1517.89662364231</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1517.39260862111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.504015021195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1512.79137368848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.601234932632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.04003100123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.248657312750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.27668908264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236658081405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.37317502995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096485947312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.37398196484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000806934887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.41492814828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040946183441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44203183526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027103686978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44295240736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000920572102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44389439922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000941991862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44398446676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090067540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44400227225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017805488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44400470645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002434198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44409971420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095007756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44409646737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003246835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44410023720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003769836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44410013357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44410042138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44410045645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44410046257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44410046332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44410046341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.44410046343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1518.44410046</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.514132669299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.429415603932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.464418570120e+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=584753613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224538 IEndB=      224538 NGot=   939524096 MDV=   363660144</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660144 LenY=   363592103</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=  33930 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">-3.09401470e+00 5.82358986e-01 6.36093041e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">17 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000315823 -0.029278860 -0.040403332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041913065 -0.024010019 -0.000641508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055750379 -0.033962196 0.004504326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005908502 0.052802165 -0.002608823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038554645 -0.036279843 -0.000066297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015394941 0.011947579 -0.004128322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015205901 0.029298306 -0.000066892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024494309 0.016107475 -0.002281422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002265590 -0.002554278 0.000052174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049466638 -0.007692811 0.002800175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012425929 0.010544839 -0.001157693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013158971 -0.007539965 0.001058146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009790179 0.023930549 -0.000854053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015392531 -0.022452407 0.010726471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014094100 -0.003053490 -0.000502686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016960623 -0.017569189 0.001881014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021907915 0.011591055 0.000661555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016622105 -0.007868851 -0.002991987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002923776 0.019296941 0.004184725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006769056 0.032840668 0.029906112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007852009 -0.003727195 -0.002908716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003325156 0.008952814 0.003104145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012452055 0.007939291 -0.002060700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006037250 -0.004647317 -0.000092727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002598631 -0.002997454 -0.000012180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005617898 0.003516123 -0.000601629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008765877 -0.019634742 0.002062434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004537844 -0.007721176 -0.002022810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006259634 -0.002277304 0.001125829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003551591 0.000674970 0.000833776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006782153 -0.003194801 0.001196922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004936224 -0.002609243 -0.002473566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000302635 0.005874994 0.002190980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005493440 0.003753372 -0.000413439</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055750379</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016311687</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">-1518.47653223947</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658378650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051547034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658001413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003772367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658476163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004747492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658464834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658488234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658492839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658492989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658493004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658493018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658493023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1518.47658493</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.512464024519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.364670019664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.433226498615e+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=584753613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224538 IEndB=      224538 NGot=   939524096 MDV=   363660144</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660144 LenY=   363592103</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=  33930 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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-100.713460 -18.822070 -18.821451 -18.807332 -18.807079 -14.233286 -14.219237 -14.104298 -14.076942 -10.018828 -10.007708 -9.993538 -9.992515 -9.991553 -9.968142 -9.963570 -9.954596 -9.949943 -9.935298 -9.932849 -9.931842 -9.931272 -9.930920 -9.191732 -7.017963 -7.003726 -7.003530 -1.128821 -1.116479 -0.988969 -0.971219 -0.961345 -0.866904 -0.831987 -0.800409 -0.790269 -0.778784 -0.746822 -0.717358 -0.701298 -0.680613 -0.673558 -0.654759 -0.621229 -0.588070 -0.573100 -0.569349 -0.549769 -0.529723 -0.510171 -0.497968 -0.491280 -0.487850 -0.485194 -0.479084 -0.476828 -0.454465 -0.444290 -0.439019 -0.434488 -0.433538 -0.428672 -0.418416 -0.410087 -0.402287 -0.398268 -0.392171 -0.369470 -0.366108 -0.352721 -0.335981 -0.326831 -0.308638 -0.297556 -0.291127 -0.286611 -0.281159 -0.278630 -0.273818 -0.269879 -0.264427 -0.262472 -0.255243 -0.251819 -0.245961 -0.222266 -0.160278 -0.148335 -0.117920 -0.074633 -0.064954 -0.060420 -0.052056 -0.008582 0.023602 0.042869 0.058887 0.064447 0.068257 0.074576 0.091946 0.094329 0.107707 0.109868 0.117759 0.120756 0.122636 0.129045 0.131076 0.140107 0.142873 0.155336 0.161123 0.164168 0.176100 0.186209 0.190694 0.197323 0.209577 0.218750 0.222858 0.228427 0.235694 0.243379 0.251230 0.260004 0.261772 0.268272 0.279918 0.284767 0.288024 0.291787 0.301043 0.303787 0.305338 0.315051 0.322330 0.334728 0.336283 0.340006 0.348148 0.350821 0.356353 0.357038 0.362727 0.367178 0.368438 0.372529 0.380903 0.385239 0.389850 0.399278 0.403440 0.410973 0.419144 0.425731 0.441284 0.450962 0.460724 0.467996 0.475533 0.481861 0.493160 0.510227 0.520964 0.530471 0.535501 0.544390 0.551045 0.561752 0.570272 0.580578 0.584325 0.590860 0.596841 0.601620 0.607529 0.614339 0.637505 0.646355 0.650147 0.657809 0.660790 0.668246 0.677392 0.689269 0.696187 0.708156 0.718599 0.731520 0.740056 0.768479 0.790165 0.801176 0.813069 0.826075 0.865309 0.879622 0.882692 0.904535 0.915686 0.926721 0.941396 0.951959 0.963213 0.972474 0.988396 1.008404 1.032941 1.056614 1.062028 1.080347 1.087618 1.097606 1.116298 1.140161 1.158078 1.195084 1.224224 1.250012 1.264913 1.303865 1.325478 1.343355 1.365519 1.401937 1.423089 1.466485 1.506808 1.551758 1.598298 1.733034 1.767685 5.884051 5.887262 5.903297 8.637695 22.203745 22.279619 22.476473 22.516296 22.530178 22.537163 22.547126 22.586520 22.606089 22.655228 22.656948 22.664917 22.722826 22.751755 31.316196 31.345110 31.447667 31.518365 41.438330 41.442002 41.533137 41.558613 217.509700</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">137.017161 29.116718 29.116587 29.116795 29.116824 22.047009 22.046790 22.043832 22.045753 15.955383 15.953971 15.953990 15.954907 15.956361 15.952858 15.954131 15.953915 15.954326 15.954537 15.956006 15.955644 15.955092 15.955121 21.398833 20.479799 20.498082 20.498397 2.478323 2.491543 2.065477 2.743569 2.814003 1.735085 1.753139 1.590474 2.291855 2.094917 1.822136 1.800155 1.624562 2.055210 2.046317 1.964065 1.653143 1.634984 1.597980 1.756657 1.795295 1.845102 2.040571 1.693595 1.643117 1.814496 1.780681 1.596459 1.707941 2.349098 1.418538 1.457689 1.410911 1.787405 1.547955 1.450342 1.621413 1.500141 1.310177 1.340955 1.480215 1.439551 1.066075 1.454017 1.378620 1.435523 2.173476 1.956780 1.841573 2.360375 2.222646 2.400744 2.376185 2.381447 1.465166 2.193059 1.322766 2.585862 1.663638 2.434134 2.353245 2.062398 1.789727 1.676273 1.632753 2.014390 1.954675 2.921175 1.896478 3.082713 2.029622 1.757860 1.742080 1.612634 2.081497 1.640614 1.416569 1.430443 1.298033 1.618269 1.835277 2.464508 2.035568 1.689195 2.206933 1.921916 1.541005 1.428626 2.298163 1.393405 1.669939 1.571222 1.937734 1.586379 1.574815 2.029932 1.773152 1.340054 1.342852 1.455535 1.592850 1.695294 1.462616 1.610873 1.488508 1.852201 1.896064 1.583582 1.414664 1.688692 1.964273 2.246359 1.798012 1.752949 1.822502 2.135582 1.788654 2.032851 2.131467 1.836036 1.686849 1.860489 1.948042 2.018744 2.430776 1.934756 1.850173 2.028686 2.057574 2.277689 1.950296 1.811816 1.846337 1.953898 2.145410 2.259623 2.626826 2.550899 2.626819 2.263332 2.330787 2.486585 2.174739 3.223581 2.269564 2.698526 2.399712 2.661526 2.766426 2.164550 2.748021 2.342270 2.044279 2.258421 2.539106 2.548719 2.432646 2.511768 2.612827 2.531238 2.557275 2.900120 2.542852 2.610261 2.618651 2.357124 2.478497 2.324218 2.485665 2.633245 2.882827 2.729949 2.793003 2.841008 2.781138 2.958358 2.792518 2.989065 2.890446 3.158503 2.913892 3.020523 2.785119 2.923652 2.761699 2.857845 2.988981 2.639914 2.888861 2.688828 2.776675 2.691323 2.790546 2.705532 2.793789 3.668110 3.267224 3.861945 3.629775 3.563612 2.906735 4.140101 4.692653 4.840948 5.336739 5.368657 16.522150 16.516357 16.562662 34.756621 57.413801 57.411746 57.414358 57.413191 57.406073 57.403322 57.398856 57.395992 57.397813 57.396940 57.393142 57.396580 57.383803 57.380504 80.066325 80.067108 80.092314 80.044806 105.850641 105.851311 105.838431 105.837293 561.712205</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.512464024519D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4681.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 13:45:36 2017</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.036712 -0.179513 -0.244638 -0.198914 -0.198389 -0.436889 -0.010099 0.033118 0.021880 0.288686 0.275020 0.377557 -0.281844 0.111592 -0.515061 0.462233 -0.398481 -0.373907 -0.379624 -0.857799 -0.247913 -0.232729 -0.231907 0.297460 0.341837 0.298741 0.389507 0.263527 0.258007 0.318977 0.294465 0.238922 0.238793 0.240675</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="81">-14.23329 -14.21924 -14.10430 -14.07694 -10.01883 -10.00771 -9.99354 -9.99252 -9.99155 -9.96814 -9.96357 -9.95460 -9.94994 -9.93530 -9.93285 -9.93184 -9.93127 -9.93092 -9.19173 -7.01796 -7.00373 -7.00353 -1.12882 -1.11648 -0.98897 -0.97122 -0.96134 -0.86690 -0.83199 -0.80041 -0.79027 -0.77878 -0.74682 -0.71736 -0.70130 -0.68061 -0.67356 -0.65476 -0.62123 -0.58807 -0.57310 -0.56935 -0.54977 -0.52972 -0.51017 -0.49797 -0.49128 -0.48785 -0.48519 -0.47908 -0.47683 -0.45446 -0.44429 -0.43902 -0.43449 -0.43354 -0.42867 -0.41842 -0.41009 -0.40229 -0.39827 -0.39217 -0.36947 -0.36611 -0.35272 -0.33598 -0.32683 -0.30864 -0.29756 -0.29113 -0.28661 -0.28116 -0.27863 -0.27382 -0.26988 -0.26443 -0.26247 -0.25524 -0.25182 -0.24596 -0.22227</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.16028 -0.14834 -0.11792 -0.07463 -0.06495 -0.06042 -0.05206 -0.00858 0.02360 0.04287 0.05889 0.06445 0.06826 0.07458 0.09195 0.09433 0.10771 0.10987 0.11776 0.12076 0.12264 0.12905 0.13108 0.14011 0.14287 0.15534 0.16112 0.16417 0.17610 0.18621 0.19069 0.19732 0.20958 0.21875 0.22286 0.22843 0.23569 0.24338 0.25123 0.26000 0.26177 0.26827 0.27992 0.28477 0.28802 0.29179 0.30104 0.30379 0.30534 0.31505 0.32233 0.33473 0.33628 0.34001 0.34815 0.35082 0.35635 0.35704 0.36273 0.36718 0.36844 0.37253 0.38090 0.38524 0.38985 0.39928 0.40344 0.41097 0.41914 0.42573 0.44128 0.45096 0.46072 0.46800 0.47553 0.48186 0.49316 0.51023 0.52096 0.53047 0.53550 0.54439 0.55105 0.56175 0.57027 0.58058 0.58432 0.59086 0.59684 0.60162 0.60753 0.61434 0.63751 0.64636 0.65015 0.65781 0.66079 0.66825 0.67739 0.68927 0.69619 0.70816 0.71860 0.73152 0.74006 0.76848 0.79016 0.80118 0.81307 0.82607 0.86531 0.87962 0.88269 0.90454 0.91569 0.92672 0.94140 0.95196 0.96321 0.97247 0.98840 1.00840 1.03294 1.05661 1.06203 1.08035 1.08762 1.09761 1.11630 1.14016 1.15808 1.19508 1.22422 1.25001 1.26491 1.30387 1.32548 1.34335 1.36552 1.40194 1.42309 1.46649 1.50681 1.55176 1.59830 1.73303 1.76769 5.88405 5.88726 5.90330 8.63769 22.20374 22.27962 22.47647 22.51630 22.53018 22.53716 22.54713 22.58652 22.60609 22.65523 22.65695 22.66492 22.72283 22.75176 31.31620 31.34511 31.44767 31.51837 41.43833 41.44200 41.53314 41.55861 217.50970</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">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   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">0.74385 1.22401 0.97435 1.01207 1.08543 0.93098 1.80279 1.79748 1.78652 0.22776 0.22831 0.22907 0.91895 0.84953 0.71169 0.97146 0.89212 0.64693 1.13277 0.85880 0.99333 0.93340 0.98953 1.24896 1.04597 0.23759 0.37767 0.36260 1.13272 0.85888 0.98267 0.94432 0.95885 1.25508 1.08337 0.21930 0.41274 0.40893 1.13277 0.85882 0.99168 0.92913 1.37360 0.86925 1.04167 0.45358 0.18407 0.37279 1.13277 0.85881 0.99213 0.92987 1.04441 1.19591 1.04395 0.27554 0.35765 0.37067 1.15916 0.83099 0.83071 0.76801 0.92830 1.02641 1.13679 0.09403 0.21221 0.43703 1.15985 0.83010 0.89598 0.79321 0.86900 1.12832 0.87978 -0.03791 0.24369 0.27351 1.15965 0.83049 0.89109 0.65147 0.93844 0.99706 0.97597 0.04143 0.17723 0.31167 1.15965 0.83048 0.89348 0.64516 0.99008 0.95502 0.96699 0.15068 0.07833 0.31298 1.17438 0.81398 0.77139 0.31329 0.85439 0.93666 0.78420 -0.05075 -0.08026 0.17497 1.17428 0.81397 0.75600 0.37148 0.93970 0.77041 0.89004 -0.14658 -0.06476 0.23751 1.17436 0.81389 0.75473 0.46610 0.89718 0.91083 0.79426 -0.14904 -0.16409 0.18112 1.17432 0.81409 0.75168 0.55520 0.96277 0.89384 0.77767 0.08419 0.03747 0.23239 1.17438 0.81401 0.76754 0.34945 0.88672 0.88950 0.78708 -0.04939 -0.03124 0.22795 1.17436 0.81397 0.75594 0.61472 0.95896 0.93690 0.72592 0.16193 0.16730 0.18526 1.17434 0.81400 0.76441 0.36396 0.81386 0.91628 0.86001 -0.12177 -0.26026 0.22721 1.17441 0.81399 0.75805 0.57836 0.90987 0.97336 0.72256 0.08356 0.14728 0.20632 1.17438 0.81402 0.75219 0.57131 0.90490 0.93853 0.76809 0.02222 0.18025 0.23294 1.17439 0.81401 0.75490 0.55340 0.94447 0.90208 0.76060 0.15525 0.06931 0.22263 1.17438 0.81406 0.72277 0.86632 0.99141 0.85879 0.76302 0.35145 0.11209 0.13494 1.17441 0.81412 0.75573 0.52703 0.92990 0.91124 0.76457 0.13565 -0.00846 0.23208 1.17442 0.81413 0.75568 0.52816 0.90588 0.93769 0.76126 -0.03706 0.15608 0.22871 1.17444 0.81415 0.75880 0.53032 0.92671 0.91719 0.75123 0.09287 0.04402 0.21641 0.50717 0.19799 0.49587 0.16703 0.50471 0.20093 0.46185 0.15384 0.51646 0.23790 0.51332 0.23089 0.50934 0.19145 0.50739 0.19968 0.51504 0.24997 0.51511 0.25040 0.51483 0.24766</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.033278 -0.180632 -0.256856 -0.207359 -0.201720 -0.423642 -0.035525 0.025506 0.017159 0.307751 0.257947 0.320659 -0.283620 0.183989 -0.495252 0.447943 -0.367767 -0.358821 -0.351056 -0.789233 -0.236284 -0.224941 -0.226130 0.294845 0.337100 0.294360 0.384309 0.245634 0.255793 0.299212 0.292927 0.234986 0.234492 0.237503</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">-3.32763597e+00 7.49658988e-01 6.09418492e-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">-8.4580 1.9054 1.5490</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.8073</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.7052 -151.2408 -140.7356</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.4397 -2.3303 -1.5085</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4780 -2.0135 8.4916 -7.4397 -2.3303 -1.5085</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-339.2226 133.4792 20.4410 -74.7006 -18.0202 4.2380 45.5179 14.1865 18.9823 12.6228</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11592.3934 -3306.2314 -298.6170 -701.5938 64.5684 -236.5833 -73.4584 -76.0133 -86.6651 -2527.7307 -1951.1087 -558.7091 -9.0874 -74.0705 -14.9675</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">-1518.4765849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.132E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.363E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.8162611,-1.497024,6.3132851,-5.5312689,-1.7324936,-1.1215246</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11Cl1N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.327636 0.749659 0.6094185</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.3797186"
                        y3="-3.02868292"
                        z3="-1.25822094">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020108 0.000026002 0.000075181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031831 -0.000007838 0.000002506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000047303 -0.000026776 0.000027399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016464 -0.000030505 -0.000002869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002924 0.000015492 -0.000011149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000055869 0.000065896 0.000007686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000055163 -0.000123804 -0.000004510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019903 0.000075125 -0.000020844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000050020 -0.000005545 0.000024785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018464 0.000077277 0.000011435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000065409 -0.000005113 0.000001488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000067565 0.000015868 -0.000028393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015076 -0.000091966 0.000005411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000038104 0.000060105 0.000072349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000061328 -0.000007470 -0.000003794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000028298 -0.000009363 -0.000003439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000064164 0.000000827 -0.000006280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000032772 0.000038283 -0.000004102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018583 -0.000015894 0.000014171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000022324 -0.000036164 -0.000065200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000045745 0.000012210 0.000015143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000018704 -0.000027155 -0.000019547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000042006 -0.000013260 0.000003726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001311 0.000002712 -0.000002387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002062 0.000002497 -0.000000070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013064 -0.000017035 0.000005289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005554 0.000000998 -0.000047333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013963 0.000009302 0.000007024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000018692 -0.000004633 -0.000008712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007072 0.000019813 -0.000039610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005687 0.000018304 -0.000017761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000015084 0.000007038 0.000005421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001880 -0.000015498 0.000003794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000015202 -0.000009728 0.000003192</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.46319433"
                        y3="-3.05217359"
                        z3="0.29778998"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.18664495"
                        y3="-3.03868182"
                        z3="0.24543948"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.03204111"
                        y3="3.00274914"
                        z3="-0.20896887"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.05992046"
                        y3="0.96488868"
                        z3="-0.0824021"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.10614812"
                        y3="-0.78343452"
                        z3="0.12278827"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.24017999"
                        y3="-0.00189898"
                        z3="0.099357"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.34687165"
                        y3="-2.41938254"
                        z3="0.2213599"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.00695109"
                        y3="1.71222024"
                        z3="-0.11996428"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.13824345"
                        y3="-0.18247516"
                        z3="0.06383693"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.35466143"
                        y3="-0.95894107"
                        z3="0.10477944"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.62446795"
                        y3="0.26451209"
                        z3="0.12468396"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.26025414"
                        y3="1.24059438"
                        z3="-0.03916372"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42415323"
                        y3="-0.60400142"
                        z3="0.19899083"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61999752"
                        y3="-0.33579287"
                        z3="0.04505168"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.68560564"
                        y3="1.05817434"
                        z3="-0.05678401"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.50819657"
                        y3="1.85584293"
                        z3="-0.10078009"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.89367889"
                        y3="-0.27101954"
                        z3="-0.23417812"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.52305798"
                        y3="1.65945884"
                        z3="0.39757456"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.58752927"
                        y3="-2.08919829"
                        z3="0.39492261"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.02780744"
                        y3="0.56467427"
                        z3="-0.31376308"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.6576295"
                        y3="2.48873599"
                        z3="0.32192372"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.91705747"
                        y3="1.94550484"
                        z3="-0.03301935"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.33770087"
                        y3="1.82199334"
                        z3="-0.07687206"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.52962945"
                        y3="-0.94069744"
                        z3="0.07999424"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.60626486"
                        y3="2.94129274"
                        z3="-0.18484065"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.0902234"
                        y3="-1.82555674"
                        z3="0.12487696"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.99651704"
                        y3="-1.33090668"
                        z3="-0.49081029"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.54866524"
                        y3="2.07141667"
                        z3="0.67622439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.58589943"
                        y3="-2.35917882"
                        z3="0.75701743"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.82491258"
                        y3="-2.52820337"
                        z3="1.05754432"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.99496433"
                        y3="0.13948632"
                        z3="-0.60234538"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.56591332"
                        y3="3.55738281"
                        z3="0.54425509"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.79975374"
                        y3="2.59159814"
                        z3="-0.08969787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.6271999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34ClO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000038003</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11ClN4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.37972"
                        y3="-3.02868"
                        z3="-1.25822"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.46319"
                        y3="-3.05217"
                        z3="0.29779"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.18664"
                        y3="-3.03868"
                        z3="0.24544"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.03204"
                        y3="3.00275"
                        z3="-0.20897"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.05992"
                        y3="0.96489"
                        z3="-0.0824"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.10615"
                        y3="-0.78344"
                        z3="0.12279"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.24018"
                        y3="-0.0019"
                        z3="0.09936"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.34687"
                        y3="-2.41938"
                        z3="0.22136"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.00695"
                        y3="1.71222"
                        z3="-0.11996"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.13824"
                        y3="-0.18248"
                        z3="0.06384"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.35466"
                        y3="-0.95894"
                        z3="0.10478"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.62447"
                        y3="0.26451"
                        z3="0.12468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.26025"
                        y3="1.24059"
                        z3="-0.03916"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.42415"
                        y3="-0.6040"
                        z3="0.19899"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6200"
                        y3="-0.33579"
                        z3="0.04505"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.68561"
                        y3="1.05817"
                        z3="-0.05678"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5082"
                        y3="1.85584"
                        z3="-0.10078"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.89368"
                        y3="-0.27102"
                        z3="-0.23418"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.52306"
                        y3="1.65946"
                        z3="0.39758"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.58753"
                        y3="-2.0892"
                        z3="0.39492"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.02781"
                        y3="0.56467"
                        z3="-0.31376"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.65763"
                        y3="2.48874"
                        z3="0.32192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.91706"
                        y3="1.94551"
                        z3="-0.03302"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3377"
                        y3="1.82199"
                        z3="-0.07687"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.52963"
                        y3="-0.9407"
                        z3="0.07999"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.60627"
                        y3="2.94129"
                        z3="-0.18484"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.09022"
                        y3="-1.82556"
                        z3="0.12488"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.99652"
                        y3="-1.33091"
                        z3="-0.49081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.54867"
                        y3="2.07142"
                        z3="0.67622"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5859"
                        y3="-2.35918"
                        z3="0.75702"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.82491"
                        y3="-2.5282"
                        z3="1.05754"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.99496"
                        y3="0.13949"
                        z3="-0.60235"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.56591"
                        y3="3.55738"
                        z3="0.54426"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.79975"
                        y3="2.5916"
                        z3="-0.0897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 11 Cl 1 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.6271999999998</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/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34ClO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/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-30332.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=000038003-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000038003</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000152 0.000041 0.057134 0.017860</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.050934e-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">1900.5029285392</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.379719"
                                 y3="-3.028683"
                                 z3="-1.258221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.463194"
                                 y3="-3.052174"
                                 z3="0.29779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.186645"
                                 y3="-3.038682"
                                 z3="0.245439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.032041"
                                 y3="3.002749"
                                 z3="-0.208969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.05992"
                                 y3="0.964889"
                                 z3="-0.082402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.106148"
                                 y3="-0.783435"
                                 z3="0.122788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.24018"
                                 y3="-0.001899"
                                 z3="0.099357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.346872"
                                 y3="-2.419383"
                                 z3="0.22136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.006951"
                                 y3="1.71222"
                                 z3="-0.119964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.138243"
                                 y3="-0.182475"
                                 z3="0.063837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.354661"
                                 y3="-0.958941"
                                 z3="0.104779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.624468"
                                 y3="0.264512"
                                 z3="0.124684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.260254"
                                 y3="1.240594"
                                 z3="-0.039164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.424153"
                                 y3="-0.604001"
                                 z3="0.198991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.619998"
                                 y3="-0.335793"
                                 z3="0.045052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.685606"
                                 y3="1.058174"
                                 z3="-0.056784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.508197"
                                 y3="1.855843"
                                 z3="-0.10078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.893679"
                                 y3="-0.27102"
                                 z3="-0.234178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.523058"
                                 y3="1.659459"
                                 z3="0.397575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.587529"
                                 y3="-2.089198"
                                 z3="0.394923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.027807"
                                 y3="0.564674"
                                 z3="-0.313763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.657629"
                                 y3="2.488736"
                                 z3="0.321924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.917057"
                                 y3="1.945505"
                                 z3="-0.033019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.337701"
                                 y3="1.821993"
                                 z3="-0.076872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.529629"
                                 y3="-0.940697"
                                 z3="0.079994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.606265"
                                 y3="2.941293"
                                 z3="-0.184841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.090223"
                                 y3="-1.825557"
                                 z3="0.124877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.996517"
                                 y3="-1.330907"
                                 z3="-0.49081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.548665"
                                 y3="2.071417"
                                 z3="0.676224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.585899"
                                 y3="-2.359179"
                                 z3="0.757017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.824913"
                                 y3="-2.528203"
                                 z3="1.057544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.994964"
                                 y3="0.139486"
                                 z3="-0.602345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.565913"
                                 y3="3.557383"
                                 z3="0.544255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.799754"
                                 y3="2.591598"
                                 z3="-0.089698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 Cl 1 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.6271999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34ClO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.046599 0.000000 3.870406 2.277191 0.000000 9.613183 6.275363 7.175824 0.000000 9.410562 4.798367 6.315447 2.285919 0.000000 3.481013 4.232966 2.602402 6.391106 6.412420 0.000000 3.507562 5.609392 3.890099 6.961590 7.366083 1.377453 0.000000 4.990097 1.285473 1.315385 6.065874 5.033120 2.950144 4.327361 0.000000 8.850688 5.025650 6.107318 1.293838 1.291766 5.694823 6.481740 4.925715 0.000000 4.714318 3.700717 2.862384 5.038029 5.055763 1.383162 2.385533 2.547421 4.311676 0.000000 5.343777 2.376494 2.389429 4.791846 4.179127 2.467125 3.720059 1.465108 3.770975 1.443693 0.000000 3.782454 7.827217 5.837164 9.085396 9.711889 3.671072 2.399259 6.547483 8.755404 4.784027 6.103050 0.000000 5.741274 4.836770 4.289361 4.166581 4.807773 2.447443 2.795558 3.826754 3.777128 1.431999 2.460976 4.983983 0.000000 2.829227 6.376846 4.355191 8.292762 8.632502 2.326188 1.332008 5.104781 7.790245 3.589793 4.792903 1.483439 4.127239 0.000000 6.704236 2.732616 3.642385 3.633766 2.767894 3.753743 4.871936 2.448118 2.478957 2.486557 1.411722 7.269731 2.839098 6.052057 0.000000 7.411749 4.131604 4.808365 2.370110 2.376284 4.219143 5.040982 3.736707 1.475710 2.835986 2.422038 7.355271 2.432266 6.336987 1.399221 0.000000 7.006425 5.015925 5.081608 2.774326 3.661813 3.721635 4.188268 4.290380 2.502952 2.461425 2.826453 6.339775 1.392727 5.519853 2.461836 1.422850 0.000000 3.869543 8.823556 6.697785 10.451704 11.024148 4.828089 3.678550 7.566278 10.097958 6.039928 7.288797 1.423542 6.339866 2.529243 8.518501 8.683453 7.702539 0.000000 5.101721 8.427168 6.654095 8.681131 9.620097 4.209336 2.839115 7.150111 8.545858 5.023129 6.441221 1.425002 4.821438 2.523941 7.424860 7.247953 6.054995 2.450401 0.000000 1.912773 6.127643 3.894644 9.184250 9.183336 2.817149 2.501904 4.948481 8.508350 4.198403 5.078081 2.586160 5.106993 1.506948 6.459894 7.032938 6.463396 3.003309 3.863632 0.000000 5.206992 10.175200 8.083638 11.325874 12.096563 6.088844 4.838703 8.906526 11.095959 7.214782 8.530085 2.461376 7.324487 3.822962 9.696377 9.729336 8.635731 1.411015 2.824593 4.402361 0.000000 6.174759 9.831075 8.044485 9.717806 10.832887 5.609165 4.234590 8.553524 9.705789 6.387027 7.817022 2.460386 6.058843 3.816877 8.750642 8.473458 7.206129 2.825106 1.407364 5.024751 2.446119 0.000000 6.225466 10.633689 8.682295 11.001430 12.017155 6.421686 5.067848 9.349304 10.926845 7.369867 8.767902 2.847204 7.211847 4.330611 9.806418 9.643602 8.426004 2.449643 2.449176 5.248592 1.413427 1.416772 0.000000 5.684102 5.802291 4.944770 4.842361 5.786056 2.650495 2.418129 4.702657 4.670739 2.162998 3.440163 4.262060 1.091124 3.686378 3.929934 3.433991 2.170892 5.636735 3.893196 4.906830 6.492816 5.055384 6.256131 0.000000 7.340953 2.375511 3.950247 3.985810 2.449372 4.638641 5.845717 2.640251 2.702922 3.475149 2.175186 8.242804 3.932053 6.962945 1.092959 2.174067 3.455359 9.452296 8.468024 7.216105 10.671487 9.809447 10.838643 5.022880 0.000000 7.851929 6.073624 6.161214 2.426674 3.980502 4.617945 4.851627 5.382298 2.697800 3.460470 3.919057 6.788446 2.173786 6.166161 3.437993 2.174284 1.093108 8.159078 6.288951 7.253790 8.956123 7.295600 8.582637 2.531970 4.340428 0.000000 2.932962 3.763145 1.765389 7.047097 6.756760 1.042246 2.156103 2.510253 6.209428 2.052455 2.594009 4.106005 3.354397 2.635322 3.998938 4.754555 4.511697 5.061491 4.899394 2.525662 6.415646 6.285949 6.942466 3.678103 4.704043 5.485420 0.000000 3.212319 8.668988 6.456783 10.928494 11.299658 4.959026 4.027981 7.457703 10.462673 6.265924 7.384640 2.192422 6.779660 2.760666 8.690324 9.015284 8.162612 1.095352 3.450014 2.676332 2.165209 3.919828 3.433925 6.210153 9.551206 8.726259 4.969454 0.000000 5.457256 7.908024 6.344386 7.688826 8.712500 3.797678 2.518640 6.658864 7.605937 4.364440 5.792428 2.174041 3.963573 2.720499 6.651725 6.358467 5.120748 3.437286 1.093982 4.170295 3.918517 2.178856 3.444553 2.993405 7.715605 5.298247 4.640509 4.350834 0.000000 2.442190 7.097946 4.847743 10.195700 10.236986 3.872194 3.389939 5.957208 9.548951 5.247481 6.138105 2.699090 6.089127 2.177544 7.518373 8.075603 7.459238 2.655779 4.035170 1.095785 3.957070 4.983993 4.958705 5.794153 8.266332 8.205181 3.592228 2.145754 4.551106 0.000000 2.433322 5.368039 3.160630 8.900186 8.698952 2.621476 2.764461 4.256153 8.126628 3.907709 4.564995 3.450780 4.992480 2.190606 5.956413 6.668557 6.271955 4.022530 4.566812 1.101533 5.395432 5.808192 6.160279 4.988788 6.622385 7.148024 2.091107 3.726928 4.671801 1.794424 0.000000 5.636307 10.971327 8.818062 12.369392 13.091281 6.988089 5.799130 9.720916 12.114130 8.166793 9.440448 3.450282 8.347349 4.699705 10.645301 10.733881 9.669929 2.172432 3.919731 5.038557 1.095197 3.440405 2.178926 7.541547 11.595198 10.010396 7.215656 2.483603 5.013648 4.439923 6.049894 0.000000 7.169702 10.402574 8.757242 9.643427 10.955458 6.237775 4.891515 9.143992 9.771670 6.837743 8.275546 3.450414 6.296992 4.692916 9.078280 8.642619 7.304406 3.920467 2.170525 5.984996 3.439424 1.095376 2.181052 5.238588 10.157615 7.235419 7.013111 5.015193 2.508944 6.000950 6.694095 4.347068 0.000000 7.244979 11.718806 9.777266 11.839537 12.962155 7.499357 6.137657 10.433957 11.839447 8.410164 9.820767 3.942554 8.172606 5.425963 10.824001 10.596945 9.336991 3.442176 3.441374 6.315659 2.180488 2.183738 1.095355 7.178838 11.868480 9.412998 8.035864 4.335735 4.350745 5.962884 7.230323 2.512721 2.514892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11ClN4O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.449157"
                                 y3="2.789032"
                                 z3="1.004783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.412362"
                                 y3="2.969364"
                                 z3="-0.468794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.137729"
                                 y3="2.863618"
                                 z3="-0.447365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.219589"
                                 y3="-2.976533"
                                 z3="0.403223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.165013"
                                 y3="-0.907807"
                                 z3="0.175245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.063379"
                                 y3="0.566737"
                                 z3="-0.21461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.164663"
                                 y3="-0.258997"
                                 z3="-0.162513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.321816"
                                 y3="2.295731"
                                 z3="-0.372002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.143083"
                                 y3="-1.695234"
                                 z3="0.240628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.203473"
                                 y3="0.022627"
                                 z3="-0.10431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.387554"
                                 y3="0.845765"
                                 z3="-0.172456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.535306"
                                 y3="-0.625917"
                                 z3="-0.20574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.38201"
                                 y3="-1.386045"
                                 z3="0.081139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.370542"
                                 y3="0.286492"
                                 z3="-0.312652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.676228"
                                 y3="0.28044"
                                 z3="-0.059829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.797244"
                                 y3="-1.101625"
                                 z3="0.12202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.652954"
                                 y3="-1.944111"
                                 z3="0.194962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.831052"
                                 y3="-0.12461"
                                 z3="0.104433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.372402"
                                 y3="-2.028539"
                                 z3="-0.397423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.591443"
                                 y3="1.750181"
                                 z3="-0.594981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.931123"
                                 y3="-1.001215"
                                 z3="0.215666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.473115"
                                 y3="-2.898983"
                                 z3="-0.290488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.759339"
                                 y3="-2.389807"
                                 z3="0.01547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.483568"
                                 y3="-2.002484"
                                 z3="0.139042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.560754"
                                 y3="0.919943"
                                 z3="-0.116487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.794043"
                                 y3="-3.01806"
                                 z3="0.341971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.090142"
                                 y3="1.606844"
                                 z3="-0.275741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.981387"
                                 y3="0.942802"
                                 z3="0.29892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.377553"
                                 y3="-2.414397"
                                 z3="-0.638641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.594031"
                                 y3="1.957367"
                                 z3="-0.985666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.836807"
                                 y3="2.182737"
                                 z3="-1.270847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.919446"
                                 y3="-0.601299"
                                 z3="0.466148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.334088"
                                 y3="-3.97367"
                                 z3="-0.45039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.615622"
                                 y3="-3.068048"
                                 z3="0.096544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 Cl 1 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.6271999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34ClO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3872352 0.1128456 0.0893383</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= 13530 NPrTT= 69893 LenC2= 10885 LenP2D= 34184.</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= 260 RedAO= T EigKep= 3.28D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34.</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">-1517.90425975291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1517.99495883911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090699086200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1510.82579409887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.169164740235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1517.86507516999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.039281071115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1517.92794794272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062872772729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.42604509964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.498097156918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.36756222703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058482872602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.31405769111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053504535928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47092672094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156869029832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47529385260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004367131659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47648762638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001193773786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47659134960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103723212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47660523643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013886837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47661130441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006067982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658258839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028716024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658026756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002320834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658323177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002964213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658317442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658347078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658349834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658350119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658350187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658350201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.47658350200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1518.47658350</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.512463962447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.364669794766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.433226320278e+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=584754557.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      225482 IEndB=      225482 NGot=  4160749568 MDV=  3584884672</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3584884672 LenY=  3584816631</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=  33930 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 4160748964 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=584539449.</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= 33930 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.69D+03 3.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.47D+03 9.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.45D+00 1.83D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 3.11D-03 6.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.03D-06 7.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.83D-11 1.13D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.62D-14 2.63D-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 530 with 105 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 282.60 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">494.032 11.644 260.858 -2.105 -2.574 92.914</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1083.875 33.710 643.747 -7.176 -18.169 155.828</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">PT2295.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 13:50:32 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-100.71345 -18.82207 -18.82145 -18.80734 -18.80708 -14.23329 -14.21924 -14.10430 -14.07695 -10.01883 -10.00771 -9.99354 -9.99252 -9.99155 -9.96815 -9.96358 -9.95460 -9.94995 -9.93530 -9.93286 -9.93185 -9.93128 -9.93093 -9.19172 -7.01795 -7.00371 -7.00352 -1.12882 -1.11648 -0.98897 -0.97122 -0.96135 -0.86691 -0.83199 -0.80041 -0.79027 -0.77878 -0.74683 -0.71736 -0.70130 -0.68061 -0.67356 -0.65476 -0.62123 -0.58807 -0.57310 -0.56935 -0.54977 -0.52972 -0.51017 -0.49797 -0.49128 -0.48785 -0.48519 -0.47908 -0.47683 -0.45447 -0.44429 -0.43902 -0.43449 -0.43354 -0.42867 -0.41842 -0.41009 -0.40229 -0.39827 -0.39217 -0.36947 -0.36611 -0.35273 -0.33598 -0.32683 -0.30864 -0.29755 -0.29113 -0.28661 -0.28115 -0.27863 -0.27382 -0.26988 -0.26443 -0.26247 -0.25524 -0.25182 -0.24596 -0.22227</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.16028 -0.14834 -0.11792 -0.07463 -0.06496 -0.06042 -0.05206 -0.00858 0.02360 0.04287 0.05888 0.06445 0.06825 0.07457 0.09194 0.09432 0.10771 0.10986 0.11776 0.12075 0.12264 0.12904 0.13107 0.14011 0.14286 0.15533 0.16112 0.16417 0.17607 0.18620 0.19068 0.19731 0.20958 0.21874 0.22286 0.22839 0.23568 0.24336 0.25122 0.25998 0.26176 0.26828 0.27993 0.28475 0.28801 0.29176 0.30105 0.30378 0.30534 0.31506 0.32234 0.33474 0.33627 0.33999 0.34814 0.35081 0.35633 0.35702 0.36273 0.36718 0.36840 0.37249 0.38089 0.38525 0.38982 0.39928 0.40342 0.41099 0.41915 0.42574 0.44128 0.45097 0.46071 0.46798 0.47553 0.48186 0.49315 0.51023 0.52097 0.53047 0.53552 0.54440 0.55105 0.56175 0.57027 0.58058 0.58432 0.59087 0.59684 0.60161 0.60752 0.61434 0.63754 0.64639 0.65017 0.65781 0.66078 0.66825 0.67738 0.68926 0.69619 0.70816 0.71859 0.73153 0.74005 0.76848 0.79016 0.80118 0.81308 0.82607 0.86529 0.87961 0.88269 0.90454 0.91568 0.92672 0.94139 0.95196 0.96320 0.97245 0.98839 1.00841 1.03295 1.05659 1.06201 1.08034 1.08761 1.09760 1.11628 1.14016 1.15807 1.19508 1.22424 1.25001 1.26489 1.30386 1.32546 1.34335 1.36550 1.40194 1.42308 1.46648 1.50682 1.55177 1.59830 1.73305 1.76769 5.88407 5.88727 5.90329 8.63770 22.20374 22.27961 22.47647 22.51629 22.53017 22.53716 22.54712 22.58651 22.60609 22.65522 22.65694 22.66491 22.72282 22.75175 31.31620 31.34511 31.44766 31.51836 41.43833 41.44200 41.53314 41.55861 217.50971</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.033316 -0.180628 -0.256859 -0.207357 -0.201714 -0.423622 -0.035502 0.025542 0.017148 0.307562 0.257910 0.320619 -0.283514 0.184060 -0.495221 0.447953 -0.367692 -0.358841 -0.351020 -0.789291 -0.236252 -0.224967 -0.226122 0.294822 0.337098 0.294331 0.384311 0.245676 0.255780 0.299202 0.292925 0.234970 0.234504 0.237502</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O O O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.033316 -0.180628 -0.256859 -0.207357 -0.201714 -0.039311 -0.035502 0.025542 0.017148 0.307562 0.257910 0.320619 0.011308 0.184060 -0.158123 0.447953 -0.073362 -0.113165 -0.095240 -0.197164 -0.001282 0.009537 0.011380</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.28382663e+00 -9.21493095e-01 -6.11960547e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.94031920e+02 1.16438183e+01 2.60857757e+02 -2.10502923e+00 -2.57399626e+00 9.29135163e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.6896 -0.0008 -0.0008 0.0015 3.5308 5.2253 18.3668 33.1788 40.9488</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">17.8198 33.1635 40.9440 42.9670 51.4906 58.8436 75.6509 90.0044 127.9891 153.8763 161.6330 168.8709 193.8826 230.6765 284.4321 304.6412 323.2350 347.5543 366.5422 385.4073 401.5886 409.1725 437.1236 453.5642 495.2919 515.7336 517.9672 551.3086 603.1093 615.0851 616.6805 650.6175 653.1071 678.2412 692.8133 696.6292 707.2022 725.7319 754.8191 757.7773 784.0622 815.2259 840.2545 849.0190 862.5641 889.2896 929.5982 936.0236 964.3611 980.6083 988.2321 1001.9825 1003.6269 1009.9191 1032.9030 1050.9888 1085.6470 1101.8747 1106.8200 1130.2647 1138.5894 1169.6891 1176.2187 1195.2325 1211.4184 1232.0794 1248.4578 1298.6601 1310.3521 1323.7466 1344.2465 1362.9401 1382.8945 1390.3552 1434.2619 1444.9255 1471.1255 1482.5101 1488.7971 1516.7880 1522.7456 1582.4778 1586.8206 1609.7277 1620.4322 3060.5623 3131.8169 3138.8595 3150.8714 3157.0644 3163.0531 3173.6786 3180.4418 3188.9509 3202.0533 3203.6931</array>
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               <property>
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                        z3="-0.039164"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.424153"
                        y3="-0.604001"
                        z3="0.198991"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.619998"
                        y3="-0.335793"
                        z3="0.045052"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.685606"
                        y3="1.058174"
                        z3="-0.056784"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.508197"
                        y3="1.855843"
                        z3="-0.10078"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.893679"
                        y3="-0.27102"
                        z3="-0.234178"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.523058"
                        y3="1.659459"
                        z3="0.397575"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.587529"
                        y3="-2.089198"
                        z3="0.394923"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.027807"
                        y3="0.564674"
                        z3="-0.313763"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.657629"
                        y3="2.488736"
                        z3="0.321924"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.917057"
                        y3="1.945505"
                        z3="-0.033019"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.337701"
                        y3="1.821993"
                        z3="-0.076872"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.529629"
                        y3="-0.940697"
                        z3="0.079994"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.606265"
                        y3="2.941293"
                        z3="-0.184841"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.090223"
                        y3="-1.825557"
                        z3="0.124877"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.996517"
                        y3="-1.330907"
                        z3="-0.49081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.548665"
                        y3="2.071417"
                        z3="0.676224"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.585899"
                        y3="-2.359179"
                        z3="0.757017"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.824913"
                        y3="-2.528203"
                        z3="1.057544"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.994964"
                        y3="0.139486"
                        z3="-0.602345"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.565913"
                        y3="3.557383"
                        z3="0.544255"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.799754"
                        y3="2.591598"
                        z3="-0.089698"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.6271999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34ClO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
