<?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-KIMIK2156</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005556</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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="-1.0459"
                        y3="4.6011"
                        z3="0.2014"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.0166"
                        y3="-1.7941"
                        z3="-2.0306"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.2143"
                        y3="-0.3523"
                        z3="0.0508"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.2371"
                        y3="-1.5306"
                        z3="1.4366"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.0603"
                        y3="-2.2986"
                        z3="0.6435"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.8454"
                        y3="-1.7758"
                        z3="-0.3552"/>
                  <atom elementType="C" id="a7" x3="1.3824" y3="0.7887" z3="0.0240"/>
                  <atom elementType="C" id="a8" x3="0.0478" y3="0.7459" z3="0.4734"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1046"
                        y3="-1.4306"
                        z3="0.8996"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6936"
                        y3="-0.5263"
                        z3="0.7680"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1042"
                        y3="-1.4922"
                        z3="1.9870"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3465"
                        y3="-0.6049"
                        z3="-0.6797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9244"
                        y3="2.0017"
                        z3="-0.4313"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0756"
                        y3="-0.6775"
                        z3="0.2227"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.6868"
                        y3="1.9429"
                        z3="0.5402"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.1705"
                        y3="3.1745"
                        z3="-0.3809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.1265"
                        y3="3.1485"
                        z3="0.1191"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8620"
                        y3="0.2002"
                        z3="-1.8068"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3081"
                        y3="-1.2381"
                        z3="-1.0275"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.1330"
                        y3="-0.2379"
                        z3="1.0112"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.6160"
                        y3="-1.3610"
                        z3="-1.4964"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.4409"
                        y3="-0.3609"
                        z3="0.5423"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.6824"
                        y3="-0.9225"
                        z3="-0.7114"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2632"
                        y3="-2.4056"
                        z3="2.5711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.2242"
                        y3="-0.6575"
                        z3="2.6883"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.9566"
                        y3="2.1305"
                        z3="-0.7231"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7059"
                        y3="1.9590"
                        z3="0.9127"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.6222"
                        y3="4.1087"
                        z3="-0.7056"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.5391"
                        y3="0.9858"
                        z3="-1.4601"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.4546"
                        y3="-0.4427"
                        z3="-2.4691"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.0669"
                        y3="0.6183"
                        z3="-2.4302"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.9614"
                        y3="0.1890"
                        z3="1.9958"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.8214"
                        y3="-1.7965"
                        z3="-2.4710"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.2715"
                        y3="-0.0223"
                        z3="1.1547"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.7009"
                        y3="-1.0189"
                        z3="-1.0761"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 12 Cl 2 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.11469999999974</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/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,23,20,21,16,13,15,11,12,17,14,8,19,7,9,10,1,2,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:35ClClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3s5;s4s8;s4s9;s3s6;s7;s10;s8;s13;s1s15s16;s12;s2s14;s14;s19;s20;s21s22;s11;s11;s13;s15;s16;s18;s18;s18;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-8236.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=000005556.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005556</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 18 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 19 7 9 12 10 11 6 9 12 8 13 10 15 11 14 24 25 18 16 26 19 20 17 27 17 28 29 30 31 21 22 32 23 33 23 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7211 1.7272 1.4123 1.3767 1.3709 1.29 1.4503 1.3737 1.3162 1.3135 1.4089 1.4044 1.5017 1.406 1.4789 1.4934 1.0958 1.0968 1.4779 1.3951 1.0804 1.3897 1.3904 1.3945 1.0852 1.3903 1.0873 1.0935 1.0969 1.0934 1.3948 1.3948 1.0868 1.3949 1.0871 1.3948 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">7 7 9 10 6 5 3 3 8 7 7 10 3 3 5 4 4 8 4 4 4 9 9 24 3 3 6 7 7 16 10 10 19 8 8 17 13 13 17 1 1 15 12 12 12 29 29 30 2 2 14 14 14 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 12 12 11 9 12 8 13 13 10 15 15 5 11 11 8 14 14 9 24 25 24 25 25 6 18 18 16 26 26 19 20 20 17 27 27 17 28 28 15 16 16 29 30 31 30 31 31 14 21 21 22 32 32 23 33 33 23 34 34 22 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">126.6949 128.6988 104.4794 120.2224 107.7858 107.5654 121.8285 118.4637 119.6842 123.7801 118.9608 116.9992 109.7988 122.6757 127.3576 125.9122 115.9716 118.1022 110.3447 108.3251 111.3453 109.1782 111.3734 106.1206 110.262 126.4464 122.7887 120.3846 124.0039 115.2033 121.6114 117.6918 120.6967 120.7791 121.3053 117.9143 120.0924 119.1436 120.7326 120.0387 119.9848 119.9729 111.4404 109.2463 112.9206 106.1397 110.8731 105.8263 121.8171 118.5242 119.6587 119.6428 121.192 119.1597 119.9981 120.9215 119.0804 120.0008 120.0034 119.9954 120.0028 120.0028 119.9944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">9 9 12 12 7 7 12 12 7 7 9 9 11 11 10 10 10 9 6 6 5 5 3 3 13 13 3 3 8 8 7 7 15 15 7 7 10 10 3 3 3 5 5 5 4 4 8 8 3 3 3 6 6 6 7 7 26 26 10 10 20 20 10 10 19 19 8 8 27 27 13 13 28 28 2 2 14 14 14 14 32 32 19 19 33 33 20 20 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">7 7 7 7 9 9 9 9 12 12 12 12 10 10 11 11 11 6 9 9 12 12 8 8 8 8 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 11 11 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 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="90">8 13 8 13 5 11 5 11 6 18 6 18 8 14 9 24 25 12 3 11 3 18 10 15 10 15 16 26 16 26 4 14 4 14 17 27 17 27 4 24 25 4 24 25 19 20 19 20 29 30 31 29 30 31 17 28 17 28 2 21 2 21 22 32 22 32 1 16 1 16 1 15 1 15 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-26.2346 151.9909 158.5101 -23.2645 -179.3854 -3.7791 -3.2082 172.398 179.288 -8.7196 3.2158 175.2082 0.2802 178.8829 -64.472 176.0631 59.7377 -0.0106 2.065 -173.2816 -2.0625 -174.4024 -12.0728 173.9671 169.7229 -4.2372 -175.1855 -2.8781 3.0791 175.3864 45.437 -133.1389 -140.4936 40.9305 2.551 -177.8764 -171.8161 7.7565 65.5031 -175.55 -58.6905 -119.6999 -0.753 116.1065 -88.6436 91.2844 90.0734 -89.9986 89.4574 -153.5781 -36.1096 -99.4857 17.4788 134.9473 -0.141 177.8354 -173.0963 4.8801 -0.0532 179.9317 -179.979 0.0059 -179.9303 -0.79 -0.0016 179.1387 179.6711 0.3635 0.0844 -179.2232 179.1053 -1.5868 1.1615 -179.5305 179.9741 -0.0029 -0.0114 -179.9883 0.0028 179.8074 -179.1551 0.6495 0.0126 -179.9503 179.9899 0.0271 -0.0083 179.9546 -179.8129 0.15</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 14535 NPrTT= 73670 LenC2= 12699 LenP2D= 40209.</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= 270 RedAO= T EigKep= 3.96D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 201</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="99">0.00640 0.01031 0.01327 0.01487 0.01534 0.01690 0.01785 0.01794 0.01833 0.01972 0.02078 0.02085 0.02090 0.02145 0.02155 0.02157 0.02158 0.02160 0.02172 0.02179 0.02183 0.02193 0.02224 0.02254 0.02319 0.02866 0.03127 0.03824 0.07141 0.07318 0.07689 0.08047 0.11100 0.11762 0.14930 0.15545 0.15904 0.15998 0.16000 0.16001 0.16003 0.16023 0.16030 0.16058 0.18577 0.20384 0.21994 0.22141 0.22352 0.22659 0.23749 0.23990 0.24223 0.24719 0.24838 0.24993 0.25013 0.25089 0.25370 0.27374 0.29168 0.30099 0.32208 0.33169 0.33371 0.34029 0.34089 0.34165 0.34392 0.34420 0.34882 0.35017 0.35139 0.35171 0.35197 0.35267 0.35354 0.35398 0.36067 0.36415 0.40686 0.41642 0.42420 0.42851 0.43360 0.44276 0.44843 0.45526 0.45820 0.46158 0.46558 0.46811 0.47293 0.48123 0.49399 0.51398 0.58246 0.62331 0.66970</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.65343304D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00233547 0.00000210 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000135 0.00000099 0.00000099</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">3.43667 3.45897 2.70140 2.66235 2.66564 2.48349 2.82666 2.70357 2.53655 2.55226 2.70153 2.67574 2.84836 2.68430 2.82589 2.84031 2.07815 2.10103 2.82736 2.66021 2.06595 2.67809 2.68806 2.65055 2.06657 2.66235 2.06625 2.08958 2.08091 2.08660 2.66117 2.66219 2.06797 2.66967 2.06682 2.67260 2.06858 2.06928 2.17081 2.27409 1.83751 2.07520 1.86702 1.88586 2.10194 2.08382 2.09742 2.16364 2.06591 2.05356 1.92720 2.11253 2.24164 2.20007 2.02230 2.05701 1.92611 1.88874 1.92968 1.89360 1.92565 1.89910 1.90716 2.20212 2.17266 2.11145 2.08814 2.08340 2.17295 2.06550 2.04443 2.10064 2.08584 2.09666 2.06832 2.10649 2.10829 2.08027 2.08033 2.12259 1.96502 1.88303 1.95043 1.87652 1.88575 1.90092 2.10936 2.03775 2.13461 2.12109 2.05037 2.11167 2.08145 2.09214 2.10950 2.09150 2.09308 2.09860 2.09291 2.08512 2.10508 -0.75111 2.38754 2.43929 -0.70525 -3.09930 0.10188 0.00370 -3.07830 3.10026 -0.09326 0.00042 3.09009 -0.05204 -3.09752 -1.12495 3.08869 1.01038 0.00633 -0.00615 3.07026 -0.00408 -3.09483 0.00909 3.13807 -3.12954 -0.00056 3.14042 -0.02259 -0.00410 3.11607 0.75265 -2.48677 -2.37642 0.66736 0.00094 3.13316 3.13072 -0.02024 1.12786 -3.08874 -1.00983 -1.94242 0.12416 2.20308 -2.34548 0.76882 0.88398 -2.28490 1.43817 -2.77718 -0.68794 -1.76290 0.30494 2.39419 0.00820 3.13565 -3.11203 0.01541 0.05579 3.13749 -3.05881 0.02289 3.14137 -0.01103 -0.02549 3.10529 -3.13605 0.00334 0.01497 -3.12882 3.13153 -0.00787 0.00410 -3.13529 3.08193 -0.04450 -0.00209 -3.12852 0.00746 -3.13647 -3.12295 0.01631 -0.01697 3.13746 3.10931 -0.01945 0.01435 -3.14022 -3.12490 0.00371</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00005 0.00010 -0.00012 -0.00004 -0.00005 -0.00008 -0.00001 -0.00006 -0.00009 -0.00004 0.00006 0.00003 0.00000 0.00004 0.00004 -0.00005 -0.00002 -0.00006 -0.00006 -0.00008 -0.00001 0.00008 -0.00005 -0.00012 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00008 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 -0.00002 0.00003 0.00005 -0.00008 -0.00007 0.00003 -0.00007 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00005 0.00003 -0.00005 0.00002 0.00006 -0.00014 0.00008 0.00006 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00008 0.00006 -0.00014 0.00003 -0.00004 0.00001 0.00016 -0.00012 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00007 -0.00008 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00006 0.00003 0.00007 0.00005 -0.00004 -0.00003 -0.00006 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00006 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00004 0.00002 0.00003 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00032 0.00039 -0.00005 -0.00024 -0.00020 -0.00011 0.00034 0.00016 -0.00011 -0.00019 -0.00005 -0.00006 -0.00005 0.00006 -0.00008 0.00012 -0.00004 -0.00012 -0.00004 0.00003 0.00001 0.00005 -0.00026 -0.00007 -0.00008 -0.00009 -0.00005 -0.00003 -0.00004 -0.00004 -0.00018 0.00013 -0.00004 0.00014 -0.00006 -0.00019 -0.00001 -0.00002 0.00015 -0.00017 0.00003 0.00017 -0.00002 -0.00013 -0.00017 0.00001 0.00016 -0.00011 -0.00001 0.00010 0.00001 -0.00006 0.00003 0.00022 -0.00023 -0.00004 0.00010 -0.00019 -0.00039 0.00014 0.00033 0.00001 0.00010 -0.00023 0.00015 -0.00011 -0.00002 0.00013 -0.00004 0.00001 0.00002 -0.00024 0.00018 0.00006 -0.00012 0.00012 0.00000 -0.00014 -0.00017 0.00031 -0.00011 0.00018 -0.00003 0.00001 0.00001 -0.00006 -0.00008 -0.00007 0.00015 -0.00011 0.00031 -0.00021 -0.00018 0.00020 -0.00002 0.00007 -0.00001 -0.00006 0.00004 0.00005 -0.00010 -0.00114 -0.00080 -0.00154 -0.00120 0.00004 0.00045 0.00036 0.00077 -0.00011 0.00025 -0.00046 -0.00010 -0.00063 -0.00019 0.00077 0.00065 0.00098 -0.00017 -0.00012 -0.00058 0.00040 0.00005 0.00127 0.00052 0.00093 0.00018 -0.00045 -0.00053 -0.00010 -0.00018 -0.00051 -0.00097 0.00024 -0.00022 0.00004 0.00007 -0.00067 -0.00063 -0.00044 -0.00052 -0.00023 0.00005 -0.00003 0.00026 0.00013 -0.00015 0.00051 0.00024 0.00006 0.00012 0.00015 0.00047 0.00053 0.00056 -0.00018 -0.00019 -0.00010 -0.00011 -0.00011 -0.00006 0.00016 0.00022 0.00012 0.00005 -0.00013 -0.00021 -0.00031 -0.00034 -0.00034 -0.00037 0.00038 0.00040 0.00039 0.00041 -0.00007 0.00008 -0.00012 0.00002 -0.00003 0.00017 0.00004 0.00024 -0.00005 0.00005 -0.00020 -0.00010 0.00013 0.00003 -0.00008 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">-0.00009 -0.00004 -0.00035 0.00011 0.00010 0.00001 -0.00034 -0.00020 -0.00004 0.00016 0.00016 0.00011 0.00006 0.00000 0.00021 -0.00035 -0.00003 -0.00005 -0.00011 -0.00023 -0.00003 0.00003 0.00012 -0.00021 0.00002 -0.00001 -0.00002 0.00000 -0.00006 -0.00001 0.00004 -0.00033 0.00004 -0.00028 -0.00002 0.00007 -0.00004 -0.00003 -0.00019 0.00049 -0.00028 -0.00061 0.00009 -0.00014 0.00008 0.00014 -0.00022 -0.00002 -0.00010 0.00012 0.00013 -0.00025 0.00023 0.00023 -0.00015 0.00007 0.00018 0.00040 -0.00017 -0.00008 -0.00062 0.00031 0.00019 0.00047 -0.00063 0.00021 -0.00030 0.00009 0.00039 -0.00026 -0.00014 0.00022 -0.00035 0.00013 -0.00001 -0.00001 0.00003 0.00005 0.00006 -0.00011 0.00003 -0.00034 0.00007 0.00012 -0.00026 0.00040 0.00010 -0.00011 0.00003 0.00007 -0.00045 0.00038 -0.00004 -0.00035 0.00038 0.00000 0.00008 -0.00007 0.00005 0.00004 -0.00010 -0.00028 0.00056 -0.00095 -0.00011 0.00201 0.00030 0.00256 0.00085 -0.00145 -0.00101 -0.00202 -0.00158 0.00064 -0.00124 -0.00082 -0.00107 -0.00160 0.00078 -0.00209 -0.00025 0.00082 0.00035 0.00033 0.00019 -0.00052 -0.00067 -0.00010 -0.00012 0.00074 0.00073 -0.00042 0.00149 -0.00027 0.00163 0.00019 0.00012 0.00005 -0.00002 0.00047 0.00102 0.00099 -0.00156 -0.00101 -0.00104 0.00256 0.00195 0.00083 0.00022 -0.00165 -0.00169 -0.00138 -0.00111 -0.00116 -0.00085 -0.00032 -0.00006 -0.00030 -0.00003 -0.00014 0.00025 0.00047 0.00086 0.00004 -0.00007 -0.00052 -0.00063 0.00046 0.00024 0.00053 0.00031 -0.00039 -0.00017 -0.00066 -0.00043 -0.00017 0.00021 -0.00055 -0.00017 -0.00012 0.00036 0.00000 0.00048 -0.00013 0.00028 -0.00052 -0.00011 0.00046 0.00005 -0.00002 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00023 0.00034 -0.00039 -0.00013 -0.00010 -0.00010 -0.00001 -0.00004 -0.00015 -0.00003 0.00012 0.00005 0.00000 0.00006 0.00013 -0.00023 -0.00007 -0.00017 -0.00016 -0.00020 -0.00002 0.00008 -0.00014 -0.00028 -0.00006 -0.00010 -0.00007 -0.00003 -0.00010 -0.00004 -0.00014 -0.00021 0.00000 -0.00014 -0.00008 -0.00012 -0.00006 -0.00005 -0.00004 0.00032 -0.00024 -0.00044 0.00007 -0.00027 -0.00009 0.00015 -0.00005 -0.00013 -0.00010 0.00022 0.00014 -0.00031 0.00025 0.00045 -0.00038 0.00004 0.00028 0.00022 -0.00056 0.00007 -0.00029 0.00032 0.00029 0.00023 -0.00049 0.00010 -0.00033 0.00022 0.00035 -0.00025 -0.00012 -0.00001 -0.00017 0.00018 -0.00013 0.00011 0.00003 -0.00008 -0.00012 0.00020 -0.00008 -0.00015 0.00003 0.00013 -0.00025 0.00034 0.00002 -0.00018 0.00018 -0.00004 -0.00013 0.00017 -0.00022 -0.00015 0.00036 0.00007 0.00007 -0.00014 0.00010 0.00010 -0.00020 -0.00143 -0.00023 -0.00250 -0.00131 0.00205 0.00076 0.00291 0.00162 -0.00157 -0.00076 -0.00248 -0.00168 0.00001 -0.00143 -0.00005 -0.00042 -0.00062 0.00061 -0.00222 -0.00082 0.00122 0.00041 0.00160 0.00071 0.00040 -0.00049 -0.00055 -0.00064 0.00064 0.00054 -0.00092 0.00052 -0.00004 0.00141 0.00022 0.00019 -0.00061 -0.00065 0.00003 0.00050 0.00076 -0.00151 -0.00104 -0.00078 0.00269 0.00180 0.00135 0.00046 -0.00159 -0.00157 -0.00123 -0.00064 -0.00062 -0.00028 -0.00050 -0.00025 -0.00040 -0.00015 -0.00026 0.00019 0.00063 0.00107 0.00016 -0.00002 -0.00065 -0.00083 0.00015 -0.00010 0.00019 -0.00006 -0.00002 0.00023 -0.00027 -0.00002 -0.00023 0.00029 -0.00067 -0.00015 -0.00015 0.00053 0.00004 0.00072 -0.00018 0.00033 -0.00072 -0.00021 0.00059 0.00007 -0.00010 -0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">3.43690 3.45932 2.70101 2.66222 2.66553 2.48339 2.82666 2.70352 2.53641 2.55223 2.70165 2.67579 2.84836 2.68436 2.82602 2.84008 2.07808 2.10087 2.82721 2.66001 2.06593 2.67816 2.68792 2.65027 2.06651 2.66225 2.06618 2.08955 2.08080 2.08656 2.66104 2.66199 2.06798 2.66953 2.06674 2.67248 2.06852 2.06923 2.17077 2.27440 1.83727 2.07476 1.86709 1.88559 2.10184 2.08397 2.09737 2.16352 2.06581 2.05379 1.92734 2.11222 2.24189 2.20052 2.02192 2.05706 1.92638 1.88896 1.92912 1.89366 1.92536 1.89942 1.90746 2.20235 2.17217 2.11155 2.08782 2.08362 2.17330 2.06525 2.04431 2.10063 2.08567 2.09685 2.06819 2.10660 2.10831 2.08018 2.08021 2.12279 1.96494 1.88288 1.95046 1.87665 1.88550 1.90126 2.10938 2.03757 2.13479 2.12106 2.05024 2.11183 2.08123 2.09199 2.10986 2.09157 2.09315 2.09846 2.09301 2.08522 2.10488 -0.75254 2.38731 2.43679 -0.70655 -3.09725 0.10264 0.00662 -3.07668 3.09869 -0.09402 -0.00207 3.08841 -0.05203 -3.09895 -1.12500 3.08826 1.00976 0.00694 -0.00836 3.06943 -0.00286 -3.09442 0.01070 3.13878 -3.12913 -0.00105 3.13987 -0.02323 -0.00346 3.11661 0.75172 -2.48625 -2.37645 0.66876 0.00117 3.13335 3.13011 -0.02089 1.12790 -3.08825 -1.00907 -1.94392 0.12312 2.20229 -2.34279 0.77062 0.88533 -2.28445 1.43658 -2.77875 -0.68917 -1.76354 0.30432 2.39390 0.00770 3.13540 -3.11243 0.01527 0.05553 3.13768 -3.05819 0.02396 3.14154 -0.01105 -0.02615 3.10445 -3.13590 0.00324 0.01516 -3.12888 3.13151 -0.00764 0.00383 -3.13531 3.08170 -0.04421 -0.00276 -3.12866 0.00731 -3.13594 -3.12291 0.01703 -0.01715 3.13778 3.10859 -0.01966 0.01494 -3.14015 -3.12500 0.00310</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">0.000157 0.000041 0.008894 0.002336</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.352216e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 18 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 19 7 9 12 10 11 6 9 12 8 13 10 15 11 14 24 25 18 16 26 19 20 17 27 17 28 29 30 31 21 22 32 23 33 23 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8186 1.8304 1.4295 1.4089 1.4106 1.3142 1.4958 1.4307 1.3423 1.3506 1.4296 1.4159 1.5073 1.4205 1.4954 1.503 1.0997 1.1118 1.4962 1.4077 1.0933 1.4172 1.4225 1.4026 1.0936 1.4089 1.0934 1.1058 1.1012 1.1042 1.4082 1.4088 1.0943 1.4127 1.0937 1.4143 1.0946 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">7 7 9 10 6 5 3 3 8 7 7 10 3 3 5 4 4 8 4 4 4 9 9 24 3 3 6 7 7 16 10 10 19 8 8 17 13 13 17 1 1 15 12 12 12 29 29 30 2 2 14 14 14 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 12 12 11 9 12 8 13 13 10 15 15 5 11 11 8 14 14 9 24 25 24 25 25 6 18 18 16 26 26 19 20 20 17 27 27 17 28 28 15 16 16 29 30 31 30 31 31 14 21 21 22 32 32 23 33 33 23 34 34 22 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">124.3782 130.2955 105.2817 118.9001 106.9724 108.0519 120.4321 119.3941 120.1735 123.9677 118.3681 117.6605 110.4204 121.039 128.4362 126.0546 115.8694 117.8582 110.3577 108.2169 110.5625 108.4951 110.3319 108.8103 109.2722 126.172 124.4844 120.9772 119.6418 119.3698 124.501 118.3444 117.1372 120.3581 119.5098 120.1299 118.506 120.693 120.7959 119.1904 119.194 121.6154 112.5872 107.8898 111.7513 107.5165 108.0456 108.9146 120.8576 116.7545 122.3043 121.5298 117.4777 120.9895 119.2583 119.8707 120.8652 119.8341 119.9247 120.241 119.915 119.4688 120.6121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 9 12 12 7 7 12 12 7 7 9 9 11 11 10 10 10 9 6 6 5 5 3 3 13 13 3 3 8 8 7 7 15 15 7 7 10 10 3 3 3 5 5 5 4 4 8 8 3 3 3 6 6 6 7 7 26 26 10 10 20 20 10 10 19 19 8 8 27 27 13 13 28 28 2 2 14 14 14 14 32 32 19 19 33 33 20 20 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 7 7 7 9 9 9 9 12 12 12 12 10 10 11 11 11 6 9 9 12 12 8 8 8 8 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 11 11 14 14 14 14 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 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="89">8 13 8 13 5 11 5 11 6 18 6 18 8 14 9 24 25 12 3 11 3 18 10 15 10 15 16 26 16 26 4 14 4 14 17 27 17 27 4 24 25 4 24 25 19 20 19 20 29 30 31 29 30 31 17 28 17 28 2 21 2 21 22 32 22 32 1 16 1 16 1 15 1 15 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-43.0355 136.796 139.7608 -40.4077 -177.5771 5.8372 0.2123 -176.3735 177.6316 -5.3433 0.0238 177.0489 -2.9818 -177.475 -64.4547 176.9688 57.8904 0.3629 -0.3521 175.9128 -0.2338 -177.3205 0.5209 179.7982 -179.3093 -0.0321 179.933 -1.2942 -0.235 178.5378 43.1234 -142.4814 -136.1586 38.2367 0.054 179.5171 179.3773 -1.1596 64.6218 -176.9718 -57.8588 -111.2923 7.1141 126.2272 -134.3859 44.0504 50.6484 -130.9153 82.4008 -159.1207 -39.416 -101.0065 17.472 137.1767 0.4701 179.6592 -178.306 0.8831 3.1966 179.765 -175.257 1.3115 179.9875 -0.6321 -1.4606 177.9199 -179.6824 0.1915 0.8578 -179.2682 179.4232 -0.4508 0.2349 -179.639 176.5815 -2.5497 -0.1197 -179.2509 0.4272 -179.7066 -178.9316 0.9346 -0.9722 179.763 178.1501 -1.1146 0.8222 -179.9215 -179.0435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.0459"
                                 y3="4.6011"
                                 z3="0.2014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.0166"
                                 y3="-1.7941"
                                 z3="-2.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.2143"
                                 y3="-0.3523"
                                 z3="0.0508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.2371"
                                 y3="-1.5306"
                                 z3="1.4366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.0603"
                                 y3="-2.2986"
                                 z3="0.6435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.8454"
                                 y3="-1.7758"
                                 z3="-0.3552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.3824" y3="0.7887" z3="0.0240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.0478" y3="0.7459" z3="0.4734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1046"
                                 y3="-1.4306"
                                 z3="0.8996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.6936"
                                 y3="-0.5263"
                                 z3="0.7680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1042"
                                 y3="-1.4922"
                                 z3="1.9870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.3465"
                                 y3="-0.6049"
                                 z3="-0.6797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9244"
                                 y3="2.0017"
                                 z3="-0.4313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0756"
                                 y3="-0.6775"
                                 z3="0.2227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.6868"
                                 y3="1.9429"
                                 z3="0.5402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.1705"
                                 y3="3.1745"
                                 z3="-0.3809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.1265"
                                 y3="3.1485"
                                 z3="0.1191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.8620"
                                 y3="0.2002"
                                 z3="-1.8068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3081"
                                 y3="-1.2381"
                                 z3="-1.0275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.1330"
                                 y3="-0.2379"
                                 z3="1.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.6160"
                                 y3="-1.3610"
                                 z3="-1.4964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.4409"
                                 y3="-0.3609"
                                 z3="0.5423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.6824"
                                 y3="-0.9225"
                                 z3="-0.7114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.2632"
                                 y3="-2.4056"
                                 z3="2.5711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.2242"
                                 y3="-0.6575"
                                 z3="2.6883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.9566"
                                 y3="2.1305"
                                 z3="-0.7231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.7059"
                                 y3="1.9590"
                                 z3="0.9127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.6222"
                                 y3="4.1087"
                                 z3="-0.7056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.5391"
                                 y3="0.9858"
                                 z3="-1.4601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.4546"
                                 y3="-0.4427"
                                 z3="-2.4691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.0669"
                                 y3="0.6183"
                                 z3="-2.4302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.9614"
                                 y3="0.1890"
                                 z3="1.9958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.8214"
                                 y3="-1.7965"
                                 z3="-2.4710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.2715"
                                 y3="-0.0223"
                                 z3="1.1547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.7009"
                                 y3="-1.0189"
                                 z3="-1.0761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 12 Cl 2 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.11469999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,23,20,21,16,13,15,11,12,17,14,8,19,7,9,10,1,2,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:35ClClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3s5;s4s8;s4s9;s3s6;s7;s10;s8;s13;s1s15s16;s12;s2s14;s14;s19;s20;s21s22;s11;s11;s13;s15;s16;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.773571 0.000000 5.931927 4.104842 0.000000 6.306950 3.563499 3.052572 0.000000 8.041280 4.901678 2.203428 3.477309 0.000000 8.056021 5.142601 2.202652 4.465140 1.373719 0.000000 4.523550 4.080127 1.412323 3.161862 3.567990 3.575867 0.000000 4.016557 3.722172 2.465432 2.488247 4.286382 4.633283 1.408882 0.000000 6.840653 4.296521 1.376672 2.404564 1.316197 2.173493 2.492697 3.024769 0.000000 5.170627 3.089305 3.000089 1.289975 4.153109 4.839974 2.567594 1.501651 2.943637 0.000000 6.703701 4.553026 2.506105 1.450345 2.506312 3.616698 3.022130 2.901044 1.478862 2.377185 0.000000 6.868184 4.719721 1.370881 4.263547 2.168269 1.313472 2.508985 3.746428 2.172161 4.292368 3.595344 0.000000 3.997483 5.061160 2.420285 4.542937 4.575811 4.238577 1.404433 2.432518 3.685709 3.831844 4.327614 2.979670 0.000000 5.378137 2.728670 4.305641 2.362502 5.402084 6.049667 3.761248 2.568608 4.301096 1.493365 3.726610 5.497160 4.858583 0.000000 2.703658 4.547851 3.731466 3.615379 5.660543 5.930540 2.424918 1.406026 4.393357 2.479695 4.135314 4.924119 2.786689 2.982628 0.000000 2.699387 5.673791 3.703269 5.236660 5.880099 5.626830 2.429174 2.808626 4.870233 4.300088 5.233492 4.371284 1.395122 5.073401 2.411395 0.000000 1.721080 5.462855 4.211842 4.862306 6.332581 6.344264 2.802584 2.434830 5.153168 3.774497 5.151676 5.175695 2.413355 4.295113 1.394537 1.390282 0.000000 6.891173 5.275231 2.543786 5.506172 3.590361 2.451937 3.137926 4.477189 3.615600 5.283076 4.986241 1.477931 2.981895 6.335955 5.407124 4.257208 5.320686 0.000000 6.099148 1.727228 4.732808 3.232087 5.721592 6.213427 4.339742 3.426255 4.818993 2.517358 4.560216 5.700562 5.363377 1.389723 3.899366 5.655952 5.031534 6.383271 0.000000 5.331762 4.019136 5.434066 3.199730 6.537481 7.275318 4.734692 3.372622 5.372843 2.468399 4.525408 6.706545 5.716110 1.390351 3.310834 5.665909 4.615473 7.554011 2.416021 0.000000 6.710781 2.688834 6.115857 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2672428 0.2105898 0.1441125</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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>
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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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  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="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.5839 -162.1662 -138.3970</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.5273 -3.7615 1.6293</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4651 -15.1172 8.6521 21.5273 -3.7615 1.6293</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-107.4094 -22.2334 45.9753 -4.3626 53.8503 -14.2366 13.7740 -26.8539 -1.9575 -21.3290</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5200.9759 -3856.7240 -1131.6141 421.7170 -40.8254 208.1045 -101.8414 -2.1121 -76.4055 -1688.0827 -1007.0265 -822.5638 25.6001 -7.0509 17.7241</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="-1.010202"
                                 y3="4.744757"
                                 z3="-0.235092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.147394"
                                 y3="-0.218463"
                                 z3="-2.437262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.260559"
                                 y3="-0.338069"
                                 z3="0.156441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.265356"
                                 y3="-1.330053"
                                 z3="1.61524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.060011"
                                 y3="-2.261791"
                                 z3="1.031881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.791702"
                                 y3="-1.958933"
                                 z3="-0.159636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.471841"
                                 y3="0.850594"
                                 z3="0.064095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.069412"
                                 y3="0.812209"
                                 z3="0.338753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.153393"
                                 y3="-1.285291"
                                 z3="1.19382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.67516"
                                 y3="-0.433378"
                                 z3="0.746234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.086494"
                                 y3="-1.170741"
                                 z3="2.235367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.304745"
                                 y3="-0.806411"
                                 z3="-0.668244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.09281"
                                 y3="2.070203"
                                 z3="-0.299007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.065893"
                                 y3="-0.627312"
                                 z3="0.210188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.671372"
                                 y3="2.020024"
                                 z3="0.237952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.347824"
                                 y3="3.26025"
                                 z3="-0.401302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.032754"
                                 y3="3.215182"
                                 z3="-0.124088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.768487"
                                 y3="-0.181764"
                                 z3="-1.946251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.420343"
                                 y3="-0.524678"
                                 z3="-1.158109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.10061"
                                 y3="-0.968741"
                                 z3="1.124612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.739449"
                                 y3="-0.720537"
                                 z3="-1.610562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.427792"
                                 y3="-1.165877"
                                 z3="0.695234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.750994"
                                 y3="-1.033067"
                                 z3="-0.675197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.226028"
                                 y3="-1.978871"
                                 z3="2.968042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.162561"
                                 y3="-0.193695"
                                 z3="2.760473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.170066"
                                 y3="2.094443"
                                 z3="-0.48377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.746782"
                                 y3="2.010507"
                                 z3="0.436256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.833107"
                                 y3="4.200581"
                                 z3="-0.676671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.468429"
                                 y3="0.65779"
                                 z3="-1.779134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.305153"
                                 y3="-0.95082"
                                 z3="-2.523413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.922653"
                                 y3="0.192907"
                                 z3="-2.549084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.82615"
                                 y3="-1.083709"
                                 z3="2.177702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.96634"
                                 y3="-0.643735"
                                 z3="-2.677724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.204463"
                                 y3="-1.423283"
                                 z3="1.422401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.778621"
                                 y3="-1.182226"
                                 z3="-1.022744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 12 Cl 2 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.11469999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,23,20,21,16,13,15,11,12,17,14,8,19,7,9,10,1,2,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:35ClClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3s5;s4s8;s4s9;s3s6;s7;s10;s8;s13;s1s15s16;s12;s2s14;s14;s19;s20;s21s22;s11;s11;s13;s15;s16;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.431568 0.000000 6.056921 4.284360 0.000000 6.393890 4.293763 3.080969 0.000000 8.201437 5.823436 2.259696 3.502358 0.000000 8.246420 5.710647 2.252000 4.472739 1.430667 0.000000 4.627586 3.776250 1.429519 3.190474 3.625719 3.650378 0.000000 4.118227 3.201431 2.481431 2.516103 4.344374 4.667233 1.429586 0.000000 6.957845 5.021760 1.408854 2.455595 1.342287 2.229281 2.510538 3.077925 0.000000 5.280941 3.225499 2.995895 1.314205 4.168477 4.806327 2.592974 1.507288 2.987776 0.000000 6.744807 5.265981 2.528577 1.495806 2.556079 3.698032 2.991440 2.926379 1.495398 2.421703 0.000000 7.044278 4.826660 1.410594 4.270143 2.251322 1.350599 2.577116 3.755177 2.241031 4.240230 3.672102 0.000000 4.097073 4.506557 2.456694 4.559279 4.633887 4.374882 1.415941 2.466460 3.673083 3.875836 4.235497 3.143251 0.000000 5.492893 2.831923 4.336442 2.389550 5.442572 6.018422 3.836809 2.578425 4.382105 1.503028 3.786054 5.444949 4.983038 0.000000 2.786171 3.520539 3.763438 3.644830 5.734761 5.992429 2.447683 1.420471 4.451751 2.505503 4.154605 4.961797 2.816300 2.992297 0.000000 2.791357 4.740537 3.753939 5.266846 5.956386 5.768086 2.457318 2.859182 4.884188 4.364881 5.162751 4.520899 1.407722 5.209655 2.454375 0.000000 1.818605 4.287554 4.238346 4.872220 6.395209 6.434221 2.809002 2.449273 5.174010 3.805541 5.104515 5.254352 2.420661 4.360063 1.402608 1.408855 0.000000 7.073510 4.940478 2.592218 5.502243 3.701043 2.520092 3.222086 4.460087 3.699506 5.201806 5.065283 1.496176 3.254637 6.236082 5.415806 4.482626 5.413775 0.000000 5.532395 1.830409 4.865563 3.603340 6.152065 6.453181 4.305142 3.197927 5.198958 2.584670 4.922498 5.752910 5.276363 1.417182 3.388715 5.394211 4.555912 6.248229 0.000000 6.233992 4.130970 5.484272 2.899988 6.295541 7.080519 5.034082 3.720000 5.263986 2.512487 4.336637 6.653515 6.183323 1.422458 3.952225 6.324661 5.336310 7.565317 2.422967 0.000000 6.261800 2.766633 6.266472 4.779815 7.455912 7.768980 5.694776 4.544949 6.550503 3.876443 6.187372 7.107461 6.597246 2.474795 4.510075 6.571858 5.607056 7.534724 1.408231 2.819733 0.000000 6.890648 4.633696 6.760888 4.266057 7.575062 8.301797 6.266591 4.925926 6.601125 3.823794 5.725329 7.860052 7.347039 2.470606 4.946693 7.358718 6.259499 8.667463 2.806398 1.408772 2.447210 0.000000 6.897134 4.093211 7.094823 5.045319 8.089232 8.608175 6.543577 5.260176 7.157332 4.358040 6.524308 8.058929 7.523925 2.856276 5.176729 7.463455 6.372843 8.655740 2.433844 2.442788 1.412729 1.414277 0.000000 7.776115 6.160316 3.415785 2.115483 2.681839 4.045424 4.061922 4.005128 2.118708 3.307491 1.099708 4.349518 5.274459 4.502135 5.200450 6.230225 6.174463 5.817557 5.695246 4.810239 6.870443 6.147545 7.063464 0.000000 6.171111 5.687966 2.829739 2.154486 3.296266 4.307608 2.908031 2.841046 2.151216 2.737119 1.111819 4.089067 3.918036 4.137014 3.824522 4.686243 4.622760 5.379985 5.319965 4.631562 6.588870 6.038410 6.890464 1.798324 0.000000 4.955870 5.273152 2.674732 5.285371 4.613685 4.113558 2.175152 3.454667 3.907754 4.763251 4.732485 2.909832 1.093255 5.941784 3.909356 2.164827 3.412255 2.770935 6.210250 7.161800 7.545540 8.351479 8.518283 5.682093 4.448682 0.000000 2.910220 3.685740 4.653266 3.839787 6.458526 6.840055 3.441429 2.178069 5.162127 2.686454 4.624348 5.888367 3.909813 2.666651 1.093582 3.440922 2.168667 6.395356 3.069665 3.344040 3.952061 4.164649 4.418593 5.582355 4.327212 5.002888 0.000000 2.928400 5.613468 4.634235 6.343840 6.796079 6.484060 3.449878 3.952565 5.804835 5.457989 6.155363 5.218788 2.179125 6.268753 3.444384 1.093412 2.181237 4.956054 6.375867 7.369401 7.492859 8.359417 8.410794 7.199869 5.619008 2.502096 4.341732 0.000000 7.007336 5.721750 3.100464 6.154837 4.290617 3.150869 3.523381 4.884736 4.239506 5.833065 5.558528 2.175344 3.135164 6.950270 5.686991 4.290617 5.435079 1.105758 7.017057 8.268477 8.324510 9.412280 9.437978 6.324621 5.679949 2.329739 6.735476 4.551012 0.000000 8.119668 5.502185 3.425996 6.177526 3.988626 2.620566 4.238862 5.407566 4.308105 5.980123 5.749272 2.112658 4.355344 6.940278 6.420035 5.566171 6.475321 1.101169 6.875896 8.255528 8.099503 9.309687 9.243185 6.379184 6.194237 3.836951 7.359009 6.004865 1.779954 0.000000 6.445250 4.092312 2.835520 5.461173 4.343699 3.330935 3.060411 4.106595 4.097092 4.918904 5.303017 2.163837 3.045607 5.759508 4.901320 4.062222 4.873313 1.104183 5.567526 7.150187 6.789611 8.148677 7.993705 6.167158 5.607029 2.818257 5.832627 4.555709 1.788397 1.794458 0.000000 6.564317 4.986458 5.524136 2.633384 6.111275 7.072845 5.165422 3.919250 5.079814 2.664355 3.914036 6.764922 6.346449 2.158102 4.247218 6.553113 5.619766 7.830053 3.406586 1.094324 3.913688 2.183970 3.441892 4.224465 4.128142 7.289629 3.711044 7.601305 8.479402 8.542460 7.551225 0.000000 6.613701 2.860967 6.848371 5.709453 8.108569 8.261823 6.270917 5.244635 7.269909 4.753904 7.067342 7.545405 7.052450 3.457167 5.143305 6.975925 6.073335 7.783059 2.171062 3.913167 1.093716 3.444186 2.185721 7.785753 7.488801 7.952317 4.654923 7.816981 8.581769 8.278630 6.940803 5.006873 0.000000 7.640931 5.727862 7.648980 4.943749 8.316077 9.149905 7.182517 5.829706 7.362699 4.685264 6.348294 8.783960 8.271510 3.457406 5.814482 8.257956 7.117132 9.664523 3.901006 2.172897 3.440782 1.094645 2.181243 6.636935 6.621277 9.281198 4.971816 9.249937 10.399305 10.306574 9.188840 2.518366 4.353352 0.000000 7.647702 4.937404 8.168934 6.113665 9.138291 9.640503 7.608073 6.327000 8.236542 5.453014 7.599028 9.098046 8.547603 3.951253 6.158551 8.420688 7.291074 9.643705 3.424722 3.439252 2.171844 2.185510 1.095014 8.100995 7.966801 9.544949 5.345835 9.329136 10.438382 10.197453 8.940518 4.355416 2.512627 2.523193 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2660067 0.1987487 0.1461286</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= 263 263 263 263 263 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 14535 NPrTT= 73670 LenC2= 12644 LenP2D= 39919.</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= 270 RedAO= T EigKep= 4.70D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 262 263 263 263 263 MxSgAt= 35 MxSgA2= 35.</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">-1792.40150286852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.44735019834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045847329820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.62497550575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177625307410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1791.70706580916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.917909696590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.61773292656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.910667117409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.72740395378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109671027212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73488540583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007481452048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73574355327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000858147442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73583392126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090367992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73586520169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031280426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73618867209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000323470407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73618913004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000457946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73618901893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000111104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73618947370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73618952099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73618952173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73618952198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73618952204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.73618952199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</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">-1792.73618952</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.787654525540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.482748565735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.768489964467e+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=679442705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      242180 IEndB=      242180 NGot=  2818572288 MDV=  2149080704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2149080704 LenY=  2149007363</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=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.21133083e+00 2.34274869e+00 -1.67250638e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023651476 0.037483411 0.002845375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033229985 -0.012321379 -0.022775847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013999033 0.018890712 0.001941242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016469739 -0.016913995 0.003968203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005440789 -0.035847283 0.026860495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030576922 -0.022139472 -0.012086887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012274287 0.000930050 -0.000772607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015177526 -0.005606686 0.000322194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016628351 -0.003462316 0.022284596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006747430 0.003333656 -0.003476144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005964893 -0.008534551 0.008176315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007174859 0.020840217 -0.038596346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000471969 0.012980237 0.007702657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022175317 0.008563430 0.011417012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003276613 0.004979811 -0.001424601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009415952 0.005676887 -0.005836849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010507785 -0.025769808 0.000908582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007747977 -0.002115733 -0.010237806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026428700 0.006966142 0.007901863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013106298 0.003414074 0.005789584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006686893 -0.005155222 -0.011014206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010239433 0.004274617 0.008850095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008753970 -0.000278939 -0.002715480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003303075 -0.004017277 -0.000591535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002168898 0.010257204 0.003893001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005772001 -0.005826774 -0.002351921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005320359 -0.003721384 0.000102106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887279 0.004651141 -0.001680219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003074026 0.008661985 -0.000582613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002727481 -0.005060509 0.001362391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004389538 0.005845287 -0.001056347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003780560 0.000796519 0.005110906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001615344 -0.002686346 -0.005001146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004722165 0.001838220 0.003612388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005262796 -0.000925926 -0.002848451</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038596346</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012377489</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76939840131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76967555973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277158424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76966638654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009173187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76967834576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011959220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979704727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118701507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979644913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000598136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979743357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000984432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979778039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000346821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979788480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979788750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979788770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979788776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979788773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1792.76979789</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.785986753106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.430644403815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.743575979686e+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=679442705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      242180 IEndB=      242180 NGot=  2818572288 MDV=  2149080704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2149080704 LenY=  2149007363</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=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-100.723273 -100.717571 -14.085940 -14.022656 -14.018227 -14.016555 -9.994226 -9.993570 -9.986469 -9.982999 -9.980110 -9.976788 -9.963732 -9.952702 -9.951574 -9.950336 -9.949249 -9.949048 -9.935498 -9.934559 -9.931596 -9.928993 -9.918594 -9.202251 -9.196580 -7.028134 -7.022288 -7.014252 -7.013826 -7.008668 -7.008279 -0.988122 -0.886564 -0.865119 -0.833628 -0.824841 -0.785101 -0.775808 -0.770594 -0.737734 -0.714450 -0.703265 -0.686174 -0.678519 -0.657562 -0.622015 -0.603535 -0.582382 -0.565951 -0.557798 -0.548722 -0.523622 -0.494426 -0.479952 -0.468309 -0.461718 -0.450705 -0.438954 -0.433223 -0.430770 -0.426512 -0.416448 -0.408383 -0.400125 -0.399061 -0.384601 -0.380024 -0.373130 -0.370425 -0.367806 -0.364853 -0.354116 -0.339452 -0.333798 -0.324101 -0.308098 -0.302564 -0.289039 -0.284699 -0.278499 -0.264341 -0.255886 -0.248368 -0.242003 -0.236657 -0.235105 -0.216897 -0.208891 -0.109499 -0.083226 -0.076786 -0.061228 -0.039198 -0.031802 -0.031163 -0.019009 -0.012704 0.056550 0.064244 0.076451 0.080431 0.086407 0.099096 0.105762 0.112218 0.117353 0.121023 0.123032 0.128568 0.133348 0.138130 0.139639 0.149789 0.151843 0.161143 0.166576 0.173925 0.180706 0.182444 0.189404 0.197754 0.213386 0.215981 0.218406 0.232945 0.237126 0.240124 0.244100 0.251374 0.255125 0.263863 0.265998 0.274992 0.281486 0.287193 0.296465 0.298474 0.309244 0.318289 0.319168 0.330249 0.331753 0.340633 0.344095 0.345468 0.351283 0.358350 0.360023 0.367139 0.370350 0.374590 0.378258 0.384142 0.385078 0.396081 0.398234 0.409261 0.409399 0.417320 0.427036 0.427571 0.434964 0.439503 0.454823 0.469218 0.474952 0.484689 0.493617 0.495164 0.503357 0.506596 0.515124 0.524503 0.535528 0.541808 0.554191 0.563728 0.570052 0.577933 0.588601 0.594764 0.600637 0.606568 0.615794 0.616847 0.642709 0.650503 0.658961 0.667329 0.675321 0.683157 0.688184 0.711080 0.719478 0.745350 0.755142 0.768199 0.773384 0.788933 0.799911 0.825703 0.831244 0.855963 0.862306 0.896740 0.903077 0.906489 0.913110 0.918244 0.926561 0.939279 0.959319 0.981110 0.996986 1.010712 1.023767 1.041362 1.062081 1.081907 1.086703 1.090772 1.107308 1.114438 1.126368 1.137921 1.175400 1.190995 1.221071 1.227910 1.274698 1.295556 1.313070 1.331967 1.346630 1.417599 1.438274 1.451820 1.477179 1.492555 5.856596 5.880883 5.889436 5.891729 5.900942 5.942968 8.801052 8.856872 22.235007 22.380617 22.436151 22.457943 22.509638 22.520860 22.548873 22.558097 22.601252 22.618518 22.624435 22.650564 22.656504 22.666527 22.677249 22.753412 22.757383 31.463361 31.501627 31.526867 31.536232 217.705367 217.767352</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">137.016868 137.016821 22.043662 22.046172 22.047236 22.047385 15.954924 15.955951 15.955224 15.953711 15.955224 15.953197 15.953238 15.956002 15.954377 15.953869 15.953004 15.953251 15.954479 15.956008 15.954298 15.955614 15.955596 21.398158 21.398206 20.478974 20.479219 20.497645 20.497768 20.497466 20.497438 1.809492 1.813887 1.988515 1.950144 1.918533 2.308402 2.239731 1.949617 1.666067 1.660613 2.063861 1.936004 1.671895 1.800157 1.709001 1.646013 1.620092 1.626596 1.630055 1.440935 1.673415 1.423928 1.530938 1.359526 1.512670 1.357614 1.441330 1.391407 1.424634 1.300727 1.417700 1.221838 1.535943 1.492818 1.145795 1.588522 1.277347 1.168360 1.520070 1.231913 1.400032 1.558300 1.466645 1.652154 1.607598 1.563441 2.382574 2.184984 1.881779 1.459748 1.740600 1.547603 1.641487 1.658963 1.649233 1.784300 2.156843 1.663070 1.582549 1.511206 1.496908 2.201559 2.293914 2.604642 1.908678 2.100154 1.810026 1.364370 1.823372 1.740417 1.501468 1.480889 1.351833 1.558472 1.189942 1.446004 1.241025 1.405060 1.594647 1.460465 1.437677 1.554375 1.350041 1.607944 1.241846 1.416597 1.775518 1.488369 1.549126 1.269258 1.221581 1.687109 1.246445 1.266476 1.238773 1.524107 1.642184 1.685264 1.654154 1.527357 1.465186 1.686588 1.505402 1.573665 1.773807 1.738816 1.788229 1.536303 1.498548 1.895033 1.678734 1.888956 1.816605 1.734237 1.827926 1.913892 1.983636 1.902184 2.094540 2.147713 2.111120 1.733182 2.091345 2.144664 1.815543 2.064406 1.941132 2.278512 2.262297 2.249754 1.896338 2.160846 1.853927 2.308031 2.121618 2.074461 2.153328 2.732658 2.255956 2.847377 2.466269 2.204375 2.061760 2.216604 2.097005 2.148295 2.378918 2.150171 2.264353 2.998194 2.971735 2.026633 2.726859 2.361810 1.982585 2.575501 2.431253 2.592510 3.028661 2.169626 2.655026 2.234241 2.960033 2.418484 2.641448 2.514891 2.503783 2.649491 2.321923 2.468931 2.513808 2.814203 2.670935 2.697568 2.850363 2.763131 2.648996 2.884315 2.828458 2.900098 2.934443 2.980899 2.944822 3.050984 2.925120 3.057261 2.715752 2.933302 2.972247 2.961501 2.793795 3.183285 2.971812 2.870869 2.667540 2.716681 3.258494 3.125279 2.747097 3.095428 2.960398 3.189992 3.622670 3.736751 3.181726 3.090689 4.103000 4.114793 16.518060 16.515940 16.532315 16.560347 16.578463 16.513035 34.869840 34.894688 57.410348 57.404584 57.411075 57.411310 57.412095 57.407644 57.404942 57.404315 57.389010 57.393733 57.397195 57.400938 57.399080 57.385002 57.404151 57.383293 57.385873 80.078309 80.080512 80.065873 80.050007 561.938175 561.999922</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.785986753106D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5841.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:06:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.014841 0.013398 -0.284807 0.085710 -0.077112 -0.100450 0.277064 0.278799 0.118986 -0.161677 -0.613204 0.161441 -0.287575 0.566281 -0.292807 -0.262170 -0.236600 -0.806876 -0.407656 -0.385562 -0.227288 -0.254510 -0.227576 0.284273 0.240202 0.266410 0.280601 0.264304 0.232110 0.280432 0.256011 0.262991 0.258104 0.241681 0.242232</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="83">-14.01656 -9.99423 -9.99357 -9.98647 -9.98300 -9.98011 -9.97679 -9.96373 -9.95270 -9.95157 -9.95034 -9.94925 -9.94905 -9.93550 -9.93456 -9.93160 -9.92899 -9.91859 -9.20225 -9.19658 -7.02813 -7.02229 -7.01425 -7.01383 -7.00867 -7.00828 -0.98812 -0.88656 -0.86512 -0.83363 -0.82484 -0.78510 -0.77581 -0.77059 -0.73773 -0.71445 -0.70326 -0.68617 -0.67852 -0.65756 -0.62201 -0.60353 -0.58238 -0.56595 -0.55780 -0.54872 -0.52362 -0.49443 -0.47995 -0.46831 -0.46172 -0.45070 -0.43895 -0.43322 -0.43077 -0.42651 -0.41645 -0.40838 -0.40012 -0.39906 -0.38460 -0.38002 -0.37313 -0.37043 -0.36781 -0.36485 -0.35412 -0.33945 -0.33380 -0.32410 -0.30810 -0.30256 -0.28904 -0.28470 -0.27850 -0.26434 -0.25589 -0.24837 -0.24200 -0.23666 -0.23511 -0.21690 -0.20889</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.10950 -0.08323 -0.07679 -0.06123 -0.03920 -0.03180 -0.03116 -0.01901 -0.01270 0.05655 0.06424 0.07645 0.08043 0.08641 0.09910 0.10576 0.11222 0.11735 0.12102 0.12303 0.12857 0.13335 0.13813 0.13964 0.14979 0.15184 0.16114 0.16658 0.17393 0.18071 0.18244 0.18940 0.19775 0.21339 0.21598 0.21841 0.23294 0.23713 0.24012 0.24410 0.25137 0.25512 0.26386 0.26600 0.27499 0.28149 0.28719 0.29647 0.29847 0.30924 0.31829 0.31917 0.33025 0.33175 0.34063 0.34409 0.34547 0.35128 0.35835 0.36002 0.36714 0.37035 0.37459 0.37826 0.38414 0.38508 0.39608 0.39823 0.40926 0.40940 0.41732 0.42704 0.42757 0.43496 0.43950 0.45482 0.46922 0.47495 0.48469 0.49362 0.49516 0.50336 0.50660 0.51512 0.52450 0.53553 0.54181 0.55419 0.56373 0.57005 0.57793 0.58860 0.59476 0.60064 0.60657 0.61579 0.61685 0.64271 0.65050 0.65896 0.66733 0.67532 0.68316 0.68818 0.71108 0.71948 0.74535 0.75514 0.76820 0.77338 0.78893 0.79991 0.82570 0.83124 0.85596 0.86231 0.89674 0.90308 0.90649 0.91311 0.91824 0.92656 0.93928 0.95932 0.98111 0.99699 1.01071 1.02377 1.04136 1.06208 1.08191 1.08670 1.09077 1.10731 1.11444 1.12637 1.13792 1.17540 1.19100 1.22107 1.22791 1.27470 1.29556 1.31307 1.33197 1.34663 1.41760 1.43827 1.45182 1.47718 1.49256 5.85660 5.88088 5.88944 5.89173 5.90094 5.94297 8.80105 8.85687 22.23501 22.38062 22.43615 22.45794 22.50964 22.52086 22.54887 22.55810 22.60125 22.61852 22.62444 22.65056 22.65650 22.66653 22.67725 22.75341 22.75738 31.46336 31.50163 31.52687 31.53623 217.70537 217.76735</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.035361 -0.051750 -0.339382 -0.002149 -0.100900 -0.136779 0.289566 0.223524 0.154919 -0.027105 -0.591259 0.208981 -0.318190 0.459301 -0.301646 -0.240517 -0.137550 -0.766392 -0.322795 -0.362673 -0.225473 -0.235438 -0.222790 0.276456 0.239712 0.255342 0.286243 0.265387 0.229964 0.272755 0.249949 0.267906 0.259987 0.238505 0.239652</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.30705112e+00 1.89786453e+00 -2.32313478e-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">-3.3222 4.8239 -0.5905</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8869</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.0316 -164.4107 -139.4085</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.7296 -6.6420 1.5920</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9187 -17.4604 7.5418 25.7296 -6.6420 1.5920</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-112.9648 -92.8774 67.5206 -4.8900 14.8041 -19.7730 9.8557 -50.2747 7.2502 1.6404</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5194.9583 -3788.3386 -1399.6823 536.1011 -176.2335 250.6529 185.4336 -102.7274 180.8731 -1669.9465 -1051.6196 -870.2777 79.3806 -81.9759 35.9943</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">-1792.7697979</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.435E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.055E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3742945,-12.9814147,5.6071202,19.1293541,-4.9381392,1.1836499</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H12Cl2N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3070511 1.8978645 -0.2323135</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="-1.01020209"
                        y3="4.74475682"
                        z3="-0.23509192">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027423 0.000046080 -0.000007833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035469 -0.000000571 -0.000096726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017282 0.000201156 0.000013262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000131884 0.000015214 -0.000011412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000016658 0.000173334 0.000009414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000065661 -0.000002995 -0.000042233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000210739 -0.000115576 0.000134504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000107312 -0.000029444 -0.000065210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000081922 -0.000165569 -0.000136051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000062997 0.000029051 0.000138249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020085 -0.000000797 0.000010631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000188509 -0.000045724 0.000067363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000079047 0.000126099 -0.000044465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000078515 0.000024366 0.000043296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005403 0.000191108 -0.000012262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027491 -0.000006213 0.000016826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000038075 -0.000198268 0.000005514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021279 -0.000118441 -0.000037227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000146724 -0.000114913 0.000045690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000035245 0.000019243 -0.000016145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000045460 0.000037565 -0.000029773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000070491 -0.000050908 -0.000020300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000065568 0.000030562 0.000031756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005671 0.000016236 -0.000019699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000029149 -0.000021920 -0.000066262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009783 -0.000025509 0.000003378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000031652 -0.000015622 -0.000006008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016732 -0.000016846 0.000001527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000032065 0.000008852 -0.000000737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004023 0.000011435 0.000040813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000013579 0.000009159 0.000011012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000018548 -0.000015400 -0.000006766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000037383 -0.000010477 0.000025111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004168 0.000026663 -0.000016182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007792 -0.000010932 0.000036947</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.14739417"
                        y3="-0.21846336"
                        z3="-2.43726218"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.26055861"
                        y3="-0.33806922"
                        z3="0.15644115"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.26535609"
                        y3="-1.33005257"
                        z3="1.61524013"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.06001145"
                        y3="-2.26179113"
                        z3="1.03188102"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.79170215"
                        y3="-1.9589333"
                        z3="-0.159636"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.47184062"
                        y3="0.85059443"
                        z3="0.06409529"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.06941199"
                        y3="0.81220894"
                        z3="0.33875281"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15339296"
                        y3="-1.28529113"
                        z3="1.19382003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67516048"
                        y3="-0.43337809"
                        z3="0.7462343"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.08649393"
                        y3="-1.17074107"
                        z3="2.23536712"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.30474482"
                        y3="-0.80641096"
                        z3="-0.66824392"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09281012"
                        y3="2.07020251"
                        z3="-0.29900654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.06589256"
                        y3="-0.6273116"
                        z3="0.21018767"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.67137191"
                        y3="2.02002383"
                        z3="0.23795189"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.34782354"
                        y3="3.26024967"
                        z3="-0.40130191"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.03275409"
                        y3="3.21518225"
                        z3="-0.12408821"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.76848659"
                        y3="-0.18176432"
                        z3="-1.9462513"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.42034293"
                        y3="-0.52467757"
                        z3="-1.15810891"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.10061046"
                        y3="-0.96874107"
                        z3="1.12461176"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.7394491"
                        y3="-0.72053721"
                        z3="-1.6105616"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.42779227"
                        y3="-1.1658774"
                        z3="0.69523356"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.7509935"
                        y3="-1.03306712"
                        z3="-0.67519733"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.22602826"
                        y3="-1.97887131"
                        z3="2.96804237"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.16256054"
                        y3="-0.19369509"
                        z3="2.76047266"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.17006623"
                        y3="2.09444331"
                        z3="-0.48377017"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.74678172"
                        y3="2.01050702"
                        z3="0.43625576"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.83310712"
                        y3="4.20058062"
                        z3="-0.67667113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.46842934"
                        y3="0.65779004"
                        z3="-1.7791336"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3051532"
                        y3="-0.95082009"
                        z3="-2.52341327"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.92265317"
                        y3="0.1929075"
                        z3="-2.54908395"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.82614986"
                        y3="-1.08370901"
                        z3="2.17770224"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.96633967"
                        y3="-0.64373507"
                        z3="-2.67772416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.20446318"
                        y3="-1.42328297"
                        z3="1.42240082"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.77862054"
                        y3="-1.18222629"
                        z3="-1.02274449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.11469999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,23,20,21,16,13,15,11,12,17,14,8,19,7,9,10,1,2,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:35ClClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3s5;s4s8;s4s9;s3s6;s7;s10;s8;s13;s1s15s16;s12;s2s14;s14;s19;s20;s21s22;s11;s11;s13;s15;s16;s18;s18;s18;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-KIMIK2156</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005556</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H12Cl2N4)]</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="-1.0102"
                        y3="4.74476"
                        z3="-0.23509"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.14739"
                        y3="-0.21846"
                        z3="-2.43726"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.26056"
                        y3="-0.33807"
                        z3="0.15644"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.26536"
                        y3="-1.33005"
                        z3="1.61524"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.06001"
                        y3="-2.26179"
                        z3="1.03188"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.7917"
                        y3="-1.95893"
                        z3="-0.15964"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.47184"
                        y3="0.85059"
                        z3="0.0641"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.06941"
                        y3="0.81221"
                        z3="0.33875"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15339"
                        y3="-1.28529"
                        z3="1.19382"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67516"
                        y3="-0.43338"
                        z3="0.74623"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.08649"
                        y3="-1.17074"
                        z3="2.23537"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.30475"
                        y3="-0.80641"
                        z3="-0.66824"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09281"
                        y3="2.0702"
                        z3="-0.29901"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.06589"
                        y3="-0.62731"
                        z3="0.21019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.67137"
                        y3="2.02002"
                        z3="0.23795"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.34782"
                        y3="3.26025"
                        z3="-0.4013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.03275"
                        y3="3.21518"
                        z3="-0.12409"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.76849"
                        y3="-0.18176"
                        z3="-1.94625"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.42034"
                        y3="-0.52468"
                        z3="-1.15811"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.10061"
                        y3="-0.96874"
                        z3="1.12461"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.73945"
                        y3="-0.72054"
                        z3="-1.61056"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.42779"
                        y3="-1.16588"
                        z3="0.69523"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.75099"
                        y3="-1.03307"
                        z3="-0.6752"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.22603"
                        y3="-1.97887"
                        z3="2.96804"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.16256"
                        y3="-0.1937"
                        z3="2.76047"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.17007"
                        y3="2.09444"
                        z3="-0.48377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.74678"
                        y3="2.01051"
                        z3="0.43626"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.83311"
                        y3="4.20058"
                        z3="-0.67667"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.46843"
                        y3="0.65779"
                        z3="-1.77913"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.30515"
                        y3="-0.95082"
                        z3="-2.52341"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.92265"
                        y3="0.19291"
                        z3="-2.54908"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.82615"
                        y3="-1.08371"
                        z3="2.1777"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.96634"
                        y3="-0.64374"
                        z3="-2.67772"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.20446"
                        y3="-1.42328"
                        z3="1.4224"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.77862"
                        y3="-1.18223"
                        z3="-1.02274"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 12 Cl 2 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.11469999999974</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/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,23,20,21,16,13,15,11,12,17,14,8,19,7,9,10,1,2,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:35ClClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3s5;s4s8;s4s9;s3s6;s7;s10;s8;s13;s1s15s16;s12;s2s14;s14;s19;s20;s21s22;s11;s11;s13;s15;s16;s18;s18;s18;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-9721.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=000005556-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005556</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000366 0.000084 0.046957 0.012845</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.175368e-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">2108.3118533503</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-1.010202"
                                 y3="4.744757"
                                 z3="-0.235092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.147394"
                                 y3="-0.218463"
                                 z3="-2.437262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.260559"
                                 y3="-0.338069"
                                 z3="0.156441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.265356"
                                 y3="-1.330053"
                                 z3="1.61524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.060011"
                                 y3="-2.261791"
                                 z3="1.031881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.791702"
                                 y3="-1.958933"
                                 z3="-0.159636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.471841"
                                 y3="0.850594"
                                 z3="0.064095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.069412"
                                 y3="0.812209"
                                 z3="0.338753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.153393"
                                 y3="-1.285291"
                                 z3="1.19382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.67516"
                                 y3="-0.433378"
                                 z3="0.746234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.086494"
                                 y3="-1.170741"
                                 z3="2.235367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.304745"
                                 y3="-0.806411"
                                 z3="-0.668244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.09281"
                                 y3="2.070203"
                                 z3="-0.299007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.065893"
                                 y3="-0.627312"
                                 z3="0.210188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.671372"
                                 y3="2.020024"
                                 z3="0.237952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.347824"
                                 y3="3.26025"
                                 z3="-0.401302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.032754"
                                 y3="3.215182"
                                 z3="-0.124088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.768487"
                                 y3="-0.181764"
                                 z3="-1.946251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.420343"
                                 y3="-0.524678"
                                 z3="-1.158109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.10061"
                                 y3="-0.968741"
                                 z3="1.124612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.739449"
                                 y3="-0.720537"
                                 z3="-1.610562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.427792"
                                 y3="-1.165877"
                                 z3="0.695234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.750994"
                                 y3="-1.033067"
                                 z3="-0.675197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.226028"
                                 y3="-1.978871"
                                 z3="2.968042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.162561"
                                 y3="-0.193695"
                                 z3="2.760473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.170066"
                                 y3="2.094443"
                                 z3="-0.48377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.746782"
                                 y3="2.010507"
                                 z3="0.436256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.833107"
                                 y3="4.200581"
                                 z3="-0.676671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.468429"
                                 y3="0.65779"
                                 z3="-1.779134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.305153"
                                 y3="-0.95082"
                                 z3="-2.523413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.922653"
                                 y3="0.192907"
                                 z3="-2.549084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.82615"
                                 y3="-1.083709"
                                 z3="2.177702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.96634"
                                 y3="-0.643735"
                                 z3="-2.677724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.204463"
                                 y3="-1.423283"
                                 z3="1.422401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.778621"
                                 y3="-1.182226"
                                 z3="-1.022744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 12 Cl 2 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.11469999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,23,20,21,16,13,15,11,12,17,14,8,19,7,9,10,1,2,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:35ClClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3s5;s4s8;s4s9;s3s6;s7;s10;s8;s13;s1s15s16;s12;s2s14;s14;s19;s20;s21s22;s11;s11;s13;s15;s16;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.431568 0.000000 6.056921 4.284360 0.000000 6.393891 4.293762 3.080970 0.000000 8.201437 5.823435 2.259696 3.502358 0.000000 8.246420 5.710647 2.252000 4.472739 1.430667 0.000000 4.627586 3.776250 1.429519 3.190474 3.625718 3.650377 0.000000 4.118228 3.201431 2.481432 2.516103 4.344374 4.667233 1.429586 0.000000 6.957845 5.021760 1.408854 2.455595 1.342286 2.229281 2.510537 3.077925 0.000000 5.280941 3.225498 2.995895 1.314206 4.168476 4.806327 2.592973 1.507287 2.987775 0.000000 6.744807 5.265981 2.528578 1.495806 2.556079 3.698031 2.991439 2.926379 1.495398 2.421703 0.000000 7.044278 4.826660 1.410593 4.270143 2.251322 1.350598 2.577115 3.755177 2.241031 4.240229 3.672102 0.000000 4.097073 4.506556 2.456694 4.559279 4.633887 4.374882 1.415942 2.466460 3.673084 3.875836 4.235498 3.143252 0.000000 5.492894 2.831923 4.336443 2.389550 5.442572 6.018422 3.836810 2.578425 4.382105 1.503028 3.786055 5.444949 4.983039 0.000000 2.786171 3.520538 3.763438 3.644830 5.734761 5.992429 2.447684 1.420471 4.451751 2.505503 4.154605 4.961797 2.816300 2.992298 0.000000 2.791357 4.740537 3.753940 5.266847 5.956386 5.768086 2.457319 2.859182 4.884189 4.364882 5.162751 4.520899 1.407722 5.209657 2.454375 0.000000 1.818606 4.287553 4.238346 4.872220 6.395209 6.434220 2.809003 2.449273 5.174010 3.805540 5.104514 5.254352 2.420660 4.360064 1.402608 1.408856 0.000000 7.073510 4.940478 2.592218 5.502243 3.701043 2.520092 3.222086 4.460088 3.699506 5.201806 5.065283 1.496176 3.254637 6.236083 5.415807 4.482626 5.413774 0.000000 5.532396 1.830410 4.865563 3.603340 6.152065 6.453181 4.305143 3.197928 5.198958 2.584671 4.922498 5.752910 5.276364 1.417182 3.388716 5.394212 4.555912 6.248230 0.000000 6.233992 4.130970 5.484272 2.899987 6.295540 7.080518 5.034082 3.720000 5.263985 2.512487 4.336637 6.653515 6.183323 1.422457 3.952225 6.324662 5.336310 7.565317 2.422967 0.000000 6.261800 2.766633 6.266472 4.779815 7.455912 7.768980 5.694776 4.544949 6.550503 3.876444 6.187373 7.107461 6.597246 2.474795 4.510075 6.571858 5.607056 7.534724 1.408231 2.819734 0.000000 6.890647 4.633696 6.760888 4.266057 7.575061 8.301796 6.266591 4.925926 6.601124 3.823794 5.725328 7.860052 7.347039 2.470605 4.946692 7.358718 6.259499 8.667463 2.806398 1.408773 2.447210 0.000000 6.897135 4.093212 7.094823 5.045320 8.089232 8.608176 6.543578 5.260176 7.157332 4.358040 6.524309 8.058930 7.523926 2.856276 5.176729 7.463456 6.372843 8.655741 2.433844 2.442789 1.412730 1.414277 0.000000 7.776115 6.160315 3.415785 2.115482 2.681838 4.045423 4.061921 4.005128 2.118708 3.307491 1.099707 4.349518 5.274459 4.502134 5.200450 6.230225 6.174462 5.817557 5.695245 4.810238 6.870443 6.147544 7.063464 0.000000 6.171111 5.687966 2.829740 2.154487 3.296266 4.307608 2.908032 2.841047 2.151216 2.737120 1.111819 4.089068 3.918037 4.137015 3.824523 4.686244 4.622760 5.379985 5.319966 4.631562 6.588870 6.038410 6.890465 1.798323 0.000000 4.955870 5.273151 2.674731 5.285370 4.613685 4.113557 2.175152 3.454667 3.907753 4.763250 4.732484 2.909832 1.093255 5.941784 3.909356 2.164826 3.412255 2.770934 6.210250 7.161799 7.545540 8.351478 8.518284 5.682093 4.448681 0.000000 2.910220 3.685740 4.653266 3.839787 6.458526 6.840055 3.441429 2.178069 5.162127 2.686454 4.624348 5.888368 3.909814 2.666651 1.093582 3.440922 2.168668 6.395356 3.069666 3.344040 3.952061 4.164649 4.418593 5.582354 4.327212 5.002888 0.000000 2.928400 5.613467 4.634235 6.343841 6.796079 6.484060 3.449878 3.952565 5.804835 5.457988 6.155363 5.218789 2.179125 6.268754 3.444384 1.093412 2.181237 4.956055 6.375868 7.369401 7.492859 8.359417 8.410794 7.199868 5.619008 2.502097 4.341732 0.000000 7.007336 5.721750 3.100464 6.154837 4.290618 3.150869 3.523380 4.884736 4.239506 5.833064 5.558528 2.175344 3.135164 6.950270 5.686991 4.290617 5.435079 1.105757 7.017057 8.268476 8.324510 9.412280 9.437978 6.324621 5.679949 2.329740 6.735477 4.551013 0.000000 8.119668 5.502185 3.425996 6.177525 3.988626 2.620566 4.238862 5.407566 4.308104 5.980122 5.749271 2.112658 4.355344 6.940278 6.420035 5.566171 6.475320 1.101169 6.875896 8.255527 8.099503 9.309687 9.243185 6.379183 6.194237 3.836951 7.359009 6.004865 1.779954 0.000000 6.445250 4.092311 2.835519 5.461172 4.343699 3.330934 3.060410 4.106595 4.097092 4.918904 5.303017 2.163837 3.045608 5.759508 4.901320 4.062222 4.873313 1.104183 5.567526 7.150186 6.789610 8.148677 7.993705 6.167158 5.607030 2.818257 5.832628 4.555710 1.788397 1.794457 0.000000 6.564317 4.986458 5.524136 2.633385 6.111274 7.072845 5.165422 3.919250 5.079814 2.664355 3.914037 6.764922 6.346449 2.158101 4.247218 6.553114 5.619765 7.830053 3.406586 1.094324 3.913688 2.183969 3.441892 4.224464 4.128143 7.289629 3.711043 7.601305 8.479402 8.542460 7.551224 0.000000 6.613702 2.860967 6.848372 5.709453 8.108568 8.261824 6.270917 5.244635 7.269909 4.753904 7.067342 7.545406 7.052450 3.457167 5.143306 6.975925 6.073335 7.783060 2.171062 3.913167 1.093715 3.444186 2.185721 7.785753 7.488802 7.952317 4.654923 7.816981 8.581769 8.278630 6.940803 5.006872 0.000000 7.640931 5.727862 7.648980 4.943749 8.316077 9.149904 7.182517 5.829706 7.362699 4.685264 6.348294 8.783960 8.271510 3.457405 5.814482 8.257956 7.117131 9.664524 3.901006 2.172898 3.440782 1.094645 2.181243 6.636934 6.621278 9.281197 4.971816 9.249937 10.399304 10.306574 9.188840 2.518365 4.353351 0.000000 7.647702 4.937405 8.168935 6.113665 9.138291 9.640504 7.608073 6.327000 8.236542 5.453015 7.599028 9.098046 8.547603 3.951253 6.158551 8.420689 7.291074 9.643706 3.424722 3.439252 2.171845 2.185510 1.095014 8.100995 7.966802 9.544949 5.345835 9.329136 10.438382 10.197453 8.940519 4.355416 2.512627 2.523192 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H12Cl2N4</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="1.308952"
                                 y3="4.276592"
                                 z3="-0.624957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.136179"
                                 y3="-0.308976"
                                 z3="2.281009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.407098"
                                 y3="-0.479849"
                                 z3="-0.121436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.061069"
                                 y3="-1.904122"
                                 z3="-1.521425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.4175"
                                 y3="-2.425824"
                                 z3="-0.667782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.053342"
                                 y3="-1.88737"
                                 z3="0.495222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.514328"
                                 y3="0.630361"
                                 z3="-0.239412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.137803"
                                 y3="0.421342"
                                 z3="-0.56377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.439884"
                                 y3="-1.572271"
                                 z3="-1.010486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.472279"
                                 y3="-0.934262"
                                 z3="-0.812871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.426123"
                                 y3="-1.709428"
                                 z3="-2.101216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.44092"
                                 y3="-0.724551"
                                 z3="0.806522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.006163"
                                 y3="1.942383"
                                 z3="-0.035479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.868371"
                                 y3="-1.178809"
                                 z3="-0.312652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.709414"
                                 y3="1.556138"
                                 z3="-0.674226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.156225"
                                 y3="3.059495"
                                 z3="-0.142001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.197843"
                                 y3="2.845577"
                                 z3="-0.466979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.777544"
                                 y3="0.118187"
                                 z3="1.996068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.305288"
                                 y3="-0.914171"
                                 z3="1.00927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.817564"
                                 y3="-1.74386"
                                 z3="-1.208829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.625356"
                                 y3="-1.165912"
                                 z3="1.430176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.144282"
                                 y3="-2.000936"
                                 z3="-0.81087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.552853"
                                 y3="-1.70333"
                                 z3="0.509993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.675434"
                                 y3="-2.59783"
                                 z3="-2.6995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.445961"
                                 y3="-0.815293"
                                 z3="-2.761724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.065422"
                                 y3="2.094001"
                                 z3="0.188551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.767367"
                                 y3="1.41725"
                                 z3="-0.91374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.542163"
                                 y3="4.071029"
                                 z3="0.010975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.410144"
                                 y3="0.986953"
                                 z3="1.735759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.346275"
                                 y3="-0.506022"
                                 z3="2.702808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.870445"
                                 y3="0.49457"
                                 z3="2.500774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.476522"
                                 y3="-1.982821"
                                 z3="-2.220823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.916546"
                                 y3="-0.958058"
                                 z3="2.463722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.854412"
                                 y3="-2.432046"
                                 z3="-1.523687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.581255"
                                 y3="-1.896782"
                                 z3="0.832515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 12 Cl 2 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.11469999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,23,20,21,16,13,15,11,12,17,14,8,19,7,9,10,1,2,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:35ClClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3s5;s4s8;s4s9;s3s6;s7;s10;s8;s13;s1s15s16;s12;s2s14;s14;s19;s20;s21s22;s11;s11;s13;s15;s16;s18;s18;s18;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">0.2660067 0.1987487 0.1461286</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= 14535 NPrTT= 73670 LenC2= 12644 LenP2D= 39919.</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= 270 RedAO= T EigKep= 4.70D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 262 263 263 263 263 MxSgAt= 35 MxSgA2= 35.</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">-1792.46888578459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.47927570238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010389917795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.63663538945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157359687067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.09211424726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.544521142194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.71971808128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.627603834028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76577683701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046058755724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76917748584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003400648830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76974841232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000570926477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76979209846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043686148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76980341737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011318910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76986111021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057692834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76986127846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76986130351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76986182295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000519438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76986186171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76986186281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76986186334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76986186339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1792.76986186338</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">-1792.76986186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.785986431294e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.430643967554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.743575821046e+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=679443145.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      242620 IEndB=      242620 NGot=  2818572288 MDV=  2149080264</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2149080264 LenY=  2149006923</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=  36585 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 2818571664 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=679211133.</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= 36585 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 5.66D+02 8.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.47D+02 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 6.89D-01 8.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 8.33D-04 2.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.61D-07 3.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 3.18D-11 4.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 5.59D-15 6.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 536 with 108 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 228.02 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">280.586 8.980 229.944 -16.558 24.636 173.522</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">517.635 42.636 458.291 -39.534 84.820 349.176</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">PT3524.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:11:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-100.72327 -100.71757 -14.08593 -14.02266 -14.01823 -14.01656 -9.99422 -9.99358 -9.98648 -9.98301 -9.98011 -9.97679 -9.96374 -9.95271 -9.95158 -9.95033 -9.94926 -9.94905 -9.93550 -9.93456 -9.93160 -9.92900 -9.91860 -9.20225 -9.19658 -7.02813 -7.02229 -7.01425 -7.01382 -7.00867 -7.00828 -0.98813 -0.88657 -0.86512 -0.83363 -0.82484 -0.78510 -0.77581 -0.77059 -0.73773 -0.71445 -0.70326 -0.68618 -0.67852 -0.65756 -0.62201 -0.60353 -0.58238 -0.56595 -0.55780 -0.54873 -0.52362 -0.49443 -0.47996 -0.46831 -0.46172 -0.45071 -0.43896 -0.43323 -0.43077 -0.42651 -0.41645 -0.40838 -0.40013 -0.39906 -0.38460 -0.38003 -0.37313 -0.37043 -0.36781 -0.36486 -0.35412 -0.33945 -0.33380 -0.32410 -0.30810 -0.30256 -0.28904 -0.28470 -0.27850 -0.26434 -0.25589 -0.24837 -0.24200 -0.23665 -0.23510 -0.21690 -0.20889</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.10950 -0.08323 -0.07679 -0.06123 -0.03920 -0.03181 -0.03117 -0.01901 -0.01270 0.05654 0.06424 0.07644 0.08042 0.08640 0.09908 0.10575 0.11221 0.11735 0.12103 0.12303 0.12856 0.13333 0.13812 0.13964 0.14979 0.15184 0.16113 0.16656 0.17391 0.18070 0.18243 0.18941 0.19774 0.21339 0.21597 0.21836 0.23293 0.23710 0.24012 0.24409 0.25137 0.25512 0.26381 0.26595 0.27498 0.28147 0.28717 0.29644 0.29847 0.30923 0.31829 0.31917 0.33024 0.33174 0.34063 0.34407 0.34547 0.35126 0.35833 0.36000 0.36712 0.37032 0.37460 0.37824 0.38410 0.38503 0.39610 0.39822 0.40928 0.40938 0.41732 0.42701 0.42758 0.43496 0.43947 0.45481 0.46921 0.47492 0.48466 0.49358 0.49516 0.50333 0.50657 0.51512 0.52449 0.53555 0.54179 0.55418 0.56374 0.57005 0.57796 0.58862 0.59476 0.60064 0.60657 0.61580 0.61684 0.64269 0.65050 0.65894 0.66734 0.67533 0.68318 0.68819 0.71106 0.71951 0.74538 0.75515 0.76818 0.77338 0.78893 0.79990 0.82570 0.83125 0.85597 0.86230 0.89672 0.90307 0.90647 0.91309 0.91824 0.92656 0.93927 0.95933 0.98112 0.99698 1.01068 1.02376 1.04135 1.06208 1.08191 1.08670 1.09076 1.10731 1.11444 1.12635 1.13792 1.17540 1.19101 1.22103 1.22785 1.27469 1.29552 1.31306 1.33196 1.34663 1.41759 1.43829 1.45180 1.47713 1.49255 5.85662 5.88089 5.88943 5.89176 5.90096 5.94299 8.80107 8.85687 22.23500 22.38061 22.43615 22.45794 22.50963 22.52085 22.54887 22.55809 22.60124 22.61851 22.62443 22.65056 22.65650 22.66652 22.67724 22.75341 22.75738 31.46336 31.50163 31.52686 31.53623 217.70538 217.76735</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.035328 -0.051783 -0.339295 -0.002051 -0.100921 -0.136771 0.289432 0.223488 0.154958 -0.027243 -0.591348 0.209061 -0.318178 0.459388 -0.301633 -0.240568 -0.137618 -0.766451 -0.322671 -0.362703 -0.225560 -0.235414 -0.222824 0.276466 0.239782 0.255341 0.286229 0.265408 0.229984 0.272777 0.249958 0.267911 0.260013 0.238491 0.239671</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl N N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.035328 -0.051783 -0.339295 -0.002051 -0.100921 -0.136771 0.289432 0.223488 0.154958 -0.027243 -0.075100 0.209061 -0.062837 0.459388 -0.015404 0.024841 -0.137618 -0.013732 -0.322671 -0.094792 0.034454 0.003077 0.016847</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.47755610e+00 1.78042196e+00 -1.06282959e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.80585985e+02 8.97955459e+00 2.29943601e+02 -1.65583328e+01 2.46358993e+01 1.73521665e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.9130 -0.0018 -0.0005 0.0009 3.4977 9.8160 28.3097 36.8643 55.8285</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">28.2901 36.8338 55.8224 61.8515 90.4231 110.4625 128.6663 148.6598 164.2357 186.5944 197.6580 213.9785 238.3730 254.0293 286.1087 303.1669 309.4992 333.4185 367.5554 394.4423 409.0931 421.5958 456.0461 459.1872 475.2456 497.8324 528.5973 537.3193 579.0100 624.4209 637.8916 652.7511 667.1936 677.1675 689.3825 714.6492 729.0749 751.8167 774.2961 779.1648 798.7402 822.3242 872.7277 900.1506 917.9474 934.9746 950.4884 951.6499 965.0564 976.2508 992.1634 994.7052 1011.5620 1021.1941 1023.4384 1044.2032 1048.2353 1092.2250 1124.4348 1126.7955 1162.4733 1173.7522 1194.0993 1248.5890 1252.1438 1273.6477 1290.5953 1296.5608 1322.1325 1365.9155 1370.5913 1372.2517 1396.4866 1405.1475 1421.3699 1451.2158 1456.6540 1459.6210 1467.7720 1478.7887 1487.7838 1492.3300 1556.4926 1567.3523 1580.8547 1598.3098 1602.1467 2951.6352 2988.4618 3070.1032 3107.4305 3116.9987 3141.5552 3154.9151 3163.4477 3166.1662 3167.6155 3177.9798 3182.3582</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">10.0193 5.9774 11.2281 6.1137 4.1762 7.4254 4.3047 1.6028 2.4272 4.9948 4.9644 6.9023 7.5833 4.9883 4.6677 6.3711 3.6510 4.4861 5.4447 6.7514 5.5613 4.7056 4.8003 5.3775 4.8720 4.4034 4.2423 5.0547 4.5610 5.0087 6.6605 6.6275 5.8714 5.9718 6.7263 6.7536 4.0067 2.4035 1.7778 6.3890 5.9038 1.4939 1.3945 1.5401 3.0890 5.4089 1.4642 1.8548 2.6092 3.5896 1.3527 2.6453 5.4385 4.6620 4.1621 2.0770 1.5142 2.0891 1.6618 2.0772 1.6886 1.0576 1.4280 1.6742 2.2202 1.9513 3.5131 2.7827 1.3075 9.4551 3.8381 5.7964 2.5812 1.5597 2.2695 1.4903 1.2250 2.0255 1.7301 1.5198 5.5033 3.2857 7.7112 6.4032 8.8820 7.1882 7.1015 1.0696 1.0394 1.0967 1.0923 1.0980 1.0860 1.0905 1.0885 1.0922 1.0951 1.1006 1.0974</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0047 0.0048 0.0206 0.0138 0.0201 0.0534 0.0420 0.0209 0.0386 0.1025 0.1143 0.1862 0.2539 0.1897 0.2251 0.3450 0.2061 0.2938 0.4334 0.6189 0.5484 0.4928 0.5882 0.6680 0.6483 0.6430 0.6984 0.8598 0.9009 1.1506 1.5968 1.6638 1.5399 1.6134 1.8834 2.0322 1.2548 0.8004 0.6280 2.2853 2.2192 0.5952 0.6258 0.7352 1.5336 2.7859 0.7794 0.9897 1.4318 2.0157 0.7845 1.5421 3.2788 2.8644 2.5686 1.3343 0.9803 1.4684 1.2379 1.5539 1.3444 0.8584 1.1997 1.5378 2.0509 1.8650 3.4476 2.7561 1.3466 10.3935 4.2480 6.4310 2.9659 1.8144 2.7014 1.8492 1.5315 2.5426 2.1961 1.9582 7.1771 4.3112 11.0069 9.2678 13.0781 10.8192 10.7400 5.4902 5.4691 6.0906 6.2145 6.2852 6.3151 6.3949 6.4179 6.4511 6.4741 6.5488 6.5483</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.7562 0.5611 0.5333 3.9603 1.6553 5.9905 0.1977 0.4270 1.0727 1.0740 1.1443 0.2872 0.9618 3.2308 1.9808 0.6479 2.4578 0.5536 2.3447 4.2721 0.5704 1.1291 8.5216 10.8205 7.2840 2.7765 16.0023 14.6443 5.7162 2.3860 9.2959 4.2525 4.5308 2.7123 3.9401 7.0978 6.3892 31.8602 48.9358 16.5455 16.9851 38.6499 0.2044 15.2167 13.1625 4.9185 1.9313 3.3931 15.6751 0.4824 1.5711 4.0694 17.6775 35.5455 1.5388 5.3504 4.4796 28.7078 1.3452 7.9120 7.5472 0.8048 19.2807 4.7247 12.8958 11.7148 40.6191 18.2738 19.9136 4.2362 23.1208 8.6033 79.4196 71.0285 34.3393 18.2531 23.7637 16.4689 68.0842 52.9374 58.4414 4.9864 65.0122 10.5559 45.8485 1.0341 11.6279 28.2305 15.8041 12.3556 8.2719 6.1925 1.7609 7.7168 2.3501 0.2073 5.9615 15.2850 2.6082</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">-0.04 0.01 0.11 0.17 0.36 -0.05 -0.01 -0.03 -0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.10 -0.02 -0.05 -0.09 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.06 0.00 0.00 0.00 0.01 0.03 -0.05 -0.02 -0.06 -0.04 -0.02 -0.03 0.05 -0.01 -0.03 0.01 -0.02 0.00 0.03 -0.03 -0.02 0.07 -0.03 -0.01 0.06 -0.03 -0.10 -0.01 0.05 0.09 -0.03 -0.08 -0.23 0.05 0.05 0.02 -0.05 -0.10 -0.31 0.05 -0.03 -0.18 0.00 0.02 0.05 -0.08 0.02 0.05 -0.02 -0.02 -0.05 0.05 -0.02 0.02 0.02 -0.04 -0.03 0.10 -0.03 -0.09 0.01 -0.03 -0.13 -0.04 -0.03 -0.12 0.01 -0.14 -0.32 0.09 0.10 0.12 -0.08 -0.16 -0.46 0.08 -0.04 -0.24 -0.01 0.05 -0.08 0.10 0.11 0.00 0.04 -0.06 0.00 -0.02 -0.01 -0.08 0.10 -0.08 -0.01 0.01 -0.14 0.07 -0.06 -0.03 -0.03 -0.02 -0.02 -0.05 0.03 -0.03 -0.05 0.03 -0.01 -0.05 0.06 0.00 -0.12 0.07 -0.13 0.07 -0.08 -0.02 -0.01 -0.06 0.02 -0.01 0.01 0.00 -0.06 0.06 0.00 -0.03 -0.03 0.01 -0.05 0.04 -0.21 0.14 -0.15 0.07 0.04 -0.01 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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="35">34.96885 34.96885 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">342.04390</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99759 -0.06806 -0.01369 0.06832 0.99747 0.01953 0.01233 -0.02042 0.99972</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01277 0.00954 0.00701</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.26601 0.19875 0.14613</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">661982.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="99">40.70 53.00 80.32 88.99 130.10 158.93 185.12 213.89 236.30 268.47 284.39 307.87 342.97 365.49 411.65 436.19 445.30 479.71 528.83 567.51 588.59 606.58 656.15 660.67 683.77 716.27 760.53 773.08 833.07 898.40 917.78 939.16 959.94 974.29 991.87 1028.22 1048.97 1081.70 1114.04 1121.04 1149.21 1183.14 1255.66 1295.11 1320.72 1345.22 1367.54 1369.21 1388.50 1404.61 1427.50 1431.16 1455.41 1469.27 1472.50 1502.37 1508.17 1571.47 1617.81 1621.21 1672.54 1688.77 1718.04 1796.44 1801.55 1832.49 1856.88 1865.46 1902.25 1965.25 1971.97 1974.36 2009.23 2021.69 2045.03 2087.97 2095.80 2100.07 2111.79 2127.64 2140.59 2147.13 2239.44 2255.07 2274.49 2299.61 2305.13 4246.74 4299.72 4417.19 4470.89 4484.66 4519.99 4539.21 4551.49 4555.40 4557.49 4572.40 4578.70</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.252136</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.271210</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.272154</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.203789</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1792.517726</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1792.498652</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1792.497708</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1792.566072</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">170.187</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">74.279</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">143.886</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.384</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.986</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">168.409</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">68.317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">65.517</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.946</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.422</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.600</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.397</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.651</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.261</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.966</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.689</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.886</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.500</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.261</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.155</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.009</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.815</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.702</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.497</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.399</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.365</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.243</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.539</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.090</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.482</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.983</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.450</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.930</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.423</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.887</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.348</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.778</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.341</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.768</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.305</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.723</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.255</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.664</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.187</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.590</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.168</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.077</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.487</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.183479e-93</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-93.736414</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-215.836071</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.172882e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.237749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">51.204309</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.704155e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.847668</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.767339</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.248644e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.395578</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.331533</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.987422e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.994503</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.105438</scalar>
                     </list>
                  </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">3.7556 4.5254 -0.2701</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8870</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.3340 -162.2069 -139.1967</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-30.1954 -2.9112 3.0903</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9119 -13.9610 9.0491 -30.1954 -2.9112 3.0903</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">169.8526 66.1178 4.4613 32.3995 61.3359 27.3462 -0.8351 -8.3977 7.2559 -1.7876</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5476.2501 -3739.7935 -1329.8401 -581.4547 -21.2835 -182.2559 15.8380 -7.2519 26.4059 -1649.0501 -1048.2483 -839.6041 22.6248 -22.0446 -7.0140</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="182">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="88">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1792.7698619</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.606E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.407E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2521358</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2712101</scalar>
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                        y3="-1.978871"
                        z3="2.968042"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.162561"
                        y3="-0.193695"
                        z3="2.760473"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.170066"
                        y3="2.094443"
                        z3="-0.48377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.746782"
                        y3="2.010507"
                        z3="0.436256"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.833107"
                        y3="4.200581"
                        z3="-0.676671"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.468429"
                        y3="0.65779"
                        z3="-1.779134"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.305153"
                        y3="-0.95082"
                        z3="-2.523413"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.922653"
                        y3="0.192907"
                        z3="-2.549084"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.82615"
                        y3="-1.083709"
                        z3="2.177702"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.96634"
                        y3="-0.643735"
                        z3="-2.677724"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.204463"
                        y3="-1.423283"
                        z3="1.422401"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.778621"
                        y3="-1.182226"
                        z3="-1.022744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.11469999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,23,20,21,16,13,15,11,12,17,14,8,19,7,9,10,1,2,4,6,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2/rA:35ClClNN2N2N2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s3;s7;s3s5;s4s8;s4s9;s3s6;s7;s10;s8;s13;s1s15s16;s12;s2s14;s14;s19;s20;s21s22;s11;s11;s13;s15;s16;s18;s18;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
