<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102733</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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="1.9952"
                        y3="-3.2552"
                        z3="1.5083"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.8071"
                        y3="0.0215"
                        z3="-2.1839"/>
                  <atom elementType="O" id="a3" x3="0.8111" y3="2.9510" z3="0.6753"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.5649"
                        y3="-1.5496"
                        z3="1.5829"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.1304"
                        y3="3.2152"
                        z3="-1.4342"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.4494"
                        y3="0.1084"
                        z3="0.1323"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.0167"
                        y3="1.2939"
                        z3="-0.4286"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.7890"
                        y3="-0.2607"
                        z3="0.2828"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.8212"
                        y3="-0.2707"
                        z3="0.9935"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3115"
                        y3="0.4331"
                        z3="0.9272"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.8175"
                        y3="1.4839"
                        z3="0.0103"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4918"
                        y3="-0.4984"
                        z3="0.9685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7149"
                        y3="-0.3674"
                        z3="-0.1711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0063"
                        y3="2.6619"
                        z3="-0.3558"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1650"
                        y3="-1.5759"
                        z3="0.3732"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5567"
                        y3="0.3556"
                        z3="-1.0243"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.4391"
                        y3="-2.0550"
                        z3="0.0684"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.8309"
                        y3="-0.1235"
                        z3="-1.3290"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.2720"
                        y3="-1.3288"
                        z3="-0.7826"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.8574"
                        y3="-0.9516"
                        z3="0.3328"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.6677"
                        y3="4.0800"
                        z3="0.4805"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.0354"
                        y3="-2.3240"
                        z3="0.4926"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.7118"
                        y3="-0.2244"
                        z3="-0.4930"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.5178"
                        y3="4.2734"
                        z3="1.7180"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.7496"
                        y3="-0.8731"
                        z3="-1.1626"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.0731"
                        y3="-2.9725"
                        z3="-0.1771"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.9303"
                        y3="-2.2469"
                        z3="-1.0045"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.1073"
                        y3="0.8304"
                        z3="1.9267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5805"
                        y3="-2.1949"
                        z3="1.0398"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.2511"
                        y3="1.2987"
                        z3="-1.4697"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.7839"
                        y3="-2.9934"
                        z3="0.4931"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.4801"
                        y3="0.4416"
                        z3="-1.9915"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.2640"
                        y3="-1.7017"
                        z3="-1.0199"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.3123"
                        y3="3.9028"
                        z3="-0.3878"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.0593"
                        y3="4.9742"
                        z3="0.3045"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.5679"
                        y3="0.8474"
                        z3="-0.6129"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.1875"
                        y3="5.1302"
                        z3="1.6029"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.8864"
                        y3="4.4333"
                        z3="2.5982"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.1181"
                        y3="3.3791"
                        z3="1.9159"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.2274"
                        y3="-4.0426"
                        z3="-0.0646"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.7345"
                        y3="-2.7656"
                        z3="-1.5200"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 Cl 2 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.1235999999997</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/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,19,17,18,15,16,27,26,23,25,13,22,20,10,11,12,14,2,1,9,8,7,6,4,5,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,22.2,23.2,25.1,26.1/rA:41ClClOO1O1NN2N2N2CC3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7s10;s4s6s10;s6;s3s5s11;s13;s13;s15;s16;s17s18;s9;s3;s1s20;s20;s21;s2s23;s22;s25s26;s10;s15;s16;s17;s18;s19;s21;s21;s23;s24;s24;s24;s26;s27;/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-17530.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=000102733.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000102733</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 16 16 14 14 14 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 0 0 0 2 2 2 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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="43">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 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 4 5 6 6 6 7 8 8 9 10 10 10 11 13 13 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 23 23 24 24 24 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">22 25 14 21 12 14 7 12 13 11 9 10 20 11 12 28 14 15 16 17 29 18 30 19 31 19 32 33 22 23 24 34 35 26 25 36 37 38 39 27 27 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7265 1.721 1.3472 1.4305 1.2198 1.2184 1.381 1.4087 1.3856 1.2911 1.2532 1.4518 1.4049 1.4836 1.5042 1.0948 1.4764 1.3998 1.3998 1.3949 1.0813 1.395 1.0868 1.3947 1.0862 1.3949 1.0861 1.086 1.3931 1.3931 1.5138 1.0958 1.0958 1.3949 1.3951 1.088 1.0936 1.095 1.0951 1.3946 1.3949 1.087 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">14 7 7 12 6 9 8 8 8 8 11 11 12 7 7 10 4 4 6 6 6 15 3 3 5 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 9 9 22 3 3 3 24 24 34 1 1 20 20 20 25 21 21 21 37 37 38 2 2 23 22 22 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">21 12 13 13 11 10 20 11 12 28 12 28 28 10 14 14 6 10 10 15 16 16 5 11 11 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 22 23 23 24 34 35 34 35 35 20 26 26 25 36 36 37 38 39 38 39 39 23 27 27 27 40 40 26 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">115.3703 113.4449 119.4716 127.0787 106.2175 112.1127 110.1596 108.8266 108.1227 115.9301 100.8344 111.7666 110.2449 115.0037 122.9208 122.0729 129.0116 126.4806 104.4987 120.3315 120.3553 119.3132 129.9248 108.3493 121.7255 120.3494 124.0665 115.5841 120.3357 121.9315 117.7328 119.9964 120.0815 119.922 120.0021 120.0333 119.9646 120.0032 120.0012 119.9957 121.1809 118.5623 120.2568 109.0134 109.4215 109.4781 109.7599 109.8067 109.347 121.4563 118.6781 119.8657 119.8699 119.8951 120.235 110.9758 110.6083 110.5627 108.8642 108.8534 106.8622 120.0163 119.9818 120.0019 120.0047 120.9021 119.0933 120.0011 120.8083 119.1906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">21 21 14 14 14 12 13 7 7 13 13 7 7 12 12 6 6 10 9 9 9 8 8 8 8 12 12 28 28 8 8 11 11 28 28 7 7 10 10 6 6 16 16 6 6 15 15 13 13 29 29 13 13 30 30 15 15 31 31 16 16 32 32 9 9 23 23 9 9 22 22 3 3 3 34 34 34 35 35 35 1 1 20 20 20 20 36 36 2 2 23 23 22 22 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">14 14 21 21 21 7 7 12 12 12 12 13 13 13 13 11 11 9 10 10 10 20 20 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">5 11 24 34 35 11 11 4 10 4 10 15 16 15 16 10 14 20 11 12 28 22 23 7 14 7 14 7 14 4 6 4 6 4 6 3 5 3 5 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 1 26 1 26 25 36 25 36 37 38 39 37 38 39 37 38 39 27 40 27 40 2 27 2 27 26 41 26 41 25 41 25 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-0.0041 -179.7846 -179.9929 -59.9493 59.8724 -0.0948 -179.3492 -178.6933 0.2492 0.493 179.4356 179.148 -0.8882 0.0054 179.9692 -0.1137 -179.5362 179.9496 126.0128 -125.291 -0.959 -89.9796 90.0024 113.823 -66.7491 0.2541 179.682 -116.861 62.5669 64.5999 -114.3782 178.7011 -0.277 -63.0695 117.9524 149.1855 -30.6166 -30.1969 150.001 179.9768 0.0047 0.0126 -179.9595 -179.9713 -0.0151 -0.0071 179.9491 -0.012 179.9912 179.9625 -0.0343 0.0009 179.9901 -179.9571 0.0321 0.0057 -179.9957 -179.9975 0.0011 -0.0002 -179.9988 -179.9893 0.012 -0.0284 179.9715 179.9899 -0.0102 -179.9769 0.0688 0.0053 -179.949 179.9407 -59.1211 59.0468 60.1063 -178.9555 -60.7876 -60.1274 60.8108 178.9786 -179.9812 -0.0011 0.019 179.9991 179.9884 -0.0091 -0.0574 179.945 -179.9796 -0.0028 0.0179 179.9947 -0.0229 179.9999 179.9967 0.0195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">219</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 19701 NPrTT= 100288 LenC2= 15610 LenP2D= 47273.</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= 314 RedAO= T EigKep= 5.37D-04 NBF= 314</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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 29 out of a maximum of 219</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="117">0.00203 0.00474 0.00516 0.00695 0.00916 0.01352 0.01445 0.01595 0.01837 0.01962 0.02039 0.02099 0.02122 0.02128 0.02143 0.02150 0.02154 0.02155 0.02157 0.02157 0.02157 0.02158 0.02162 0.02177 0.02197 0.02303 0.02348 0.02445 0.02470 0.03269 0.05416 0.05472 0.05544 0.05722 0.05808 0.05837 0.07114 0.07761 0.08697 0.11184 0.13536 0.14305 0.14912 0.15655 0.15851 0.15994 0.15998 0.16000 0.16001 0.16005 0.16015 0.16086 0.16155 0.19939 0.21326 0.21754 0.22000 0.22091 0.22274 0.22738 0.23294 0.23548 0.24205 0.24671 0.24868 0.25001 0.25168 0.25461 0.25969 0.26817 0.28380 0.29965 0.30534 0.31154 0.32718 0.33017 0.33505 0.34136 0.34181 0.34226 0.34297 0.34479 0.34580 0.34842 0.35081 0.35163 0.35217 0.35235 0.35260 0.35277 0.35503 0.35755 0.36859 0.37808 0.39549 0.40801 0.41941 0.42243 0.42736 0.42980 0.43763 0.45160 0.46057 0.46339 0.46473 0.46508 0.46571 0.46913 0.47732 0.49103 0.49617 0.54764 0.56250 0.66595 0.77827 0.93873 0.95777</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.44690025D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00116821 0.00000055</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="209">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 R39 R40 R41 R42 R43 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 A64 A65 A66 A67 A68 A69 A70 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 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="209">3.42208 3.43972 2.64172 2.82839 2.36177 2.36436 2.66447 2.69431 2.71356 2.50351 2.44966 2.82211 2.71449 2.86343 2.93916 2.09242 2.80294 2.68097 2.68044 2.66746 2.06280 2.66277 2.06404 2.66985 2.06990 2.67354 2.06985 2.06940 2.68349 2.69087 2.88099 2.08850 2.08833 2.66302 2.64338 2.06692 2.08853 2.08440 2.08431 2.66966 2.66676 2.06597 2.06612 2.02761 1.96459 2.06747 2.25097 1.88989 1.94044 1.99466 1.95257 1.90274 1.93252 1.76680 1.97435 1.92759 1.97452 2.11061 2.19803 2.22652 2.22777 1.82889 2.10261 2.07500 2.10558 2.17409 1.89265 2.21643 2.07757 2.10080 2.10481 2.08310 2.08570 2.11438 2.11042 2.07624 2.09652 2.10618 2.08035 2.09665 2.08351 2.10018 2.09949 2.05894 2.14848 2.07492 1.86270 1.88366 1.88717 1.96860 1.96922 1.88902 2.10602 2.06365 2.11331 2.08274 2.06652 2.13389 1.91183 1.93797 1.93867 1.89234 1.89310 1.88873 2.08298 2.07165 2.12853 2.09148 2.09348 2.09822 2.07536 2.10535 2.10246 -0.01861 3.12808 3.11595 -1.04683 0.99288 0.01036 3.13440 3.13105 -0.01299 0.00931 -3.13473 3.13740 -0.00355 -0.02504 3.11719 -0.00278 -3.13655 3.09195 2.31882 -2.02490 0.09910 2.88712 -0.29934 2.01907 -1.13081 -0.00480 3.12851 -2.06712 1.06619 1.08900 -2.05014 -3.13386 0.01019 -1.03799 2.10605 3.02929 -0.10705 -0.10342 3.04343 -3.14097 0.00261 -0.00002 -3.13963 3.14100 0.00152 0.00004 -3.13943 -0.00023 3.14155 3.13937 -0.00203 0.00020 -3.14066 3.13964 -0.00122 0.00047 -3.14155 -3.14132 -0.00015 -0.00045 3.14157 3.14040 -0.00077 -0.06693 3.09720 3.11758 -0.00147 -3.09117 0.04214 0.00517 3.13848 3.12913 -1.06451 1.03820 1.06352 -3.13012 -1.02741 -1.08379 1.00575 3.10846 -3.12518 0.01937 -0.00560 3.13895 3.13309 -0.00189 0.00011 -3.13487 -3.14018 -0.00371 -0.00515 3.13132 0.00881 -3.12767 -3.13575 0.01096</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="209">3.42217 3.43980 2.64167 2.82837 2.36177 2.36434 2.66446 2.69429 2.71357 2.50351 2.44965 2.82188 2.71450 2.86352 2.93918 2.09248 2.80302 2.68096 2.68043 2.66747 2.06281 2.66278 2.06405 2.66986 2.06990 2.67355 2.06985 2.06941 2.68346 2.69093 2.88102 2.08849 2.08835 2.66300 2.64340 2.06694 2.08854 2.08441 2.08434 2.66966 2.66677 2.06598 2.06612 2.02776 1.96462 2.06743 2.25098 1.88990 1.94055 1.99453 1.95274 1.90295 1.93259 1.76679 1.97408 1.92741 1.97450 2.11061 2.19805 2.22656 2.22774 1.82888 2.10261 2.07498 2.10560 2.17412 1.89267 2.21639 2.07757 2.10082 2.10479 2.08310 2.08572 2.11436 2.11042 2.07626 2.09651 2.10617 2.08037 2.09664 2.08352 2.10018 2.09948 2.05901 2.14841 2.07491 1.86277 1.88357 1.88716 1.96854 1.96926 1.88906 2.10597 2.06365 2.11335 2.08270 2.06656 2.13390 1.91182 1.93798 1.93869 1.89234 1.89310 1.88872 2.08298 2.07163 2.12856 2.09145 2.09348 2.09826 2.07536 2.10534 2.10247 -0.01848 3.12795 3.11650 -1.04637 0.99334 0.01024 3.13448 3.13122 -0.01267 0.00926 -3.13463 3.13735 -0.00355 -0.02486 3.11743 -0.00295 -3.13678 3.09204 2.31890 -2.02463 0.09934 2.88779 -0.29859 2.01973 -1.13009 -0.00446 3.12892 -2.06644 1.06693 1.08850 -2.05080 -3.13408 0.00981 -1.03861 2.10529 3.02928 -0.10732 -0.10350 3.04309 -3.14091 0.00256 -0.00002 -3.13973 3.14093 0.00151 0.00003 -3.13939 -0.00024 3.14150 3.13947 -0.00197 0.00022 -3.14063 3.13960 -0.00125 0.00048 -3.14157 -3.14126 -0.00013 -0.00047 3.14158 3.14037 -0.00076 -0.06684 3.09717 3.11760 -0.00157 -3.09124 0.04210 0.00518 3.13852 3.12854 -1.06511 1.03761 1.06303 -3.13062 -1.02790 -1.08432 1.00522 3.10794 -3.12522 0.01940 -0.00552 3.13910 3.13316 -0.00178 0.00015 -3.13479 -3.14027 -0.00378 -0.00529 3.13121 0.00885 -3.12765 -3.13578 0.01090</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">0.000043 0.000009 0.007030 0.001168</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">-5.592602e-08</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="43">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 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 4 5 6 6 6 7 8 8 9 10 10 10 11 13 13 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 23 23 24 24 24 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">22 25 14 21 12 14 7 12 13 11 9 10 20 11 12 28 14 15 16 17 29 18 30 19 31 19 32 33 22 23 24 34 35 26 25 36 37 38 39 27 27 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8109 1.8202 1.3979 1.4967 1.2498 1.2512 1.41 1.4258 1.436 1.3248 1.2963 1.4934 1.4364 1.5153 1.5553 1.1073 1.4833 1.4187 1.4184 1.4116 1.0916 1.4091 1.0922 1.4128 1.0953 1.4148 1.0953 1.0951 1.42 1.4239 1.5246 1.1052 1.1051 1.4092 1.3988 1.0938 1.1052 1.103 1.103 1.4127 1.4112 1.0933 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">14 7 7 12 6 9 8 8 8 8 11 11 12 7 7 10 4 4 6 6 6 15 3 3 5 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 9 9 22 3 3 3 24 24 34 1 1 20 20 20 25 21 21 21 37 37 38 2 2 23 22 22 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">21 12 13 13 11 10 20 11 12 28 12 28 28 10 14 14 6 10 10 15 16 16 5 11 11 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 22 23 23 24 34 35 34 35 35 20 26 26 25 36 36 37 38 39 38 39 39 23 27 27 27 40 40 26 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">116.1733 112.5627 118.4571 128.971 108.283 111.1791 114.2857 111.8739 109.0189 110.7251 101.2304 113.1219 110.4426 113.1315 120.9289 125.9379 127.5705 127.642 104.7874 120.4705 118.8888 120.6407 124.566 108.4409 126.9924 119.0361 120.3668 120.597 119.353 119.5021 121.1448 120.9184 118.9599 120.1217 120.6752 119.1955 120.1293 119.3765 120.3315 120.292 117.9684 123.099 118.8839 106.725 107.926 108.1267 112.7923 112.8279 108.2331 120.6659 118.2384 121.0835 119.3325 118.4031 122.2626 109.54 111.0376 111.0774 108.4231 108.4667 108.2164 119.3462 118.6968 121.9559 119.8329 119.9476 120.2193 118.9094 120.628 120.462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">21 21 14 14 14 12 13 7 7 13 13 7 7 12 12 6 6 10 9 9 9 8 8 8 8 12 12 28 28 8 8 11 11 28 28 7 7 10 10 6 6 16 16 6 6 15 15 13 13 29 29 13 13 30 30 15 15 31 31 16 16 32 32 9 9 23 23 9 9 22 22 3 3 3 34 34 34 35 35 35 1 1 20 20 20 20 36 36 2 2 23 23 22 22 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">14 14 21 21 21 7 7 12 12 12 12 13 13 13 13 11 11 9 10 10 10 20 20 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">5 11 24 34 35 11 11 4 10 4 10 15 16 15 16 10 14 20 11 12 28 22 23 7 14 7 14 7 14 4 6 4 6 4 6 3 5 3 5 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 1 26 1 26 25 36 25 36 37 38 39 37 38 39 37 38 39 27 40 27 40 2 27 2 27 26 41 26 41 25 41 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-1.0662 179.2259 178.5311 -59.9791 56.888 0.5935 179.5877 179.396 -0.7443 0.5334 -179.6069 179.76 -0.2037 -1.4347 178.6016 -0.1594 -179.7112 177.1556 132.8588 -116.0185 5.678 165.4196 -17.1508 115.6844 -64.7904 -0.2748 179.2503 -118.4371 61.0881 62.3952 -117.4644 -179.5567 0.5837 -59.4725 120.6679 173.5653 -6.1335 -5.9256 174.3755 -179.9644 0.1493 -0.0014 -179.8876 179.966 0.0872 0.0024 -179.8764 -0.0133 179.9975 179.8727 -0.1165 0.0113 -179.9467 179.888 -0.07 0.0268 -179.9974 -179.9842 -0.0083 -0.0257 179.9984 179.9319 -0.044 -3.8351 177.4566 178.6241 -0.0843 -177.111 2.4146 0.2963 179.8219 179.286 -60.9918 59.4847 60.935 -179.3428 -58.8663 -62.0968 57.6254 178.1019 -179.0597 1.1099 -0.3208 179.8488 179.5131 -0.1085 0.0065 -179.6151 -179.9189 -0.2125 -0.2949 179.4115 0.5046 -179.2023 -179.6654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.9952"
                                 y3="-3.2552"
                                 z3="1.5083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.8071"
                                 y3="0.0215"
                                 z3="-2.1839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.8111" y3="2.9510" z3="0.6753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.5649"
                                 y3="-1.5496"
                                 z3="1.5829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.1304"
                                 y3="3.2152"
                                 z3="-1.4342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.4494"
                                 y3="0.1084"
                                 z3="0.1323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.0167"
                                 y3="1.2939"
                                 z3="-0.4286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.7890"
                                 y3="-0.2607"
                                 z3="0.2828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.8212"
                                 y3="-0.2707"
                                 z3="0.9935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3115"
                                 y3="0.4331"
                                 z3="0.9272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.8175"
                                 y3="1.4839"
                                 z3="0.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4918"
                                 y3="-0.4984"
                                 z3="0.9685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7149"
                                 y3="-0.3674"
                                 z3="-0.1711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.0063"
                                 y3="2.6619"
                                 z3="-0.3558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.1650"
                                 y3="-1.5759"
                                 z3="0.3732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.5567"
                                 y3="0.3556"
                                 z3="-1.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.4391"
                                 y3="-2.0550"
                                 z3="0.0684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.8309"
                                 y3="-0.1235"
                                 z3="-1.3290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.2720"
                                 y3="-1.3288"
                                 z3="-0.7826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.8574"
                                 y3="-0.9516"
                                 z3="0.3328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.6677"
                                 y3="4.0800"
                                 z3="0.4805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.0354"
                                 y3="-2.3240"
                                 z3="0.4926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.7118"
                                 y3="-0.2244"
                                 z3="-0.4930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.5178"
                                 y3="4.2734"
                                 z3="1.7180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.7496"
                                 y3="-0.8731"
                                 z3="-1.1626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.0731"
                                 y3="-2.9725"
                                 z3="-0.1771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.9303"
                                 y3="-2.2469"
                                 z3="-1.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.1073"
                                 y3="0.8304"
                                 z3="1.9267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5805"
                                 y3="-2.1949"
                                 z3="1.0398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.2511"
                                 y3="1.2987"
                                 z3="-1.4697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.7839"
                                 y3="-2.9934"
                                 z3="0.4931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.4801"
                                 y3="0.4416"
                                 z3="-1.9915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.2640"
                                 y3="-1.7017"
                                 z3="-1.0199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.3123"
                                 y3="3.9028"
                                 z3="-0.3878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.0593"
                                 y3="4.9742"
                                 z3="0.3045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.5679"
                                 y3="0.8474"
                                 z3="-0.6129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.1875"
                                 y3="5.1302"
                                 z3="1.6029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.8864"
                                 y3="4.4333"
                                 z3="2.5982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.1181"
                                 y3="3.3791"
                                 z3="1.9159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.2274"
                                 y3="-4.0426"
                                 z3="-0.0646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.7345"
                                 y3="-2.7656"
                                 z3="-1.5200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.1235999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,19,17,18,15,16,27,26,23,25,13,22,20,10,11,12,14,2,1,9,8,7,6,4,5,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,22.2,23.2,25.1,26.1/rA:41ClClOO1O1NN2N2N2CC3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7s10;s4s6s10;s6;s3s5s11;s13;s13;s15;s16;s17s18;s9;s3;s1s20;s20;s21;s2s23;s22;s25s26;s10;s15;s16;s17;s18;s19;s21;s21;s23;s24;s24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.236961 0.000000 6.372825 6.458871 0.000000 3.948284 8.426359 5.169576 0.000000 7.419067 6.783486 2.325127 5.819278 0.000000 5.741224 8.575671 4.359597 2.373930 4.181374 0.000000 6.367200 8.118616 3.458472 3.512228 2.874153 1.381032 0.000000 3.453085 5.598712 3.235670 2.982007 3.984378 3.262839 3.285548 0.000000 3.033568 5.105747 3.391298 3.667240 4.674823 4.373032 4.381760 1.253248 0.000000 4.388861 6.876454 2.768304 2.435581 3.653640 2.303891 2.342408 1.451795 2.246806 0.000000 5.710898 7.130109 2.290621 3.497685 2.357135 2.137752 1.291051 2.387201 3.317837 1.483551 0.000000 4.477778 7.967551 4.157845 1.219776 4.627872 1.408700 2.332327 2.393477 3.320910 1.504163 2.302681 0.000000 6.615513 9.740179 5.675636 3.016059 5.222938 1.385614 2.389583 4.527971 5.658096 3.664723 3.443130 2.501604 0.000000 6.518661 6.641482 1.347178 4.891270 1.218396 3.567540 2.432783 3.095465 3.709516 2.589746 1.476401 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8.753033 4.690645 0.000000 8.283885 10.164089 5.740818 4.964559 4.544711 2.688743 2.465047 5.559280 6.738190 4.691998 3.743569 4.097331 2.179395 4.595369 3.415702 1.086835 3.876132 2.130309 3.385247 7.670960 6.824302 8.370643 8.165877 8.051601 9.264104 9.444907 9.853212 5.378282 4.353451 0.000000 7.849431 12.272214 8.880491 4.590445 8.615292 4.568395 5.781200 7.121439 8.093271 6.471206 6.704061 4.987299 3.408489 8.129189 2.155115 3.876122 1.086210 3.399792 2.153264 8.880693 10.274215 8.844668 9.940225 11.100675 10.871598 9.879780 10.844084 6.992885 2.406544 4.962276 0.000000 9.886639 12.295885 8.159075 6.395342 6.951412 4.568161 4.805311 7.648888 8.850377 6.824259 6.095788 5.876082 3.408030 7.036713 3.875797 2.154609 3.399982 1.086142 2.153848 9.722771 9.259340 10.215872 10.322978 10.459698 11.336740 11.239135 11.764329 7.491064 4.954553 2.444450 4.296179 0.000000 9.723062 13.235481 9.472516 6.267172 8.673857 5.271091 6.071031 8.283980 9.415009 7.528999 7.264071 6.222536 3.885477 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10.845285 4.618347 2.157613 5.878603 4.374985 1.095124 5.497287 6.755405 6.592775 4.110863 8.758326 8.372303 11.039870 10.771357 11.925664 2.496119 3.062615 3.606474 1.780207 1.758964 0.000000 2.841959 4.848071 7.818504 6.517672 8.575657 7.864428 8.221892 5.123090 4.597456 6.451137 7.483236 6.807195 8.752061 7.934692 8.758348 9.870441 9.869623 10.868645 10.868194 3.404278 8.533805 2.164468 3.876599 8.675036 3.394706 1.087004 2.145232 6.819166 8.099197 10.118733 10.081566 11.767393 11.766252 8.179330 9.564297 4.964642 9.380949 9.187582 7.761093 0.000000 4.836597 2.866001 7.857399 8.024206 8.377015 8.829847 8.817698 5.829458 5.277890 7.264612 7.957938 7.971966 9.841852 7.985606 10.148876 10.765519 11.308285 11.864892 12.114627 3.873134 8.209939 3.395690 3.406427 8.389239 2.163173 2.146261 1.086981 7.677082 9.677164 10.781154 11.695213 12.637440 13.051551 7.580296 9.224467 4.309380 8.864726 9.142845 7.510546 2.453624 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2223831 0.0937476 0.0757116</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.12869 -0.11662 -0.07037 -0.06274 -0.05492 -0.04099 -0.02415 0.00215 0.00617 0.01687 0.05374 0.06655 0.07705 0.07950 0.08407 0.09980 0.10100 0.10966 0.11596 0.12409 0.13046 0.13290 0.14054 0.14439 0.14749 0.15289 0.15688 0.16128 0.16512 0.16782 0.17270 0.17734 0.18408 0.18602 0.18962 0.20085 0.21150 0.22107 0.22402 0.22648 0.23587 0.23794 0.24026 0.24714 0.25565 0.25747 0.25984 0.26163 0.26935 0.27226 0.27829 0.28342 0.28772 0.29900 0.30575 0.31114 0.31636 0.31818 0.32612 0.32776 0.33309 0.33540 0.33601 0.33968 0.35381 0.35701 0.36073 0.36421 0.36617 0.37516 0.37622 0.37948 0.38135 0.38841 0.39137 0.39798 0.39886 0.40432 0.40908 0.41127 0.41863 0.42489 0.42728 0.43849 0.44352 0.44686 0.45521 0.45675 0.46393 0.47239 0.48601 0.49020 0.49572 0.50548 0.51205 0.51502 0.51852 0.53029 0.54275 0.55808 0.56974 0.57793 0.58792 0.59756 0.60248 0.60806 0.62007 0.62303 0.63790 0.64091 0.64843 0.65260 0.65421 0.66196 0.68652 0.68920 0.69461 0.70602 0.71790 0.72464 0.73692 0.74676 0.76072 0.77173 0.78373 0.79455 0.80149 0.83256 0.84091 0.85043 0.85271 0.87594 0.89204 0.90073 0.90875 0.91462 0.92829 0.92960 0.93868 0.94805 0.96260 0.96657 0.97246 0.98816 0.99719 1.00312 1.02818 1.03193 1.03813 1.05133 1.06325 1.06428 1.07169 1.09599 1.11251 1.14152 1.14849 1.16996 1.20180 1.22135 1.25299 1.27128 1.28896 1.29623 1.35772 1.37203 1.40504 1.43798 1.45228 1.46759 1.49344 1.49932 1.65738 1.70626 1.75545 5.85908 5.87071 5.88903 5.89071 5.89882 5.91324 8.80251 8.89049 22.24724 22.28655 22.37740 22.46109 22.48104 22.50966 22.55609 22.55947 22.56130 22.59206 22.61583 22.63854 22.64402 22.66438 22.66767 22.68786 22.78060 22.78895 31.40320 31.46225 31.50850 31.52576 41.49793 41.52326 41.53584 217.71475 217.81105</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="314">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <matrix cols="314"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2087 2.1894 11.9236</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9852 5.9504 -16.9356 3.2087 2.1894 11.9236</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-255.4459 68.8959 17.2197 6.9693 -39.1975 -31.3875 -66.9266 19.1154 29.6157 20.5742</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12033.2599 -4171.5040 -1410.1204 67.0144 411.3442 137.9538 205.1065 179.4151 92.4058 -2494.5157 -2386.6007 -1039.0589 40.1368 12.0758 2.9004</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"
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                                 x3="4.24439"
                                 y3="-0.443196"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.956985"
                                 y3="-2.664842"
                                 z3="-3.393694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.89477"
                                 y3="2.795868"
                                 z3="0.983489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.637735"
                                 y3="-1.903129"
                                 z3="0.98763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.740853"
                                 y3="3.943981"
                                 z3="-0.245694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.611733"
                                 y3="0.087372"
                                 z3="0.061862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.229939"
                                 y3="1.432539"
                                 z3="-0.11924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.766142"
                                 y3="-0.165065"
                                 z3="0.122734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.751032"
                                 y3="-0.483504"
                                 z3="0.903109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.415726"
                                 y3="0.300447"
                                 z3="0.908048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.998315"
                                 y3="1.581187"
                                 z3="0.345634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.593621"
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                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.1235999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,19,17,18,15,16,27,26,23,25,13,22,20,10,11,12,14,2,1,9,8,7,6,4,5,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,22.2,23.2,25.1,26.1/rA:41ClClOO1O1NN2N2N2CC3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7s10;s4s6s10;s6;s3s5s11;s13;s13;s15;s16;s17s18;s9;s3;s1s20;s20;s21;s2s23;s22;s25s26;s10;s15;s16;s17;s18;s19;s21;s21;s23;s24;s24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
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8.560413 3.448353 3.445188 2.181258 2.182596 1.095077 10.571540 11.010489 11.904481 10.384208 12.125478 11.551502 12.938895 12.782664 8.330993 4.351020 4.355259 2.515524 2.516937 0.000000 5.900128 8.008877 2.116572 7.264384 2.751322 6.241155 5.101483 4.646525 4.894611 4.765975 4.057785 6.190800 7.509033 2.716488 8.704918 7.744078 9.932231 9.108976 10.122922 5.407127 1.105189 5.888879 5.977437 2.202536 6.878549 6.814004 7.275737 4.915458 8.789052 7.008931 10.856248 9.484445 11.163640 0.000000 6.240950 9.385104 2.119103 7.308783 2.699708 6.215768 5.048259 5.200868 5.392755 4.832460 4.056986 6.219002 7.452779 2.697226 8.669039 7.641470 9.874124 8.993181 10.029238 6.235773 1.105095 6.657709 7.057084 2.202901 8.099524 7.769007 8.440119 4.683271 8.785523 6.884532 10.810952 9.343071 11.060462 1.790796 0.000000 4.982964 2.949915 5.087035 4.457099 6.156456 5.074022 5.265705 2.469800 2.739665 3.875855 4.643662 4.285435 6.082532 5.249557 6.434958 7.049480 7.651556 8.169371 8.445378 2.169247 6.090542 3.432475 1.093768 6.298454 2.187789 3.929260 3.458946 4.569038 5.993490 7.095167 8.135648 8.987625 9.429637 5.979328 7.056366 0.000000 5.108200 8.974709 3.395654 8.404748 4.916328 7.910612 6.955807 5.820548 5.490918 5.974314 5.733592 7.521682 9.284458 4.586087 10.348823 9.713970 11.666294 11.110999 12.022010 5.872015 2.161676 5.757581 6.817751 1.105200 7.528444 6.602136 7.454486 5.671030 10.248343 9.070032 12.508737 11.574149 13.092913 2.546600 2.554485 7.190576 0.000000 4.149596 8.813188 2.685447 7.108666 4.678536 6.865367 6.096509 4.903340 4.459267 4.817196 4.837807 6.323550 8.257461 4.002457 9.209763 8.839780 10.553906 10.234316 11.025389 5.146520 2.179050 5.085123 6.314974 1.103019 7.215940 6.190886 7.187007 4.266584 9.021016 8.326938 11.334033 10.800217 12.105158 3.116401 2.548207 6.673671 1.791267 0.000000 3.599283 7.321015 2.673447 7.044941 4.705553 6.874330 6.129317 4.293934 3.822443 4.733731 4.826174 6.279143 8.294796 4.007680 9.228489 8.917502 10.593810 10.325172 11.097958 4.086433 2.179512 4.010221 5.066023 1.102969 5.800666 4.927209 5.764448 4.501951 9.007970 8.420785 11.361899 10.913191 12.186985 2.555870 3.116770 5.508982 1.791718 1.787127 0.000000 2.885599 4.966043 6.949227 7.855610 9.016758 9.040850 9.057452 5.709134 4.619601 6.918088 7.934252 7.873060 10.308332 8.000267 10.623717 11.394063 11.965560 12.646549 12.917688 3.450576 7.257109 2.172393 3.928944 6.338569 3.427992 1.093265 2.177084 6.786288 9.948848 11.339090 12.348838 13.503561 13.951395 7.401011 8.284012 5.022462 6.832320 6.475993 5.288956 0.000000 4.950951 2.918414 7.860293 8.154509 9.524302 9.245172 9.346345 6.066947 5.371840 7.507939 8.423267 8.215251 10.346407 8.615517 10.580681 11.376483 11.805345 12.515554 12.722026 3.937681 8.288417 3.434648 3.445479 7.726908 2.182889 2.179737 1.093342 7.733531 9.949804 11.380225 12.139847 13.346733 13.688529 8.151850 9.385525 4.361275 8.253917 8.108399 6.632576 2.515750 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2031428 0.0871060 0.0711631</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= 294 294 294 294 294 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 19701 NPrTT= 100288 LenC2= 15388 LenP2D= 46273.</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= 314 RedAO= T EigKep= 6.13D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 293 293 293 293 293 MxSgAt= 41 MxSgA2= 41.</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">-2056.85866861157</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.00498498510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.853683626478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.84008076019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.835095775094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.27426167389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.434180913696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.28147536030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007213686415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36385119353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082375833233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36817133925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004320145713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36858310389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411764644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36873546339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152359496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36875254703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017083644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36892768667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175139644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36892932167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001635000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36892611907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003202602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36893672986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010610784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36893759181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000861955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36893762281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36893762426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36893762439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.36893762444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-2057.36893762</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">2.051769798876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.011348497775e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.367276161854e+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">IVT=      318188 IEndB=      318188 NGot=   402653184 MDV=   402450547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450547 LenY=   402351510</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.94251934e-01 5.45680842e-01 4.93850230e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 17 8 8 8 7 7 7 7 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025944442 -0.020377965 0.024351995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026877131 0.023256035 -0.026180549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007387340 -0.006916813 0.020648527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005832641 -0.039403484 0.023399164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006865250 0.035618234 -0.039903488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001715066 -0.010340070 0.003686479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016837750 0.007000345 -0.013141326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029151881 0.001607281 -0.021208493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020808098 0.004747257 0.032165483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009520875 0.009195892 0.005788128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029770040 0.023674513 0.005846533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260331 0.017654278 -0.010623588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016090657 -0.006644168 -0.002671921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034653440 -0.040680335 0.008800263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002704300 -0.017519527 0.009924877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003462963 0.015050023 -0.010635323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003690579 -0.001560450 -0.000901548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002043797 0.002726363 -0.002620651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015441699 -0.006525415 -0.003234410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017802141 -0.005006515 -0.005011248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023869358 0.026133157 0.001733164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017840126 0.002698995 -0.011660242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004421579 0.011018882 -0.004514841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001795234 -0.006496217 0.006327509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018776606 -0.014589725 0.018792553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004532549 -0.004836411 -0.001416057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009022312 -0.008560329 -0.005326247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008232793 0.000737927 0.006342227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009696707 0.001872978 0.003335925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006387900 0.002932337 0.000827680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535777 -0.005145946 0.002930592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002667852 0.003875395 -0.003773678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006246814 -0.002210906 -0.001577720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834616 0.000511896 -0.008058350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004014866 0.004222126 -0.005226539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001580666 0.004280690 -0.000083119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003366902 0.005016953 -0.001495490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003016320 0.002854821 0.004974080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004959306 -0.004185090 0.000646699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001245461 -0.004621982 0.001649252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004035205 -0.001065030 -0.002906304</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040680335</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013750906</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">-2057.41822449500</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41824310495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018609951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41824515046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002045506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830332485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058174391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830659188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003267030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830161981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004972069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830969570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008075894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830978321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830978647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830978656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830978660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830978659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-2057.41830979</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.049602639113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.963863555219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.294073079959e+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">IVT=      318188 IEndB=      318188 NGot=   402653184 MDV=   402450547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450547 LenY=   402351510</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">Fock matrices will be formed incrementally for  20 cycles.</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="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                     <array dataType="xsd:string" dictRef="x:label" size="314">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V 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="314">-100.722955 -100.719711 -18.819727 -18.787532 -18.774329 -14.107946 -14.084321 -14.076686 -14.075206 -10.048155 -10.043583 -9.996162 -9.992977 -9.985611 -9.978211 -9.976875 -9.969057 -9.967049 -9.952695 -9.950606 -9.947472 -9.917012 -9.916647 -9.915740 -9.915647 -9.914592 -9.901294 -9.201745 -9.198668 -7.027850 -7.024606 -7.013960 -7.012894 -7.010649 -7.010225 -1.023069 -1.014526 -0.979318 -0.974364 -0.944345 -0.847822 -0.832168 -0.812487 -0.779842 -0.774845 -0.761708 -0.723971 -0.717872 -0.693441 -0.688117 -0.683544 -0.652084 -0.630704 -0.603380 -0.581563 -0.574509 -0.553232 -0.543773 -0.534514 -0.511009 -0.500158 -0.489589 -0.473942 -0.473726 -0.469321 -0.448238 -0.445812 -0.436102 -0.426657 -0.423587 -0.414889 -0.411241 -0.408307 -0.406786 -0.396789 -0.394906 -0.391232 -0.382461 -0.376293 -0.367779 -0.360424 -0.357998 -0.356342 -0.350358 -0.344739 -0.334754 -0.333082 -0.332171 -0.325232 -0.316055 -0.315422 -0.288692 -0.286707 -0.286166 -0.283017 -0.273540 -0.269543 -0.264810 -0.248686 -0.238956 -0.236854 -0.233189 -0.214427 -0.211393 -0.139294 -0.130204 -0.078310 -0.072619 -0.049980 -0.047068 -0.035828 -0.029246 -0.027229 0.004494 0.037720 0.063482 0.069724 0.076754 0.081218 0.095073 0.097447 0.098166 0.105039 0.113498 0.126547 0.127013 0.131390 0.135158 0.136991 0.143188 0.150852 0.155252 0.160332 0.161882 0.168802 0.173532 0.177683 0.180288 0.181197 0.187373 0.197519 0.203392 0.211453 0.220451 0.221995 0.232181 0.233486 0.237227 0.242179 0.249178 0.252033 0.254154 0.260023 0.267195 0.270721 0.274254 0.281147 0.286377 0.295450 0.299181 0.306666 0.312203 0.320100 0.323422 0.327997 0.331549 0.334687 0.344612 0.345759 0.347744 0.350479 0.357204 0.362317 0.368261 0.369215 0.371886 0.377163 0.377478 0.379414 0.382114 0.387877 0.391892 0.399634 0.402031 0.405187 0.414707 0.421017 0.425499 0.426843 0.433635 0.442986 0.448232 0.452172 0.466696 0.472787 0.477692 0.481535 0.484472 0.489029 0.497942 0.503649 0.516219 0.529652 0.552946 0.559436 0.572863 0.578364 0.581832 0.585258 0.598768 0.609199 0.614228 0.617913 0.622324 0.627419 0.635801 0.648320 0.654314 0.672170 0.680473 0.695333 0.699388 0.710357 0.715556 0.724190 0.743928 0.751704 0.766296 0.775546 0.786975 0.801063 0.821545 0.829666 0.852562 0.858608 0.872314 0.888529 0.890475 0.900212 0.915604 0.919313 0.924216 0.936400 0.947602 0.959475 0.964549 0.969305 0.978763 0.986251 0.993284 1.018350 1.032111 1.042251 1.054725 1.063013 1.072888 1.084412 1.107992 1.129588 1.133604 1.139790 1.163111 1.185104 1.215809 1.253685 1.269201 1.275386 1.300330 1.346890 1.364605 1.382266 1.417219 1.435566 1.464096 1.490715 1.493738 1.659043 1.690216 1.733109 5.858825 5.868068 5.889400 5.891964 5.897903 5.905711 8.766007 8.835134 22.215959 22.276029 22.363359 22.441185 22.479810 22.486405 22.541894 22.544054 22.549026 22.588204 22.611161 22.620221 22.623099 22.640573 22.647732 22.672263 22.738529 22.761638 31.391890 31.455459 31.499596 31.533605 41.496693 41.517461 41.535662 217.665459 217.740366</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="314">137.016894 137.016881 29.115620 29.116668 29.116982 22.044355 22.045847 22.046800 22.044892 15.955757 15.955747 15.955624 15.956279 15.951815 15.954029 15.953190 15.956452 15.959698 15.954958 15.954794 15.953570 15.955746 15.955671 15.954354 15.954607 15.956101 15.956457 21.398423 21.398164 20.478927 20.478933 20.497589 20.498594 20.497693 20.497812 2.328651 2.267926 2.114336 2.491228 2.811288 1.795005 1.883346 2.452864 1.910974 1.991863 2.293307 1.723863 1.621801 1.826900 1.640356 2.155162 1.888041 1.689870 1.620573 1.613165 1.630837 1.624473 1.780058 1.656252 1.593726 1.427461 1.590141 1.498245 1.512253 1.425494 1.396454 1.201730 1.593985 1.469846 1.459062 2.272828 2.033946 1.710032 1.464204 1.331664 1.690219 1.503148 1.305821 1.703417 1.597081 1.548264 1.437041 1.455445 1.690574 1.744583 1.295842 1.681304 1.480275 1.310765 1.965092 1.456373 2.161126 2.251596 2.177704 2.416962 1.567036 2.118282 1.581238 2.349252 2.108580 1.142864 2.189334 1.593449 1.979517 1.928958 2.083650 1.947442 1.626361 1.815745 1.392538 2.559003 2.838171 1.954139 2.268093 2.530048 2.426279 1.925662 1.342219 1.523953 1.635663 1.581068 1.461599 1.387497 2.020126 1.227201 1.322051 1.783050 1.485481 1.680568 1.516465 1.426657 1.465162 1.710061 1.479999 1.728325 1.527805 1.701638 1.640682 1.277774 1.871640 2.056713 1.712645 1.272377 1.536121 1.609774 1.796966 1.499641 1.543653 1.548893 1.277028 1.655971 1.535469 1.381561 1.475647 1.428077 1.418974 1.581403 1.423109 1.610175 1.924303 1.601004 1.499309 1.579919 1.574250 1.594302 1.746001 1.546430 1.616444 1.648624 1.921733 1.983189 1.765976 1.937927 1.887132 1.867374 2.113760 1.903117 1.698196 1.973605 1.709736 2.086228 1.980840 2.093214 1.794887 2.558097 2.217921 2.003804 2.415903 1.957085 1.872264 2.187685 1.936732 2.081238 1.574525 2.102160 1.615448 2.223100 2.540669 2.639689 2.966393 2.083390 2.735625 2.864990 2.216217 2.118716 2.183493 2.317927 3.076031 2.223951 2.261098 2.543473 3.050542 2.184045 2.367913 2.897412 2.029829 2.237251 2.364036 2.565851 3.022949 2.682973 2.664731 2.694763 2.757779 2.624592 2.557047 2.694199 2.579867 2.499416 2.471182 2.503820 2.785903 2.611509 2.732130 2.944617 2.779931 2.751174 2.863522 2.897927 2.854916 2.764395 2.939578 2.967304 2.881937 2.881120 2.949686 2.945749 2.931159 2.839060 2.919123 3.024326 2.883677 2.783469 2.871983 2.614919 2.730754 2.814968 3.147907 2.715200 3.148045 2.818238 3.146925 3.259900 2.611166 2.737939 3.028668 2.789865 2.940787 3.109649 2.987292 3.147952 3.762400 4.045680 3.720521 3.429610 4.009991 5.055315 5.104670 5.347356 16.518089 16.515940 16.530449 16.567795 16.573902 16.511103 34.849988 34.877340 57.409950 57.410507 57.417616 57.404957 57.405115 57.405945 57.406790 57.408919 57.406035 57.399148 57.387339 57.394762 57.392563 57.394385 57.384728 57.396419 57.383477 57.381588 80.092932 80.088569 80.048080 80.044580 105.848823 105.843331 105.841043 561.891747 561.974694</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.049602639113D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19441.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T16:52:36.000+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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O O N N N N C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.040419 0.006260 -0.227886 -0.157000 -0.186385 -0.229218 0.064005 0.017476 -0.045018 -0.469622 0.007733 0.156657 0.417937 0.171507 -0.344624 -0.391538 -0.242754 -0.209254 -0.243504 0.492057 -0.227200 -0.422546 -0.324877 -0.679964 -0.140227 -0.177373 -0.209461 0.327994 0.302549 0.282949 0.235926 0.236478 0.235688 0.229493 0.234331 0.255753 0.221689 0.231910 0.234417 0.263369 0.261853</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="99">-14.10795 -14.08432 -14.07669 -14.07521 -10.04816 -10.04358 -9.99616 -9.99298 -9.98561 -9.97821 -9.97687 -9.96906 -9.96705 -9.95269 -9.95061 -9.94747 -9.91701 -9.91665 -9.91574 -9.91565 -9.91459 -9.90129 -9.20175 -9.19867 -7.02785 -7.02461 -7.01396 -7.01289 -7.01065 -7.01022 -1.02307 -1.01453 -0.97932 -0.97436 -0.94434 -0.84782 -0.83217 -0.81249 -0.77984 -0.77484 -0.76171 -0.72397 -0.71787 -0.69344 -0.68812 -0.68354 -0.65208 -0.63070 -0.60338 -0.58156 -0.57451 -0.55323 -0.54377 -0.53451 -0.51101 -0.50016 -0.48959 -0.47394 -0.47373 -0.46932 -0.44824 -0.44581 -0.43610 -0.42666 -0.42359 -0.41489 -0.41124 -0.40831 -0.40679 -0.39679 -0.39491 -0.39123 -0.38246 -0.37629 -0.36778 -0.36042 -0.35800 -0.35634 -0.35036 -0.34474 -0.33475 -0.33308 -0.33217 -0.32523 -0.31605 -0.31542 -0.28869 -0.28671 -0.28617 -0.28302 -0.27354 -0.26954 -0.26481 -0.24869 -0.23896 -0.23685 -0.23319 -0.21443 -0.21139</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.13929 -0.13020 -0.07831 -0.07262 -0.04998 -0.04707 -0.03583 -0.02925 -0.02723 0.00449 0.03772 0.06348 0.06972 0.07675 0.08122 0.09507 0.09745 0.09817 0.10504 0.11350 0.12655 0.12701 0.13139 0.13516 0.13699 0.14319 0.15085 0.15525 0.16033 0.16188 0.16880 0.17353 0.17768 0.18029 0.18120 0.18737 0.19752 0.20339 0.21145 0.22045 0.22200 0.23218 0.23349 0.23723 0.24218 0.24918 0.25203 0.25415 0.26002 0.26719 0.27072 0.27425 0.28115 0.28638 0.29545 0.29918 0.30667 0.31220 0.32010 0.32342 0.32800 0.33155 0.33469 0.34461 0.34576 0.34774 0.35048 0.35720 0.36232 0.36826 0.36921 0.37189 0.37716 0.37748 0.37941 0.38211 0.38788 0.39189 0.39963 0.40203 0.40519 0.41471 0.42102 0.42550 0.42684 0.43364 0.44299 0.44823 0.45217 0.46670 0.47279 0.47769 0.48153 0.48447 0.48903 0.49794 0.50365 0.51622 0.52965 0.55295 0.55944 0.57286 0.57836 0.58183 0.58526 0.59877 0.60920 0.61423 0.61791 0.62232 0.62742 0.63580 0.64832 0.65431 0.67217 0.68047 0.69533 0.69939 0.71036 0.71556 0.72419 0.74393 0.75170 0.76630 0.77555 0.78697 0.80106 0.82155 0.82967 0.85256 0.85861 0.87231 0.88853 0.89048 0.90021 0.91560 0.91931 0.92422 0.93640 0.94760 0.95947 0.96455 0.96930 0.97876 0.98625 0.99328 1.01835 1.03211 1.04225 1.05473 1.06301 1.07289 1.08441 1.10799 1.12959 1.13360 1.13979 1.16311 1.18510 1.21581 1.25369 1.26920 1.27539 1.30033 1.34689 1.36460 1.38227 1.41722 1.43557 1.46410 1.49072 1.49374 1.65904 1.69022 1.73311 5.85882 5.86807 5.88940 5.89196 5.89790 5.90571 8.76601 8.83513 22.21596 22.27603 22.36336 22.44119 22.47981 22.48641 22.54189 22.54405 22.54903 22.58820 22.61116 22.62022 22.62310 22.64057 22.64773 22.67226 22.73853 22.76164 31.39189 31.45546 31.49960 31.53360 41.49669 41.51746 41.53566 217.66546 217.74037</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O O N N N N C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.001331 -0.035597 -0.268947 -0.179618 -0.218424 -0.259931 0.032940 -0.048327 -0.040852 -0.391349 0.044958 0.165453 0.426256 0.186935 -0.345732 -0.375531 -0.219312 -0.200972 -0.243024 0.304635 -0.216420 -0.304409 -0.228337 -0.669530 -0.090576 -0.186559 -0.216589 0.311361 0.296642 0.288652 0.231131 0.232483 0.232783 0.233661 0.233372 0.302241 0.212576 0.232840 0.235916 0.266666 0.267205</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.95429364e-01 1.50753947e-01 2.81525278e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2760 0.3832 0.7156</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.8961 -11.2794 -14.6167 7.3296 5.1438 7.7597</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2057.4183098</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.81E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.59E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.2531083,-8.3859464,-10.8671619,5.4493642,3.8243198,5.7691474</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H14Cl2N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8954294 0.1507539 0.2815253</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        x3="4.24439029"
                        y3="-0.44319552"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000556 0.000010306 0.000017964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004069 -0.000003409 -0.000024953</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018558 -0.000002887 0.000001539</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.1235999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,19,17,18,15,16,27,26,23,25,13,22,20,10,11,12,14,2,1,9,8,7,6,4,5,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,22.2,23.2,25.1,26.1/rA:41ClClOO1O1NN2N2N2CC3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7s10;s4s6s10;s6;s3s5s11;s13;s13;s15;s16;s17s18;s9;s3;s1s20;s20;s21;s2s23;s22;s25s26;s10;s15;s16;s17;s18;s19;s21;s21;s23;s24;s24;s24;s26;s27;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102733</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H14Cl2N4O3)]</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="4.24439"
                        y3="-0.4432"
                        z3="2.62884"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.95699"
                        y3="-2.66484"
                        z3="-3.39369"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.89477"
                        y3="2.79587"
                        z3="0.98349"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.63774"
                        y3="-1.90313"
                        z3="0.98763"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.74085"
                        y3="3.94398"
                        z3="-0.24569"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.61173"
                        y3="0.08737"
                        z3="0.06186"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.22994"
                        y3="1.43254"
                        z3="-0.11924"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.76614"
                        y3="-0.16507"
                        z3="0.12273"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.75103"
                        y3="-0.4835"
                        z3="0.90311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.41573"
                        y3="0.30045"
                        z3="0.90805"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.99832"
                        y3="1.58119"
                        z3="0.34563"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.59362"
                        y3="-0.69087"
                        z3="0.68685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.92344"
                        y3="-0.31462"
                        z3="-0.36217"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3199"
                        y3="2.89939"
                        z3="0.29931"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.34998"
                        y3="-1.65852"
                        z3="-0.20491"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.78335"
                        y3="0.65376"
                        z3="-0.94072"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.64539"
                        y3="-2.02071"
                        z3="-0.63298"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.07235"
                        y3="0.26981"
                        z3="-1.36092"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.51237"
                        y3="-1.06637"
                        z3="-1.21059"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.90275"
                        y3="-1.00236"
                        z3="0.21921"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.73511"
                        y3="4.03362"
                        z3="1.02777"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.12516"
                        y3="-1.07973"
                        z3="0.93771"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.85944"
                        y3="-1.4877"
                        z3="-1.11877"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.97483"
                        y3="3.69317"
                        z3="1.84719"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.01541"
                        y3="-2.03214"
                        z3="-1.68797"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.28222"
                        y3="-1.62704"
                        z3="0.34817"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.23233"
                        y3="-2.11463"
                        z3="-0.97517"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.16733"
                        y3="0.37182"
                        z3="1.98472"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.68519"
                        y3="-2.39971"
                        z3="0.24259"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.43513"
                        y3="1.68271"
                        z3="-1.05476"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.97341"
                        y3="-3.05864"
                        z3="-0.5110"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.73392"
                        y3="1.0195"
                        z3="-1.80815"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.51544"
                        y3="-1.35788"
                        z3="-1.53932"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.97474"
                        y3="4.31949"
                        z3="-0.01257"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.13212"
                        y3="4.84263"
                        z3="1.47849"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.91312"
                        y3="-1.42698"
                        z3="-1.66386"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.63762"
                        y3="4.57606"
                        z3="1.89902"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.70204"
                        y3="3.40123"
                        z3="2.8753"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.53633"
                        y3="2.86116"
                        z3="1.38999"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.21425"
                        y3="-1.6752"
                        z3="0.91756"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.12043"
                        y3="-2.55319"
                        z3="-1.43814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 Cl 2 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">391.1235999999997</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/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,19,17,18,15,16,27,26,23,25,13,22,20,10,11,12,14,2,1,9,8,7,6,4,5,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,22.2,23.2,25.1,26.1/rA:41ClClOO1O1NN2N2N2CC3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7s10;s4s6s10;s6;s3s5s11;s13;s13;s15;s16;s17s18;s9;s3;s1s20;s20;s21;s2s23;s22;s25s26;s10;s15;s16;s17;s18;s19;s21;s21;s23;s24;s24;s24;s26;s27;/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-6371.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=000102733-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102733</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 16 16 14 14 14 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 0 0 0 2 2 2 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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">0.000161 0.000042 0.107498 0.026619</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">-1.239003e-05</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">2562.7695554742</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="4.24439"
                                 y3="-0.443196"
                                 z3="2.628839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.956985"
                                 y3="-2.664842"
                                 z3="-3.393694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.89477"
                                 y3="2.795868"
                                 z3="0.983489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.637735"
                                 y3="-1.903129"
                                 z3="0.98763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.740853"
                                 y3="3.943981"
                                 z3="-0.245694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.611733"
                                 y3="0.087372"
                                 z3="0.061862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.229939"
                                 y3="1.432539"
                                 z3="-0.11924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.766142"
                                 y3="-0.165065"
                                 z3="0.122734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.751032"
                                 y3="-0.483504"
                                 z3="0.903109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.415726"
                                 y3="0.300447"
                                 z3="0.908048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.998315"
                                 y3="1.581187"
                                 z3="0.345634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.593621"
                                 y3="-0.690869"
                                 z3="0.686848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.923437"
                                 y3="-0.314618"
                                 z3="-0.362166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.319899"
                                 y3="2.899385"
                                 z3="0.299314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.349984"
                                 y3="-1.658518"
                                 z3="-0.204906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.783352"
                                 y3="0.653761"
                                 z3="-0.940721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.645386"
                                 y3="-2.020709"
                                 z3="-0.632977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.072349"
                                 y3="0.269813"
                                 z3="-1.360918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.512369"
                                 y3="-1.066365"
                                 z3="-1.210587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.902749"
                                 y3="-1.002365"
                                 z3="0.219213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.735108"
                                 y3="4.033624"
                                 z3="1.027766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.125165"
                                 y3="-1.079729"
                                 z3="0.937707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.859438"
                                 y3="-1.487699"
                                 z3="-1.118768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.97483"
                                 y3="3.693165"
                                 z3="1.847185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.015411"
                                 y3="-2.032138"
                                 z3="-1.687973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.282217"
                                 y3="-1.627035"
                                 z3="0.348166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.232329"
                                 y3="-2.114632"
                                 z3="-0.975166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.167327"
                                 y3="0.371815"
                                 z3="1.984723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.685193"
                                 y3="-2.399707"
                                 z3="0.242593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.435127"
                                 y3="1.682705"
                                 z3="-1.054764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.973407"
                                 y3="-3.058638"
                                 z3="-0.511003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.733921"
                                 y3="1.019497"
                                 z3="-1.808145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.515438"
                                 y3="-1.357882"
                                 z3="-1.539317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.974736"
                                 y3="4.319485"
                                 z3="-0.012573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.132123"
                                 y3="4.842629"
                                 z3="1.478492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.913123"
                                 y3="-1.426975"
                                 z3="-1.663864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.637615"
                                 y3="4.576057"
                                 z3="1.899017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.702044"
                                 y3="3.401226"
                                 z3="2.875295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.536325"
                                 y3="2.861156"
                                 z3="1.389992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.214255"
                                 y3="-1.675204"
                                 z3="0.917562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.120427"
                                 y3="-2.553191"
                                 z3="-1.43814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.1235999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,19,17,18,15,16,27,26,23,25,13,22,20,10,11,12,14,2,1,9,8,7,6,4,5,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,22.2,23.2,25.1,26.1/rA:41ClClOO1O1NN2N2N2CC3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7s10;s4s6s10;s6;s3s5s11;s13;s13;s15;s16;s17s18;s9;s3;s1s20;s20;s21;s2s23;s22;s25s26;s10;s15;s16;s17;s18;s19;s21;s21;s23;s24;s24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.425669 0.000000 4.941525 7.639126 0.000000 6.278883 7.146824 5.337993 0.000000 7.236222 8.698053 2.346128 6.042696 0.000000 7.340116 7.916035 4.525584 2.401627 4.297466 0.000000 7.279235 8.111018 3.583083 3.564063 2.922449 1.409978 0.000000 4.296060 5.366156 3.086190 3.089909 4.392156 3.387841 3.404026 0.000000 3.032590 5.299715 3.390269 3.675081 5.208825 4.479656 4.534815 1.296301 0.000000 5.023028 6.813114 2.819613 2.520989 3.835644 2.363023 2.372408 1.493396 2.304223 0.000000 6.066062 7.521059 2.337965 3.600205 2.449235 2.217009 1.324803 2.492466 3.483193 1.515261 0.000000 6.157519 7.166353 4.293882 1.249796 4.804028 1.425769 2.358716 2.482574 3.358046 1.555337 2.373406 0.000000 8.699198 8.764403 5.890758 3.093501 5.317713 1.435954 2.445303 4.716953 5.816274 3.780977 3.556880 2.582642 0.000000 6.118192 7.930364 1.397938 5.027386 1.251166 3.635423 2.444397 3.255997 4.012139 2.670996 1.483253 3.829161 4.873690 0.000000 9.130738 8.954708 6.982928 2.972923 6.664494 2.478067 3.749208 5.339709 6.311161 4.533718 4.693876 3.054359 1.418711 6.104941 0.000000 9.769606 9.665593 6.366496 4.489001 5.258366 2.458027 2.793071 5.709492 6.884131 4.755937 4.103819 3.825101 1.418428 5.148099 2.464927 0.000000 10.532600 10.012092 8.281668 4.324518 7.731879 3.758970 4.884069 6.717306 7.709057 5.925527 5.960420 4.463991 2.439097 7.310082 1.411557 2.826765 0.000000 11.084297 10.645747 7.772898 5.468378 6.570242 3.746125 4.202120 7.011084 8.179156 6.094795 5.511610 5.017495 2.440674 6.539243 2.832202 1.409076 2.441042 0.000000 11.438418 10.813346 8.636928 5.412429 7.703569 4.262065 5.076885 7.454315 8.549341 6.597412 6.311588 5.285389 2.826218 7.506907 2.457224 2.453805 1.412822 1.414775 0.000000 2.814066 4.114406 4.363791 4.692317 6.161032 5.623326 5.691028 2.296839 1.436448 3.630990 4.680708 4.531341 6.885333 5.061179 7.294693 7.947600 8.650657 9.201502 9.523280 0.000000 5.376044 8.327995 1.496719 6.828083 2.785699 5.949866 4.878818 4.403063 4.518876 4.310108 3.735151 5.789430 7.270368 2.457681 8.423082 7.601890 9.689412 8.990465 9.951934 5.232430 0.000000 1.810888 4.615398 5.045572 5.821640 7.093393 6.893114 6.914910 3.575448 2.448099 4.746099 5.803540 5.737478 8.188715 5.999957 8.571389 9.267964 9.940632 10.540125 10.852303 1.420042 5.645074 0.000000 4.129605 2.786676 5.160267 4.983378 6.574762 5.814503 5.952193 2.769942 2.514947 4.246428 5.142450 4.870824 6.925024 5.600504 7.269119 7.939130 8.535346 9.106278 9.381723 1.423945 6.029655 2.448999 0.000000 4.396845 8.297933 2.424410 7.302951 4.271926 6.884679 6.005571 4.768435 4.453485 4.887574 4.743521 6.437148 8.278263 3.725752 9.300779 8.786341 10.635210 10.191306 11.045816 4.970261 1.524556 4.993089 5.970891 0.000000 4.605652 1.820223 6.339144 6.255682 7.772787 7.174488 7.312271 4.162015 3.773511 5.640501 6.506084 6.236988 8.230003 6.860331 8.504053 9.229879 9.718238 10.352239 10.582758 2.436351 7.026271 2.795232 1.398814 6.808762 0.000000 2.771287 4.103023 6.262220 6.954918 8.225950 8.083044 8.124774 4.752169 3.752984 6.041126 7.052501 6.947536 9.325828 7.202400 9.648118 10.400911 10.978621 11.638091 11.910345 2.463475 6.714678 1.409210 2.835695 5.989626 2.432030 0.000000 4.093724 2.788998 6.838403 7.148082 8.539193 8.213011 8.306652 4.995300 4.278776 6.424922 7.363730 7.168193 9.351143 7.588933 9.624036 10.391297 10.883501 11.559850 11.793736 2.844402 7.351418 2.440475 2.458511 6.840502 1.412724 1.411186 0.000000 4.532370 7.426884 2.829585 2.886462 4.250184 3.123047 3.131480 2.150955 2.362533 1.107260 2.199940 2.201838 4.481901 3.041791 5.139197 5.472239 6.525769 6.787710 7.248305 3.798784 4.236021 4.650668 4.717071 4.574214 6.063249 6.030858 6.640756 0.000000 8.508842 8.467335 6.965557 2.234671 7.010702 2.714874 4.115191 4.982206 5.801781 4.292211 4.803899 2.737182 2.184054 6.277643 1.091588 3.453962 2.180050 3.923786 3.447094 6.734545 8.448900 7.951554 6.746648 9.168081 7.947421 9.001256 9.004799 4.805386 0.000000 9.665526 9.736493 5.813898 4.985477 4.406316 2.667716 2.408452 5.643931 6.840635 4.681757 3.712559 4.091604 2.175044 4.499882 3.448663 1.092242 3.918916 2.184145 3.449145 7.916883 6.923550 9.213012 7.954008 8.207967 9.252708 10.360954 10.386809 5.401021 4.348750 0.000000 11.004659 10.347834 9.147710 4.730661 8.745667 4.639656 5.859838 7.361787 8.264260 6.647178 6.856628 5.120908 3.428436 8.253291 2.165533 3.922091 1.095341 3.436674 2.179231 9.140439 10.587218 10.392112 8.992017 11.455079 10.110165 11.378784 11.255004 7.190773 2.497603 5.014211 0.000000 11.931036 11.418572 8.315386 6.506090 6.849140 4.621495 4.827925 7.834694 9.033512 6.914790 6.152352 5.964313 3.430676 7.008212 3.927505 2.165850 3.436391 1.095315 2.181050 10.053035 9.426124 11.395885 9.939507 10.713066 11.174751 12.491652 12.397893 7.610880 5.019086 2.508362 4.346509 0.000000 12.510145 11.694586 9.713382 6.421071 8.699323 5.357131 6.143254 8.530521 9.622757 7.690615 7.393515 6.361496 3.921295 8.560413 3.448352 3.445188 2.181258 2.182595 1.095077 10.571539 11.010488 11.904480 10.384208 12.125477 11.551502 12.938895 12.782664 8.330993 4.351020 4.355259 2.515524 2.516936 0.000000 5.900129 8.008877 2.116571 7.264384 2.751322 6.241155 5.101483 4.646525 4.894611 4.765975 4.057785 6.190800 7.509033 2.716488 8.704918 7.744078 9.932231 9.108977 10.122923 5.407127 1.105189 5.888878 5.977437 2.202536 6.878549 6.814005 7.275738 4.915458 8.789053 7.008931 10.856247 9.484445 11.163639 0.000000 6.240949 9.385103 2.119102 7.308783 2.699708 6.215768 5.048259 5.200867 5.392755 4.832459 4.056986 6.219002 7.452778 2.697226 8.669039 7.641469 9.874125 8.993181 10.029238 6.235772 1.105095 6.657708 7.057084 2.202901 8.099523 7.769007 8.440119 4.683270 8.785523 6.884532 10.810951 9.343071 11.060462 1.790796 0.000000 4.982964 2.949915 5.087035 4.457099 6.156457 5.074022 5.265705 2.469801 2.739664 3.875855 4.643661 4.285435 6.082531 5.249557 6.434958 7.049481 7.651556 8.169371 8.445378 2.169247 6.090542 3.432475 1.093768 6.298454 2.187788 3.929260 3.458946 4.569038 5.993490 7.095167 8.135648 8.987626 9.429637 5.979328 7.056366 0.000000 5.108201 8.974709 3.395654 8.404748 4.916329 7.910612 6.955807 5.820548 5.490918 5.974314 5.733593 7.521682 9.284458 4.586087 10.348824 9.713969 11.666294 11.111000 12.022011 5.872015 2.161676 5.757581 6.817751 1.105201 7.528444 6.602136 7.454486 5.671030 10.248343 9.070031 12.508737 11.574149 13.092913 2.546600 2.554485 7.190576 0.000000 4.149597 8.813188 2.685447 7.108667 4.678536 6.865367 6.096509 4.903340 4.459268 4.817196 4.837808 6.323550 8.257460 4.002457 9.209764 8.839779 10.553906 10.234316 11.025389 5.146520 2.179049 5.085123 6.314974 1.103019 7.215940 6.190887 7.187008 4.266584 9.021017 8.326937 11.334033 10.800217 12.105158 3.116401 2.548206 6.673671 1.791268 0.000000 3.599283 7.321015 2.673447 7.044942 4.705553 6.874331 6.129317 4.293934 3.822444 4.733731 4.826175 6.279143 8.294796 4.007681 9.228490 8.917502 10.593811 10.325172 11.097959 4.086433 2.179512 4.010221 5.066023 1.102969 5.800665 4.927210 5.764449 4.501951 9.007970 8.420785 11.361899 10.913191 12.186985 2.555870 3.116770 5.508983 1.791717 1.787128 0.000000 2.885599 4.966043 6.949227 7.855610 9.016758 9.040850 9.057452 5.709134 4.619601 6.918088 7.934252 7.873060 10.308331 8.000266 10.623717 11.394062 11.965560 12.646549 12.917688 3.450576 7.257108 2.172393 3.928943 6.338569 3.427992 1.093264 2.177084 6.786288 9.948847 11.339090 12.348838 13.503561 13.951395 7.401011 8.284012 5.022461 6.832320 6.475993 5.288957 0.000000 4.950951 2.918414 7.860293 8.154509 9.524302 9.245172 9.346344 6.066947 5.371840 7.507939 8.423267 8.215251 10.346407 8.615517 10.580681 11.376483 11.805345 12.515554 12.722027 3.937681 8.288416 3.434648 3.445478 7.726908 2.182889 2.179736 1.093342 7.733531 9.949804 11.380225 12.139847 13.346732 13.688529 8.151851 9.385525 4.361275 8.253917 8.108400 6.632576 2.515750 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H14Cl2N4O3</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="4.038073"
                                 y3="1.082056"
                                 z3="2.151602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.602763"
                                 y3="-3.739117"
                                 z3="-2.074036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.331411"
                                 y3="2.983677"
                                 z3="-0.506059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.778671"
                                 y3="-1.271791"
                                 z3="1.929659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.465089"
                                 y3="3.329347"
                                 z3="-1.974874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.973095"
                                 y3="-0.008802"
                                 z3="0.272546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.720604"
                                 y3="1.107078"
                                 z3="-0.551528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.411909"
                                 y3="-0.033867"
                                 z3="0.136216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.463543"
                                 y3="0.104903"
                                 z3="0.881337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.759358"
                                 y3="0.688718"
                                 z3="0.716072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.482122"
                                 y3="1.519306"
                                 z3="-0.324961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.857287"
                                 y3="-0.34627"
                                 z3="1.093465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.266877"
                                 y3="-0.628403"
                                 z3="0.207848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.924603"
                                 y3="2.690092"
                                 z3="-1.04501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.565345"
                                 y3="-1.756692"
                                 z3="1.014458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.239231"
                                 y3="-0.093892"
                                 z3="-0.675761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.846603"
                                 y3="-2.342406"
                                 z3="0.926077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.511779"
                                 y3="-0.694685"
                                 z3="-0.747615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.824713"
                                 y3="-1.820138"
                                 z3="0.050518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.61523"
                                 y3="-0.618034"
                                 z3="0.418345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.062122"
                                 y3="4.134718"
                                 z3="-1.12358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.878628"
                                 y3="-0.284809"
                                 z3="0.974499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.538233"
                                 y3="-1.680858"
                                 z3="-0.526163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.371344"
                                 y3="4.285305"
                                 z3="-0.357074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.702901"
                                 y3="-2.37173"
                                 z3="-0.876773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.043461"
                                 y3="-0.987784"
                                 z3="0.607262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.960953"
                                 y3="-2.045984"
                                 z3="-0.322712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.457262"
                                 y3="1.273967"
                                 z3="1.606154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.814264"
                                 y3="-2.163256"
                                 z3="1.694272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.988824"
                                 y3="0.774063"
                                 z3="-1.289718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.075683"
                                 y3="-3.213497"
                                 z3="1.54937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.260382"
                                 y3="-0.280363"
                                 z3="-1.431462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.815712"
                                 y3="-2.282102"
                                 z3="-0.01033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.216425"
                                 y3="3.905046"
                                 z3="-2.193573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.417712"
                                 y3="5.029574"
                                 z3="-1.05145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.560753"
                                 y3="-1.932819"
                                 z3="-0.947323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.956742"
                                 y3="5.119091"
                                 z3="-0.785538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.183896"
                                 y3="4.50219"
                                 z3="0.708043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.976121"
                                 y3="3.365096"
                                 z3="-0.420328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.007033"
                                 y3="-0.713981"
                                 z3="1.045198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.856033"
                                 y3="-2.606756"
                                 z3="-0.605134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">391.1235999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,19,17,18,15,16,27,26,23,25,13,22,20,10,11,12,14,2,1,9,8,7,6,4,5,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.2,22.2,23.2,25.1,26.1/rA:41ClClOO1O1NN2N2N2CC3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s7s10;s4s6s10;s6;s3s5s11;s13;s13;s15;s16;s17s18;s9;s3;s1s20;s20;s21;s2s23;s22;s25s26;s10;s15;s16;s17;s18;s19;s21;s21;s23;s24;s24;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2031428 0.0871060 0.0711631</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= 19701 NPrTT= 100288 LenC2= 15388 LenP2D= 46273.</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= 314 RedAO= T EigKep= 6.13D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 293 293 293 293 293 MxSgAt= 41 MxSgA2= 41.</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">-2056.92623896832</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.97733251995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.948906448372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.87390956726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.896577047312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.31583174598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.441922178725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.33400006731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018168321327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41405355141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080053484100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41666135131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002607799899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41790531354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001243962225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41814218999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000236876457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41818550139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043311402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830059386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115092469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830417980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003585934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830138156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002798235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830758219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006200624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830839260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000810411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830841130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830841267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830841280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.41830841288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-2057.41830841</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">2.049602419378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.963862942697e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.294072659431e+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">IVT=      318700 IEndB=      318700 NGot=   939524096 MDV=   939320947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939320947 LenY=   939221910</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">Fock matrices will be formed incrementally for  20 cycles.</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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523368 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 1.16D+03 1.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 3.32D+02 3.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.15D+00 1.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.74D-03 3.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 5.26D-07 5.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 7.07D-11 8.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.36D-14 9.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 634 with 126 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 293.28 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">426.274 30.298 264.325 14.639 1.547 189.237</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">736.898 50.654 498.323 70.657 -19.650 395.925</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">PT5931.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T17:17:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-100.72297 -100.71972 -18.81972 -18.78753 -18.77433 -14.10794 -14.08432 -14.07668 -14.07520 -10.04816 -10.04358 -9.99616 -9.99298 -9.98562 -9.97822 -9.97688 -9.96906 -9.96705 -9.95270 -9.95061 -9.94748 -9.91702 -9.91666 -9.91575 -9.91565 -9.91460 -9.90130 -9.20175 -9.19868 -7.02786 -7.02461 -7.01397 -7.01291 -7.01066 -7.01023 -1.02307 -1.01453 -0.97932 -0.97437 -0.94435 -0.84783 -0.83217 -0.81249 -0.77985 -0.77485 -0.76171 -0.72397 -0.71787 -0.69344 -0.68812 -0.68355 -0.65209 -0.63071 -0.60338 -0.58156 -0.57451 -0.55323 -0.54377 -0.53452 -0.51101 -0.50016 -0.48959 -0.47395 -0.47373 -0.46932 -0.44824 -0.44581 -0.43610 -0.42665 -0.42359 -0.41489 -0.41124 -0.40831 -0.40679 -0.39679 -0.39491 -0.39123 -0.38246 -0.37630 -0.36778 -0.36042 -0.35800 -0.35635 -0.35036 -0.34474 -0.33476 -0.33308 -0.33217 -0.32523 -0.31605 -0.31542 -0.28869 -0.28671 -0.28616 -0.28302 -0.27354 -0.26954 -0.26481 -0.24868 -0.23896 -0.23686 -0.23319 -0.21443 -0.21139</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.13929 -0.13021 -0.07831 -0.07263 -0.04999 -0.04708 -0.03583 -0.02925 -0.02723 0.00449 0.03772 0.06350 0.06972 0.07674 0.08122 0.09507 0.09745 0.09817 0.10504 0.11350 0.12654 0.12701 0.13139 0.13515 0.13699 0.14318 0.15085 0.15525 0.16032 0.16188 0.16879 0.17353 0.17768 0.18030 0.18119 0.18737 0.19752 0.20338 0.21143 0.22047 0.22199 0.23217 0.23346 0.23722 0.24218 0.24916 0.25200 0.25417 0.26002 0.26718 0.27071 0.27425 0.28114 0.28636 0.29543 0.29920 0.30663 0.31220 0.32008 0.32340 0.32798 0.33153 0.33469 0.34461 0.34579 0.34772 0.35048 0.35723 0.36230 0.36827 0.36919 0.37188 0.37713 0.37747 0.37940 0.38207 0.38789 0.39187 0.39962 0.40197 0.40519 0.41469 0.42099 0.42550 0.42685 0.43362 0.44299 0.44825 0.45218 0.46668 0.47277 0.47767 0.48153 0.48446 0.48903 0.49797 0.50363 0.51621 0.52965 0.55296 0.55945 0.57290 0.57838 0.58185 0.58526 0.59878 0.60921 0.61422 0.61793 0.62234 0.62742 0.63581 0.64836 0.65433 0.67217 0.68047 0.69534 0.69938 0.71037 0.71556 0.72418 0.74390 0.75170 0.76630 0.77556 0.78696 0.80103 0.82153 0.82965 0.85256 0.85861 0.87232 0.88854 0.89047 0.90021 0.91561 0.91928 0.92421 0.93641 0.94763 0.95949 0.96453 0.96932 0.97872 0.98627 0.99324 1.01839 1.03213 1.04224 1.05469 1.06300 1.07288 1.08440 1.10793 1.12957 1.13358 1.13979 1.16308 1.18513 1.21580 1.25369 1.26918 1.27537 1.30029 1.34689 1.36461 1.38226 1.41721 1.43559 1.46410 1.49073 1.49377 1.65906 1.69020 1.73314 5.85881 5.86804 5.88941 5.89196 5.89790 5.90576 8.76600 8.83513 22.21595 22.27602 22.36336 22.44119 22.47981 22.48640 22.54189 22.54405 22.54901 22.58820 22.61116 22.62021 22.62309 22.64057 22.64772 22.67225 22.73853 22.76163 31.39190 31.45547 31.49960 31.53361 41.49670 41.51746 41.53567 217.66545 217.74036</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O O N N N N C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">0.001304 -0.035635 -0.268927 -0.179653 -0.218393 -0.259807 0.032935 -0.048318 -0.040795 -0.391364 0.044918 0.165555 0.426079 0.186916 -0.345748 -0.375591 -0.219292 -0.200937 -0.243023 0.304447 -0.216360 -0.304495 -0.228040 -0.669585 -0.090468 -0.186620 -0.216665 0.311354 0.296656 0.288696 0.231128 0.232477 0.232781 0.233638 0.233357 0.302193 0.212592 0.232849 0.235925 0.266680 0.267236</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O O O N N N N C 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="27">0.001304 -0.035635 -0.268927 -0.179653 -0.218393 -0.259807 0.032935 -0.048318 -0.040795 -0.080010 0.044918 0.165555 0.426079 0.186916 -0.049092 -0.086895 0.011836 0.031540 -0.010242 0.304447 0.250635 -0.304495 0.074154 0.011780 -0.090468 0.080060 0.050571</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">8.93540592e-01 3.10596876e-01 9.51192632e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.26273766e+02 3.02981284e+01 2.64325348e+02 1.46388561e+01 1.54683581e+00 1.89236695e+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">-21.0374 -0.0013 -0.0010 0.0011 0.8754 2.1082 4.6839 12.4476 20.7285</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">-20.2462 12.3079 20.7182 27.4923 38.4809 53.7367 62.8405 66.6251 80.8034 86.2815 101.8442 117.3788 134.4933 143.9911 191.9342 221.1736 228.2127 235.3979 251.1133 263.1320 277.2339 286.3348 309.1221 316.0554 323.6521 330.5170 350.7579 378.5208 408.1915 413.9863 449.4531 460.7586 474.0058 514.1676 536.5334 567.2411 575.0180 594.9467 613.5391 637.0020 658.1971 693.9847 698.3261 699.1750 715.4107 733.9849 745.8628 771.9018 792.1253 795.9454 813.9712 831.6088 857.7588 866.3654 908.7641 922.0389 938.4035 943.9022 950.3666 986.4421 991.6222 995.6787 1002.5750 1020.3637 1025.4025 1028.3342 1032.8404 1072.9699 1088.3576 1099.8487 1108.3040 1113.0391 1131.8188 1134.5115 1174.4047 1175.2394 1179.2596 1192.5784 1237.9272 1245.9698 1248.3075 1276.5134 1328.2464 1339.9154 1361.9461 1366.2986 1379.5608 1384.4804 1397.2533 1400.9752 1441.8522 1449.1445 1463.3161 1471.1950 1483.3999 1483.6470 1517.4584 1558.8119 1584.0995 1593.7329 1609.6825 1629.8300 1654.8975 2998.7537 3009.6939 3012.1370 3069.6819 3095.4938 3111.8366 3134.8713 3147.0284 3165.3046 3166.0365 3171.7374 3184.5829 3187.8927 3193.3142</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">2.4692 11.3594 7.5518 6.0501 4.1177 5.0260 4.6697 11.6660 7.4265 7.2060 9.0336 4.2743 4.7905 6.2740 4.9099 7.0146 4.7731 6.0938 1.6249 6.4704 7.2138 8.2593 20.1506 8.1601 7.5792 6.2370 4.2303 7.1240 2.9505 8.2497 6.9572 3.4121 6.8179 3.5831 8.0697 5.2800 8.7825 5.2441 6.4541 7.6653 7.3075 9.1702 5.4873 2.4275 5.3875 7.7319 6.6914 1.6192 4.9043 1.1483 1.3537 5.0110 1.2423 6.9542 1.5110 5.9756 1.4069 4.0165 1.4326 6.2184 1.3878 8.3957 1.3075 2.4217 6.5929 2.8855 4.6104 1.8141 2.6480 2.9000 2.7107 2.3050 1.7780 1.4731 2.3848 1.0513 1.6383 1.1319 1.4107 1.6963 1.1332 2.9821 1.3561 2.1972 3.0441 2.5039 9.1618 9.4722 10.7214 1.2814 2.4840 2.3848 1.0396 1.0609 2.3093 1.0891 9.9732 6.9996 8.4703 6.6735 5.9960 12.0914 12.3933 1.0361 1.0578 1.0824 1.1070 1.0985 1.1023 1.0857 1.0910 1.0973 1.0890 1.0922 1.0979 1.0950 1.0958</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0006 0.0010 0.0019 0.0027 0.0036 0.0086 0.0109 0.0305 0.0286 0.0316 0.0552 0.0347 0.0511 0.0766 0.1066 0.2022 0.1465 0.1989 0.0604 0.2640 0.3267 0.3990 1.1345 0.4803 0.4678 0.4014 0.3066 0.6014 0.2897 0.8330 0.8280 0.4268 0.9025 0.5581 1.3687 1.0010 1.7109 1.0936 1.4314 1.8326 1.8652 2.6021 1.5766 0.6992 1.6246 2.4542 2.1932 0.5684 1.8131 0.4286 0.5284 2.0418 0.5385 3.0754 0.7352 2.9932 0.7300 2.1084 0.7623 3.5651 0.8040 4.9039 0.7743 1.4855 4.0843 1.7978 2.8977 1.2305 1.8480 2.0669 1.9618 1.6825 1.3420 1.1171 1.9379 0.8555 1.3424 0.9485 1.2737 1.5516 1.0404 2.8631 1.4096 2.3242 3.3268 2.7539 10.2733 10.6973 12.3325 1.4819 3.0426 2.9507 1.3115 1.3529 2.9940 1.4124 13.5306 10.0209 12.5232 9.9870 9.1536 18.9239 19.9977 5.4895 5.6457 5.7861 6.1458 6.2019 6.2889 6.2862 6.3662 6.4777 6.4317 6.4734 6.5604 6.5565 6.5838</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.0683 0.0228 0.2483 0.2517 0.3813 1.7767 1.2691 1.2369 0.1596 1.0249 0.7001 0.6513 1.8643 0.7868 6.6213 7.4554 1.7707 1.5116 0.7003 0.8195 6.9441 1.2887 0.5852 0.5985 1.6715 2.5305 10.3161 2.0645 0.0704 0.8769 15.3691 11.0812 4.0633 5.1218 40.4440 8.1711 5.4779 5.6758 0.2597 0.9354 31.5126 21.1618 22.0451 46.7938 9.6875 8.1833 5.0968 75.7998 15.4662 2.7417 39.6164 12.0055 0.1675 24.5841 16.2554 26.2538 9.6288 42.7570 5.3366 0.4217 1.3829 35.1941 1.8151 11.2151 55.7260 98.6658 343.1525 31.1949 115.5647 89.4610 36.3861 5.0257 5.2024 5.0347 70.8543 0.1313 157.3937 3.4061 10.7138 76.2096 0.4521 225.1072 0.9426 4.1973 2.3728 2.3286 9.2347 7.4704 1.9343 16.0172 115.0860 10.6403 11.6926 7.5259 136.4724 9.9084 125.0929 7.4275 2.1250 0.1485 30.1229 244.6368 163.6195 15.9151 18.8839 11.4454 8.0350 30.6216 36.1473 0.0887 19.3792 33.6972 0.3375 5.5355 1.9007 1.6217 7.8668</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">17 17 8 8 8 7 7 7 7 6 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 1 1</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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</module>
