<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000175484</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.7456"
                        y3="-1.9459"
                        z3="0.2232"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.5550"
                        y3="0.8289"
                        z3="-0.0838"/>
                  <atom elementType="C" id="a3" x3="2.8996" y3="0.9994" z3="0.5475"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8249"
                        y3="-0.0154"
                        z3="0.3259"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.4290"
                        y3="1.5781"
                        z3="-0.7707"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5291"
                        y3="-0.4983"
                        z3="0.0722"/>
                  <atom elementType="C" id="a7" x3="0.5006" y3="0.4204" z3="0.2764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1194"
                        y3="-1.3700"
                        z3="0.1708"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9024"
                        y3="-0.0458"
                        z3="0.0193"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2343"
                        y3="-1.8528"
                        z3="-0.0832"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.4980"
                        y3="2.6336"
                        z3="-0.5363"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0900"
                        y3="-2.2887"
                        z3="-0.0339"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8325"
                        y3="-0.7286"
                        z3="-0.7562"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2965"
                        y3="1.0736"
                        z3="0.7435"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1346"
                        y3="-0.2551"
                        z3="-0.7737"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6225"
                        y3="1.4667"
                        z3="0.6589"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5003"
                        y3="1.8182"
                        z3="1.1622"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7215"
                        y3="0.5910"
                        z3="1.1467"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.8467"
                        y3="0.7793"
                        z3="-1.3950"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6061"
                        y3="2.0257"
                        z3="-1.3415"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.3044"
                        y3="1.4859"
                        z3="0.3674"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.0048"
                        y3="-2.6075"
                        z3="-0.2156"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.1024"
                        y3="3.4684"
                        z3="0.0508"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.3541"
                        y3="2.2112"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.8562"
                        y3="3.0294"
                        z3="-1.4917"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3030"
                        y3="-3.3484"
                        z3="-0.1508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.5866"
                        y3="-1.5904"
                        z3="-1.3669"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.6308"
                        y3="1.6343"
                        z3="1.3904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.8971"
                        y3="-0.7475"
                        z3="-1.3683"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.9828"
                        y3="2.3291"
                        z3="1.2100"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 Cl 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">217.6094999999999</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/C14H14ClN/c1-2-3-13-10-12(4-5-14(13)15)11-6-8-16-9-7-11/h4-10H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,3,10,12,13,14,15,16,7,9,6,4,8,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30ClN2CC3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s1s4;s6;s6;s5;s8s10;s9;s9;s2s13;s2s14;s3;s3;s5;s5;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;/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-21996.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=000175484.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000175484</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 15 16 4 5 17 18 7 8 11 19 20 7 9 10 21 12 13 14 12 22 23 24 25 26 15 27 16 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.726 1.3519 1.352 1.4946 1.5339 1.099 1.0961 1.395 1.3949 1.5205 1.0965 1.097 1.395 1.4469 1.3949 1.0872 1.3948 1.3902 1.3903 1.3951 1.0866 1.0946 1.0946 1.0944 1.0872 1.3856 1.0845 1.3856 1.0844 1.0851 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">15 4 4 4 5 5 17 3 3 7 3 3 3 11 11 19 7 7 9 4 4 6 1 1 4 6 6 13 6 6 12 5 5 5 23 23 24 8 8 10 9 9 15 9 9 16 2 2 13 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">16 5 17 18 17 18 18 7 8 8 11 19 20 19 20 20 9 10 10 6 21 21 4 12 12 13 14 14 12 22 22 23 24 25 24 25 25 10 26 26 15 27 27 16 28 28 13 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">116.3655 112.1424 109.1199 111.5463 108.9655 110.5841 104.1398 118.4074 121.6029 119.9897 111.8438 110.2385 110.0117 109.0061 108.9283 106.664 119.9992 119.9873 120.0133 120.0115 118.3259 121.6318 121.3041 118.6878 120.008 120.1189 120.1202 119.7609 120.0063 122.5568 117.4127 110.9794 110.9422 110.2791 108.332 108.1021 108.103 119.9972 120.8756 119.1262 117.8987 123.5538 118.5231 117.8977 123.5749 118.5017 124.0395 115.1488 120.8104 124.0377 115.1465 120.8144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">16 16 15 15 5 5 17 17 18 18 4 4 4 17 17 17 18 18 18 3 3 8 8 3 3 7 7 3 3 3 19 19 19 20 20 20 9 9 10 10 7 7 10 10 7 7 9 9 1 1 4 4 6 6 14 14 6 6 13 13 6 6 22 22 9 9 27 27 9 9 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">15 15 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">13 29 14 30 7 8 7 8 7 8 11 19 20 11 19 20 11 19 20 6 21 6 21 1 12 1 12 23 24 25 23 24 25 23 24 25 4 21 4 21 13 14 13 14 12 22 12 22 10 26 10 26 15 27 15 27 16 28 16 28 8 26 8 26 2 29 2 29 2 30 2 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.0157 -179.5873 0.0076 -179.5621 -89.9981 90.0322 30.8276 -149.1421 145.3379 -34.6318 178.6258 -59.9252 57.4326 57.7109 179.16 -63.4823 -56.1795 65.2695 -177.3727 -179.9525 2.0336 0.0178 -177.9961 -0.146 179.9761 179.8847 0.0068 -60.1652 60.3275 -179.9302 177.6772 -61.8301 57.9122 61.6529 -177.8544 -58.1121 -179.9257 -1.9791 -0.0336 177.913 149.8955 -30.0859 -29.9966 150.022 0.0248 178.1889 179.9169 -1.919 -179.8967 0.4734 -0.0156 -179.6455 -179.9786 -1.8015 0.0029 178.18 179.9714 -1.9028 -0.0101 178.1157 -0.0002 179.6362 -178.2571 1.3793 0.0107 179.5592 -178.2603 1.2882 0.005 179.5514 -178.2183 1.3282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">165</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 41418 LenC2= 7379 LenP2D= 24216.</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= 196 RedAO= T EigKep= 5.16D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 6 out of a maximum of 165</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="84">0.00305 0.00435 0.00555 0.01371 0.01612 0.01955 0.02000 0.02133 0.02148 0.02156 0.02157 0.02159 0.02164 0.02178 0.02229 0.02254 0.02265 0.02284 0.02293 0.02314 0.02619 0.03627 0.04211 0.04870 0.05247 0.05578 0.05600 0.08225 0.09421 0.12073 0.12828 0.14388 0.15909 0.15992 0.15995 0.16000 0.16000 0.16001 0.16014 0.16042 0.16241 0.18805 0.21762 0.22003 0.22140 0.22454 0.22948 0.23738 0.24109 0.24999 0.25063 0.25127 0.25855 0.28218 0.29261 0.30497 0.33194 0.33838 0.34039 0.34070 0.34233 0.34286 0.34304 0.34687 0.35158 0.35177 0.35288 0.35391 0.35444 0.35476 0.36647 0.39990 0.42407 0.42932 0.43461 0.44953 0.46276 0.46468 0.46677 0.47525 0.48032 0.50635 0.53708 0.53943</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48116494D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00137279 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">3.46225 2.58422 2.58425 2.86796 2.94046 2.09180 2.09048 2.67891 2.67656 2.91549 2.09098 2.09313 2.68208 2.81421 2.68541 2.07231 2.66069 2.68704 2.68737 2.66203 2.06928 2.09084 2.09012 2.08821 2.06666 2.66655 2.06905 2.66635 2.06911 2.07106 2.07110 2.02957 1.96633 1.91011 1.92183 1.89835 1.89281 1.87187 2.10323 2.14862 2.03084 1.95412 1.90390 1.90403 1.91700 1.91995 1.86248 2.10965 2.06301 2.11052 2.14543 2.05358 2.08378 2.09178 2.04962 2.14178 2.12327 2.12528 2.03463 2.10398 2.09884 2.07976 1.94096 1.93739 1.93977 1.88060 1.88133 1.88116 2.08132 2.09559 2.10621 2.09010 2.10808 2.08459 2.09015 2.10796 2.08467 2.16097 2.01868 2.10350 2.16093 2.01852 2.10370 -0.00281 -3.13633 -0.00142 -3.13478 -1.65182 1.45463 0.46243 -2.71430 2.51590 -0.66083 -3.13635 -1.01084 1.01752 1.02590 -3.13178 -1.10342 -1.00443 1.12108 -3.13374 3.10484 -0.00633 -0.00390 -3.11507 0.03877 -3.10738 -3.13661 0.00042 -1.03870 1.05489 -3.13480 3.12651 -1.06309 1.03041 1.08148 -3.10812 -1.01462 3.14067 -0.03185 0.00348 3.11414 2.58791 -0.55250 -0.55821 2.58456 0.00051 3.10443 -3.13668 -0.03276 3.14050 0.01128 0.00336 -3.12586 -3.14100 -0.03026 -0.00053 3.11022 3.13711 -0.03526 -0.00336 3.10745 -0.00380 3.12534 -3.10812 0.02102 0.00382 3.13697 -3.10735 0.02580 0.00457 3.13754 -3.10665 0.02632</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">-0.00013 0.00002 0.00002 0.00005 -0.00002 0.00002 0.00005 0.00001 0.00007 0.00002 0.00001 0.00002 0.00001 0.00009 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00006 0.00001 0.00006 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">-0.00023 -0.00001 -0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00006 -0.00003 0.00003 -0.00004 -0.00005 0.00001 0.00007 -0.00005 -0.00003 0.00009 -0.00003 -0.00005 0.00009 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00004 -0.00003 0.00001 0.00001 0.00010 0.00014 0.00006 0.00014 -0.00008 0.00012 -0.00042 -0.00014 -0.00004 0.00019 0.00008 0.00016 -0.00010 -0.00009 -0.00007 0.00002 -0.00008 0.00006 0.00002 -0.00013 0.00004 0.00009 0.00011 0.00005 -0.00015 0.00002 -0.00013 0.00011 0.00000 0.00017 -0.00016 0.00002 0.00004 0.00000 0.00003 -0.00005 -0.00005 0.00004 0.00011 -0.00015 -0.00005 0.00019 -0.00014 -0.00004 0.00017 -0.00013 -0.00005 -0.00003 0.00008 -0.00006 -0.00003 0.00009 0.00003 -0.00012 0.00001 -0.00024 -0.00039 -0.00017 -0.00035 -0.00014 -0.00073 -0.00052 0.00032 0.00037 0.00043 0.00020 0.00025 0.00031 0.00067 0.00072 0.00078 0.00028 0.00017 0.00009 -0.00002 -0.00020 -0.00023 0.00000 -0.00004 0.00021 0.00029 0.00026 0.00001 0.00010 0.00006 0.00009 0.00017 0.00013 -0.00019 -0.00008 0.00003 0.00014 -0.00032 -0.00017 -0.00054 -0.00040 -0.00021 -0.00001 0.00001 0.00021 -0.00017 -0.00013 -0.00014 -0.00009 0.00006 0.00015 -0.00007 0.00001 -0.00003 0.00013 0.00011 0.00027 0.00026 0.00022 0.00006 0.00002 0.00000 0.00016 -0.00008 0.00007 -0.00008 0.00018 -0.00024 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">-0.00018 0.00001 0.00001 0.00011 -0.00011 0.00000 0.00019 0.00000 0.00011 0.00003 0.00002 0.00009 -0.00001 0.00020 -0.00005 0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00005 0.00004 0.00006 0.00004 0.00009 0.00005 0.00010 0.00005 0.00001 0.00000 -0.00001 0.00019 -0.00010 -0.00014 -0.00006 -0.00002 0.00014 0.00012 -0.00009 -0.00003 -0.00005 -0.00003 0.00004 -0.00001 0.00006 0.00000 -0.00004 0.00000 0.00005 0.00003 0.00005 -0.00008 -0.00003 0.00006 -0.00002 0.00003 -0.00006 0.00003 0.00001 -0.00007 0.00006 0.00002 -0.00006 -0.00004 -0.00001 0.00003 0.00006 0.00003 0.00000 -0.00003 -0.00001 -0.00013 0.00014 -0.00002 -0.00015 0.00017 0.00000 0.00006 -0.00006 0.00002 0.00006 -0.00007 0.00018 -0.00020 0.00035 -0.00045 -0.00158 -0.00157 -0.00160 -0.00159 -0.00158 -0.00157 -0.00005 -0.00012 -0.00012 -0.00001 -0.00008 -0.00007 -0.00012 -0.00019 -0.00019 -0.00021 -0.00009 -0.00021 -0.00010 0.00049 0.00010 0.00050 0.00011 0.00054 0.00050 0.00052 0.00062 0.00059 0.00060 0.00059 0.00056 0.00057 0.00007 -0.00004 0.00010 -0.00001 -0.00083 -0.00068 -0.00086 -0.00071 0.00012 -0.00006 0.00014 -0.00003 -0.00029 -0.00020 0.00009 0.00018 0.00030 0.00009 0.00016 -0.00005 0.00019 0.00007 0.00033 0.00021 -0.00021 -0.00030 -0.00003 -0.00012 -0.00043 -0.00004 -0.00023 0.00017 -0.00061 0.00022 -0.00049 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">-0.00041 0.00000 0.00000 0.00008 -0.00012 0.00006 0.00014 0.00006 0.00008 0.00006 -0.00002 0.00004 0.00000 0.00028 -0.00010 -0.00002 0.00003 -0.00004 -0.00007 0.00010 0.00000 0.00002 0.00001 0.00004 0.00003 0.00013 0.00000 0.00014 0.00002 0.00002 0.00001 0.00009 0.00033 -0.00004 -0.00001 -0.00014 0.00010 -0.00028 -0.00002 -0.00013 0.00016 0.00002 0.00013 -0.00006 -0.00010 -0.00001 0.00002 -0.00013 0.00006 0.00007 -0.00011 0.00010 0.00001 0.00007 0.00010 -0.00018 0.00005 -0.00019 0.00014 0.00000 0.00010 -0.00010 0.00004 -0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00007 0.00011 -0.00018 -0.00006 0.00006 0.00000 -0.00006 0.00002 0.00004 -0.00005 0.00003 0.00003 -0.00005 0.00003 0.00002 0.00021 -0.00031 0.00036 -0.00069 -0.00196 -0.00175 -0.00195 -0.00173 -0.00231 -0.00210 0.00027 0.00025 0.00031 0.00019 0.00017 0.00024 0.00055 0.00053 0.00059 0.00008 0.00008 -0.00012 -0.00012 0.00029 -0.00013 0.00050 0.00008 0.00075 0.00079 0.00077 0.00064 0.00068 0.00066 0.00068 0.00072 0.00070 -0.00012 -0.00012 0.00013 0.00013 -0.00114 -0.00086 -0.00140 -0.00111 -0.00009 -0.00007 0.00016 0.00017 -0.00046 -0.00032 -0.00004 0.00009 0.00036 0.00024 0.00009 -0.00004 0.00016 0.00020 0.00043 0.00048 0.00005 -0.00008 0.00003 -0.00010 -0.00043 0.00012 -0.00031 0.00024 -0.00069 0.00040 -0.00073 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">3.46184 2.58422 2.58425 2.86804 2.94034 2.09186 2.09062 2.67897 2.67663 2.91555 2.09097 2.09317 2.68208 2.81449 2.68531 2.07228 2.66072 2.68699 2.68730 2.66213 2.06928 2.09086 2.09013 2.08825 2.06668 2.66669 2.06905 2.66649 2.06913 2.07107 2.07111 2.02966 1.96666 1.91007 1.92183 1.89821 1.89290 1.87159 2.10321 2.14849 2.03100 1.95414 1.90403 1.90397 1.91690 1.91993 1.86250 2.10952 2.06307 2.11059 2.14532 2.05368 2.08379 2.09185 2.04972 2.14161 2.12332 2.12509 2.03477 2.10398 2.09894 2.07965 1.94101 1.93738 1.93974 1.88062 1.88131 1.88117 2.08138 2.09570 2.10603 2.09004 2.10815 2.08459 2.09008 2.10799 2.08471 2.16092 2.01871 2.10353 2.16088 2.01855 2.10372 -0.00260 -3.13665 -0.00107 -3.13546 -1.65379 1.45288 0.46048 -2.71603 2.51359 -0.66293 -3.13608 -1.01059 1.01784 1.02609 -3.13161 -1.10318 -1.00388 1.12161 -3.13315 3.10492 -0.00625 -0.00403 -3.11519 0.03906 -3.10751 -3.13611 0.00050 -1.03794 1.05568 -3.13402 3.12715 -1.06240 1.03107 1.08216 -3.10740 -1.01392 3.14055 -0.03197 0.00361 3.11427 2.58677 -0.55336 -0.55960 2.58345 0.00042 3.10435 -3.13652 -0.03258 3.14004 0.01095 0.00332 -3.12577 -3.14064 -0.03002 -0.00044 3.11018 3.13727 -0.03506 -0.00293 3.10793 -0.00375 3.12526 -3.10810 0.02092 0.00339 3.13708 -3.10766 0.02604 0.00388 3.13794 -3.10738 0.02668</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">0.000135 0.000021 0.004619 0.001373</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.527837e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 15 16 4 5 17 18 7 8 11 19 20 7 9 10 21 12 13 14 12 22 23 24 25 26 15 27 16 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8321 1.3675 1.3675 1.5177 1.556 1.1069 1.1062 1.4176 1.4164 1.5428 1.1065 1.1076 1.4193 1.4892 1.4211 1.0966 1.408 1.4219 1.4221 1.4087 1.095 1.1064 1.106 1.105 1.0936 1.4111 1.0949 1.411 1.0949 1.096 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">15 4 4 4 5 5 17 3 3 7 3 3 3 11 11 19 7 7 9 4 4 6 1 1 4 6 6 13 6 6 12 5 5 5 23 23 24 8 8 10 9 9 15 9 9 16 2 2 13 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">16 5 17 18 17 18 18 7 8 8 11 19 20 19 20 20 9 10 10 6 21 21 4 12 12 13 14 14 12 22 22 23 24 25 24 25 25 10 26 26 15 27 27 16 28 28 13 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">116.2861 112.6624 109.441 110.113 108.7672 108.4498 107.2501 120.5063 123.1067 116.3585 111.9627 109.0856 109.0929 109.8362 110.0048 106.7121 120.874 118.2018 120.9237 122.9239 117.6617 119.3917 119.85 117.4343 122.7152 121.6544 121.7696 116.576 120.5493 120.2547 119.1613 111.209 111.0045 111.1409 107.7507 107.7924 107.7826 119.2506 120.0685 120.677 119.7539 120.7843 119.4384 119.7566 120.7775 119.4427 123.8146 115.6618 120.5219 123.8122 115.6528 120.5334</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">16 16 15 15 5 5 17 17 18 18 4 4 4 17 17 17 18 18 18 3 3 8 8 3 3 7 7 3 3 3 19 19 19 20 20 20 9 9 10 10 7 7 10 10 7 7 9 9 1 1 4 4 6 6 14 14 6 6 13 13 6 6 22 22 9 9 27 27 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">15 15 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">13 29 14 30 7 8 7 8 7 8 11 19 20 11 19 20 11 19 20 6 21 6 21 1 12 1 12 23 24 25 23 24 25 23 24 25 4 21 4 21 13 14 13 14 12 22 12 22 10 26 10 26 15 27 15 27 16 28 16 28 8 26 8 26 2 29 2 29 2 30 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.1611 -179.6987 -0.0815 -179.6094 -94.6424 83.3441 26.4953 -155.5182 144.1506 -37.8628 -179.6995 -57.9168 58.2999 58.7795 -179.4379 -63.2212 -57.5496 64.233 -179.5503 177.8942 -0.3626 -0.2236 -178.4804 2.2213 -178.04 -179.7147 0.0241 -59.5129 60.4407 -179.6108 179.1361 -60.9103 59.0382 61.9643 -178.0821 -58.1336 179.9471 -1.825 0.1994 178.4274 148.2764 -31.6562 -31.9828 148.0846 0.0293 177.8706 -179.7183 -1.877 179.9372 0.6461 0.1925 -179.0986 -179.9663 -1.7337 -0.0303 178.2023 179.7433 -2.0204 -0.1926 178.0438 -0.2177 179.069 -178.0824 1.2043 0.2186 179.7349 -178.0379 1.4783 0.2619 179.7679 -177.9981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <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="3.7456"
                                 y3="-1.9459"
                                 z3="0.2232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.5550"
                                 y3="0.8289"
                                 z3="-0.0838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.8996" y3="0.9994" z3="0.5475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.8249"
                                 y3="-0.0154"
                                 z3="0.3259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.4290"
                                 y3="1.5781"
                                 z3="-0.7707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5291"
                                 y3="-0.4983"
                                 z3="0.0722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.5006" y3="0.4204" z3="0.2764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1194"
                                 y3="-1.3700"
                                 z3="0.1708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9024"
                                 y3="-0.0458"
                                 z3="0.0193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.2343"
                                 y3="-1.8528"
                                 z3="-0.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.4980"
                                 y3="2.6336"
                                 z3="-0.5363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.0900"
                                 y3="-2.2887"
                                 z3="-0.0339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8325"
                                 y3="-0.7286"
                                 z3="-0.7562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.2965"
                                 y3="1.0736"
                                 z3="0.7435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.1346"
                                 y3="-0.2551"
                                 z3="-0.7737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6225"
                                 y3="1.4667"
                                 z3="0.6589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.5003"
                                 y3="1.8182"
                                 z3="1.1622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7215"
                                 y3="0.5910"
                                 z3="1.1467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.8467"
                                 y3="0.7793"
                                 z3="-1.3950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.6061"
                                 y3="2.0257"
                                 z3="-1.3415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.3044"
                                 y3="1.4859"
                                 z3="0.3674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.0048"
                                 y3="-2.6075"
                                 z3="-0.2156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.1024"
                                 y3="3.4684"
                                 z3="0.0508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.3541"
                                 y3="2.2112"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.8562"
                                 y3="3.0294"
                                 z3="-1.4917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.3030"
                                 y3="-3.3484"
                                 z3="-0.1508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.5866"
                                 y3="-1.5904"
                                 z3="-1.3669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.6308"
                                 y3="1.6343"
                                 z3="1.3904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.8971"
                                 y3="-0.7475"
                                 z3="-1.3683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.9828"
                                 y3="2.3291"
                                 z3="1.2100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">217.6094999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14ClN/c1-2-3-13-10-12(4-5-14(13)15)11-6-8-16-9-7-11/h4-10H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,3,10,12,13,14,15,16,7,9,6,4,8,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30ClN2CC3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s1s4;s6;s6;s5;s8s10;s9;s9;s2s13;s2s14;s3;s3;s5;s5;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9019886 0.2358279 0.1957166</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0348 -0.0723 -0.0321</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0363</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.3829 -94.0256 -101.4750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4384 0.8003 5.2893</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.4217 10.9356 3.4862 9.4384 0.8003 5.2893</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.3786 9.0149 -2.3400 -43.1408 -12.9953 -7.5251 -39.8394 11.4740 1.0759 -14.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6200.3514 -1400.8984 -293.8750 263.6006 27.5933 46.5128 27.7850 -8.7020 4.8785 -1189.0555 -947.0585 -288.8559 51.5574 -19.2103 29.1715</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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-4.721622"
                                 y3="0.808438"
                                 z3="-0.064374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="2.939184"
                                 y3="1.079922"
                                 z3="0.553104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.855796"
                                 y3="0.035529"
                                 z3="0.356118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.54904"
                                 y3="1.572063"
                                 z3="-0.791177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.559583"
                                 y3="-0.511653"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.491101"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.978603"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="2.6272"
                                 z3="-0.571935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-2.298039"
                                 z3="-0.046512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.940549"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.441111"
                                 y3="1.037901"
                                 z3="0.804561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.274515"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 z3="0.724053">
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                           <atom elementType="H"
                                 id="a17"
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                                 y3="1.949896"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="3.754489"
                                 y3="0.669128"
                                 z3="1.17783">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.962289"
                                 y3="0.704698"
                                 z3="-1.340034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.742207"
                                 y3="1.993377"
                                 z3="-1.422344">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="0.25441"
                                 y3="1.480463"
                                 z3="0.414294">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.007318"
                                 y3="-2.629708"
                                 z3="-0.238755">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="4.260014"
                                 y3="3.512712"
                                 z3="-0.037563">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="5.484222"
                                 y3="2.212462"
                                 z3="0.028493">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="5.071598"
                                 y3="2.972084"
                                 z3="-1.534737">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="1.384953"
                                 y3="-3.353206"
                                 z3="-0.16571">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-2.653031"
                                 y3="-1.547151"
                                 z3="-1.436652">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-1.766334"
                                 y3="1.567345"
                                 z3="1.485168">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.02522"
                                 y3="-0.739386"
                                 z3="-1.435999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.164724"
                                 y3="2.274616"
                                 z3="1.317352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">217.6094999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14ClN/c1-2-3-13-10-12(4-5-14(13)15)11-6-8-16-9-7-11/h4-10H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,3,10,12,13,14,15,16,7,9,6,4,8,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30ClN2CC3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s1s4;s6;s6;s5;s8s10;s9;s9;s2s13;s2s14;s3;s3;s5;s5;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.019131 0.000000 3.173666 7.690444 0.000000 2.818881 6.636010 1.517659 0.000000 3.671645 8.337578 1.556026 2.558182 0.000000 4.650493 4.368670 3.873098 2.492231 4.687950 0.000000 4.113825 5.240379 2.548970 1.417620 3.447468 1.419295 0.000000 1.832145 7.187578 2.580231 1.416373 3.381024 2.818969 2.408049 0.000000 6.139689 2.879455 5.075583 3.849390 5.822522 1.489217 2.530099 4.308151 0.000000 4.098550 5.242807 4.379060 2.862051 5.159142 1.421057 2.437229 2.430041 2.532242 0.000000 4.703957 9.562970 2.568500 3.924639 1.542812 6.119285 4.793579 4.760695 7.181615 6.656118 0.000000 2.777801 6.619232 3.881676 2.478735 4.627761 2.457391 2.808044 1.407978 3.824548 1.408686 6.082185 0.000000 6.989627 2.451323 6.291666 4.987749 6.879532 2.542079 3.773737 5.202710 1.421918 3.040303 8.297934 4.425742 0.000000 6.995557 2.451210 5.386332 4.435004 6.222026 2.543658 3.039263 5.193954 1.422095 3.776292 7.399192 4.955624 2.419404 0.000000 8.375919 1.367511 7.459994 6.245721 8.033230 3.826919 4.937673 6.572674 2.450407 4.425393 9.383037 5.822376 1.411080 2.758822 0.000000 8.380602 1.367525 6.744305 5.831027 7.498877 3.827878 4.423721 6.565940 2.450499 4.940330 8.629023 6.219196 2.758926 1.410971 2.323053 0.000000 4.203894 7.420332 1.106931 2.155662 2.180550 4.070044 2.662536 3.438806 5.039815 4.857589 2.790542 4.614078 6.358487 5.050979 7.388414 6.344299 0.000000 2.776005 8.567784 1.106235 2.163722 2.175888 4.606155 3.388205 2.771030 5.892212 4.892211 2.775459 4.150419 7.113636 6.217779 8.321059 7.600210 1.781938 0.000000 3.078930 8.777721 2.184379 2.786043 1.106500 4.892405 3.851131 3.135750 6.145107 5.072368 2.182469 4.330034 7.067933 6.761202 8.309398 8.058850 3.091050 2.526675 0.000000 4.412349 7.678340 2.185314 2.789591 1.107636 4.407480 3.245415 3.748093 5.350132 5.054185 2.185482 4.788513 6.325136 5.721785 7.392913 6.902366 2.525610 3.088569 1.776533 0.000000 4.975285 5.043970 2.718035 2.157697 3.509435 2.178230 1.096618 3.398453 2.740979 3.433004 4.651439 3.904418 4.057465 2.759348 4.999455 4.060348 2.409760 3.673119 4.174668 3.134558 0.000000 4.942235 5.064318 5.473872 3.956613 6.222576 2.187808 3.436838 3.419007 2.758327 1.095015 7.732148 2.164882 2.778984 4.073773 4.080570 5.018105 5.931058 5.963543 6.085070 6.068998 4.348786 0.000000 5.473248 9.379958 2.830538 4.245709 2.199895 6.279906 4.890092 5.304449 7.190618 7.012348 1.106426 6.603299 8.381919 7.192979 9.359136 8.353282 2.598738 3.133481 3.109664 2.555335 4.514319 8.094109 0.000000 4.461703 10.302386 2.834622 4.244037 2.197021 6.629537 5.313699 4.887481 7.801783 7.022876 1.106044 6.274347 8.955194 8.049396 10.099316 9.336818 3.161914 2.587437 2.542144 3.109915 5.294866 8.102970 1.787092 0.000000 5.358339 10.136591 3.533631 4.747638 2.197982 6.815074 5.558143 5.492925 7.833518 7.323101 1.105033 6.751123 8.849551 8.102726 9.913314 9.277512 3.803696 3.794260 2.531702 2.529142 5.406381 8.367369 1.786750 1.786330 0.000000 2.881388 7.390522 4.752362 3.460855 5.415971 3.451766 3.901499 2.172881 4.709886 2.180003 6.827215 1.093627 5.106941 5.904406 6.485290 7.106367 5.567047 4.857877 4.948563 5.657492 4.997888 2.500349 7.444677 6.915083 7.448146 0.000000 6.738843 3.422136 6.491033 5.103766 6.972218 2.783304 4.094251 5.054094 2.194142 2.796171 8.458847 4.093579 1.094894 3.427891 2.169936 3.852243 6.735929 7.266617 6.988750 6.453227 4.587555 2.305485 8.680430 9.082744 8.950028 4.602439 0.000000 6.749585 3.422097 4.821641 4.091581 5.782297 2.785789 2.796609 5.037804 2.194255 4.096548 6.823762 5.063350 3.427819 1.094926 3.852149 2.169910 4.319693 5.601851 6.445390 5.381642 2.288607 4.600356 6.513066 7.423519 7.605947 6.071888 4.361577 0.000000 9.123612 2.090284 8.408218 7.152660 8.903736 4.720571 5.898013 7.361693 3.448601 5.115987 10.283474 6.493458 2.182449 3.854410 1.095957 3.300464 8.398523 9.268187 9.103291 8.234142 6.018787 4.598940 10.307838 11.013923 10.757810 7.038182 2.505945 4.947177 0.000000 9.131454 2.090211 7.244093 6.494932 8.027555 4.722087 5.114931 7.351054 3.448802 5.900898 9.024813 7.122713 3.854529 2.182490 3.300411 1.095977 6.694843 8.081522 8.693371 7.435774 4.579840 6.036811 8.622349 9.734844 9.691776 8.041814 4.947288 2.506127 4.172003 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8930205 0.2202744 0.1853376</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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 41418 LenC2= 7327 LenP2D= 23898.</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= 196 RedAO= T EigKep= 5.96D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30.</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">-1055.49147309085</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.57856944099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087096350149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.75818511798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179615676986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.75916460868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000979490694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78537210457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026207495894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78640314931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001031044744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78649002917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086879857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78650526761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015238443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78650720953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001941913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78645376228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053447251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78645396079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78645390894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78645401492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78645401829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78645401844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78645401847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78645401849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1055.78645402</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.052572800947e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.671867057319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.465795985552e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.00555951e-01 -2.84375743e-02 -1.26330223e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042166261 -0.014780542 0.001405051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013536487 0.004517858 -0.000471196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001579047 0.007178636 0.005177826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012898466 0.014369331 0.008061109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002742401 0.000102167 -0.001224228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004252424 0.002753336 -0.001032601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005028637 -0.003740865 -0.000726617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031656888 0.002266604 -0.003090815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015833073 -0.005668660 0.000862809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007728717 -0.014205380 -0.001373215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003183789 0.002622601 -0.001683433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002324767 -0.011749777 -0.002313270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009552699 -0.006593761 -0.007830461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004448907 0.011159024 0.007255615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017095363 -0.002305835 -0.006622377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012749418 0.012174372 0.005304811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003361247 0.006055099 0.001094078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006891982 -0.004632301 -0.000432777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000927100 -0.006359413 -0.003237645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006762010 0.000756461 -0.002871940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001998671 0.004302592 0.000606764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006233942 -0.000709566 -0.000023108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529514 0.006112241 0.004259314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006030260 -0.001627802 0.003727990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003681656 0.003901658 -0.005124890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003179113 -0.004694393 0.000010678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004864619 -0.004210068 -0.002277428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006258218 0.000516699 0.002828908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005303985 -0.004082712 -0.004579870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002187019 0.006572397 0.004320918</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042166261</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008375632</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80318011503</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80321626055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036145520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80321627217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80321636681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80321640651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80321640936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80321640948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80321640948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80321640949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1055.80321641</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.051391042763e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.623055369070e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.442094049137e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-100.709855 -14.002595 -9.974602 -9.943975 -9.941629 -9.941579 -9.938142 -9.936501 -9.929363 -9.926356 -9.924543 -9.923023 -9.922992 -9.908173 -9.900003 -9.886932 -9.188854 -7.014411 -7.001082 -7.000586 -0.868379 -0.821564 -0.780398 -0.746424 -0.730664 -0.699544 -0.690257 -0.675622 -0.623205 -0.586277 -0.582405 -0.558754 -0.542437 -0.523317 -0.485036 -0.455916 -0.443170 -0.433677 -0.429411 -0.412098 -0.402979 -0.397374 -0.388871 -0.379490 -0.377697 -0.362729 -0.352282 -0.345244 -0.343310 -0.327132 -0.321216 -0.309533 -0.304782 -0.303083 -0.289025 -0.273955 -0.266665 -0.247031 -0.239814 -0.219784 -0.206410 -0.086894 -0.060288 -0.053139 -0.030471 -0.022037 0.061676 0.083561 0.086419 0.090985 0.093237 0.105860 0.115282 0.121559 0.129884 0.139563 0.143239 0.143885 0.149255 0.164019 0.169476 0.175015 0.179687 0.180357 0.192592 0.195306 0.205640 0.215212 0.219220 0.222396 0.235291 0.252444 0.258942 0.265519 0.270621 0.272716 0.277242 0.287441 0.290302 0.301609 0.310676 0.314252 0.321005 0.327850 0.329600 0.341419 0.352658 0.356121 0.357279 0.361660 0.367447 0.382575 0.383474 0.393048 0.398268 0.401958 0.414483 0.417555 0.427610 0.437556 0.446368 0.452908 0.465942 0.469550 0.481090 0.507943 0.511876 0.535997 0.546740 0.553427 0.573023 0.592805 0.601814 0.608070 0.618146 0.625003 0.633424 0.643211 0.668966 0.689040 0.699263 0.709484 0.748488 0.780569 0.819005 0.839638 0.848067 0.871649 0.887014 0.919196 0.927871 0.937437 0.940390 0.957325 0.967391 1.012860 1.029994 1.032996 1.059767 1.069442 1.088951 1.108411 1.115695 1.133019 1.151070 1.160624 1.174792 1.180712 1.213057 1.254247 1.284742 1.319973 1.339227 1.397020 1.451684 1.488648 5.880215 5.907611 5.926725 8.834604 22.277064 22.433625 22.506865 22.523901 22.545741 22.565678 22.625732 22.643808 22.660711 22.661910 22.679530 22.700506 22.719173 22.782232 31.505196 217.740366</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1195.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-15T18:00:55.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.004763 0.015409 -0.560679 0.648553 -0.370388 0.437286 -0.597424 -0.438472 0.349795 -0.426294 -0.690495 -0.224862 -0.336220 -0.333872 -0.375018 -0.379250 0.209567 0.231031 0.226550 0.216021 0.258036 0.249745 0.210850 0.217495 0.225247 0.253249 0.244157 0.244039 0.245852 0.245329</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">0.74383 1.22402 0.97470 1.01005 1.08794 0.92847 1.78450 1.80081 1.80221 0.22877 0.22739 0.22785 0.69037 0.89925 0.91092 0.62309 0.91594 0.97644 1.15982 0.83030 0.89600 0.74486 1.13891 0.90508 0.86217 0.26885 0.07931 0.11474 1.17426 0.81416 0.72136 0.68862 0.89797 0.89119 0.88742 0.15556 0.17079 0.14028 1.17440 0.81387 0.75658 0.37793 0.92009 0.89496 0.76473 -0.17167 -0.32608 0.18139 1.17432 0.81429 0.72665 0.60629 0.88769 0.89648 0.86189 0.12389 0.14102 0.12406 1.17435 0.81386 0.75376 0.43791 0.90605 0.91810 0.78267 -0.13450 -0.27063 0.21867 1.17436 0.81387 0.74785 0.59996 0.91067 0.93558 0.77108 0.12468 0.25527 0.25465 1.17450 0.81380 0.74212 0.74655 0.75949 0.93224 0.83745 0.01707 0.06123 0.26225 1.17440 0.81387 0.75903 0.43847 0.90570 0.85796 0.82518 -0.11809 -0.00614 0.01619 1.17437 0.81400 0.75027 0.57781 0.92607 0.92186 0.76728 0.13754 0.09511 0.24372 1.17426 0.81438 0.72532 0.68442 0.89089 0.89242 0.91847 0.17664 0.18122 0.22734 1.17437 0.81404 0.75252 0.52359 0.90779 0.94007 0.77167 -0.02861 0.14306 0.22735 1.17437 0.81400 0.75092 0.55851 0.91030 0.86976 0.84059 0.00482 0.21356 0.19467 1.17436 0.81399 0.75091 0.55897 0.92206 0.85645 0.84230 0.07184 0.13698 0.20178 1.17444 0.81415 0.76747 0.50419 0.93031 0.82792 0.82054 0.17834 0.15181 0.17836 1.17444 0.81414 0.76704 0.50633 0.89368 0.86877 0.81639 0.15464 0.17921 0.17599 0.51383 0.27825 0.50947 0.26568 0.51311 0.26304 0.51407 0.27661 0.51551 0.23517 0.51518 0.23760 0.51085 0.27997 0.51047 0.27379 0.51077 0.26535 0.51161 0.23241 0.51438 0.24944 0.51457 0.24885 0.51636 0.24294 0.51636 0.24340</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.056532 -0.000047 -0.541609 0.613774 -0.356585 0.399763 -0.587981 -0.346690 0.333439 -0.408026 -0.685361 -0.225847 -0.331467 -0.329649 -0.347518 -0.350634 0.207921 0.224856 0.223852 0.209315 0.249320 0.247227 0.209185 0.215744 0.223881 0.255977 0.236182 0.236582 0.240693 0.240238</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">6.71880565e-01 4.37468216e-02 -2.91177653e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7077 0.1112 -0.0740</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7130</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.6581 -94.4138 -101.9137</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1510 0.7956 5.7696</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.9962 11.2481 3.7481 10.1510 0.7956 5.7696</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.6652 9.1226 -4.1763 -42.0335 -6.5126 -9.5825 -41.5249 11.9286 0.5576 -15.1328</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6649.1234 -1397.2736 -313.0814 284.5397 42.7225 44.3413 27.0680 0.8230 4.1759 -1251.1979 -1009.8164 -292.1984 59.1772 -18.6169 26.3985</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1055.8032164</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.452E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.176E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.1493291,8.3626748,2.7866544,7.5470476,0.5915084,4.28952</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14Cl1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6718806 0.0437468 -0.0291178</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.86353702"
                        y3="-1.93937722"
                        z3="0.23442549">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000125184 0.000047952 0.000000645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004990 -0.000000590 -0.000005159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014743 0.000034621 -0.000095387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000087380 0.000019505 0.000026707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001096 -0.000014372 0.000056331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000086573 -0.000050846 -0.000021158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001371 0.000018885 0.000015113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000222037 -0.000119939 -0.000028058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000100997 0.000017904 0.000010732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015061 0.000011833 0.000020973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008155 0.000006889 0.000006131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005278 0.000038148 -0.000010589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000037251 -0.000014013 -0.000009511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000058408 -0.000008984 0.000000766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000050200 0.000039631 -0.000040271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000078047 -0.000029055 0.000055494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009110 0.000014659 0.000003165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000024209 -0.000017630 0.000041137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007203 0.000001373 -0.000005782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014724 0.000009563 -0.000014068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011496 0.000002773 0.000008076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000320 -0.000008496 -0.000006194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004731 0.000012733 0.000016657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006700 -0.000004018 0.000008753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000413 0.000014040 -0.000012266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004748 -0.000017850 -0.000007699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008680 -0.000008291 -0.000005567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000024571 0.000004598 -0.000001380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003302 -0.000017082 -0.000001194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009298 0.000016061 -0.000006396</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.7216219"
                        y3="0.80843818"
                        z3="-0.06437409"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.93918387"
                        y3="1.07992219"
                        z3="0.55310441"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.85579575"
                        y3="0.03552936"
                        z3="0.35611816"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.54903978"
                        y3="1.57206257"
                        z3="-0.79117677"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55958322"
                        y3="-0.51165296"
                        z3="0.0772832"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.49110147"
                        y3="0.41552845"
                        z3="0.30265964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.13259981"
                        y3="-1.34175467"
                        z3="0.17561624"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.97860341"
                        y3="-0.06219039"
                        z3="0.03110095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.22112305"
                        y3="-1.88069411"
                        z3="-0.09756893"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.65307185"
                        y3="2.62719996"
                        z3="-0.57193457"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.12335162"
                        y3="-2.29803899"
                        z3="-0.04651158"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94054863"
                        y3="-0.71118074"
                        z3="-0.79068013"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.44111098"
                        y3="1.03790078"
                        z3="0.80456065"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.27451474"
                        y3="-0.25128729"
                        z3="-0.80407905"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.79380453"
                        y3="1.43106403"
                        z3="0.72405253"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.51847344"
                        y3="1.94989642"
                        z3="1.09296047"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.75448872"
                        y3="0.66912816"
                        z3="1.17783031"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.9622895"
                        y3="0.70469794"
                        z3="-1.3400342"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.74220711"
                        y3="1.99337716"
                        z3="-1.42234398"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.25440961"
                        y3="1.48046331"
                        z3="0.4142937"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.00731801"
                        y3="-2.62970846"
                        z3="-0.23875488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.2600144"
                        y3="3.51271156"
                        z3="-0.03756278"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.48422233"
                        y3="2.21246159"
                        z3="0.02849315"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.07159757"
                        y3="2.97208431"
                        z3="-1.53473734"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.38495337"
                        y3="-3.35320551"
                        z3="-0.16570958"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.65303124"
                        y3="-1.54715114"
                        z3="-1.43665214"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.76633366"
                        y3="1.56734516"
                        z3="1.48516805"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.02521956"
                        y3="-0.73938586"
                        z3="-1.43599923"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.16472428"
                        y3="2.27461621"
                        z3="1.3173523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">217.6094999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14ClN/c1-2-3-13-10-12(4-5-14(13)15)11-6-8-16-9-7-11/h4-10H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,3,10,12,13,14,15,16,7,9,6,4,8,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30ClN2CC3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s1s4;s6;s6;s5;s8s10;s9;s9;s2s13;s2s14;s3;s3;s5;s5;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000175484</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Sep-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14ClN)]</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="3.86354"
                        y3="-1.93938"
                        z3="0.23443"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.72162"
                        y3="0.80844"
                        z3="-0.06437"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.93918"
                        y3="1.07992"
                        z3="0.5531"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8558"
                        y3="0.03553"
                        z3="0.35612"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.54904"
                        y3="1.57206"
                        z3="-0.79118"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55958"
                        y3="-0.51165"
                        z3="0.07728"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4911"
                        y3="0.41553"
                        z3="0.30266"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1326"
                        y3="-1.34176"
                        z3="0.17562"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9786"
                        y3="-0.06219"
                        z3="0.0311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.22112"
                        y3="-1.88069"
                        z3="-0.09757"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.65307"
                        y3="2.6272"
                        z3="-0.57194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.12335"
                        y3="-2.29804"
                        z3="-0.04651"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94055"
                        y3="-0.71118"
                        z3="-0.79068"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.44111"
                        y3="1.0379"
                        z3="0.80456"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.27452"
                        y3="-0.25129"
                        z3="-0.80408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.79381"
                        y3="1.43106"
                        z3="0.72405"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.51847"
                        y3="1.9499"
                        z3="1.09296"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.75449"
                        y3="0.66913"
                        z3="1.17783"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.96229"
                        y3="0.7047"
                        z3="-1.34003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.74221"
                        y3="1.99338"
                        z3="-1.42234"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.25441"
                        y3="1.48046"
                        z3="0.41429"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.00732"
                        y3="-2.62971"
                        z3="-0.23876"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.26001"
                        y3="3.51271"
                        z3="-0.03756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.48422"
                        y3="2.21246"
                        z3="0.02849"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.0716"
                        y3="2.97208"
                        z3="-1.53474"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.38495"
                        y3="-3.35321"
                        z3="-0.16571"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.65303"
                        y3="-1.54715"
                        z3="-1.43665"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.76633"
                        y3="1.56735"
                        z3="1.48517"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.02522"
                        y3="-0.73939"
                        z3="-1.4360"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.16472"
                        y3="2.27462"
                        z3="1.31735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 Cl 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">217.6094999999999</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/C14H14ClN/c1-2-3-13-10-12(4-5-14(13)15)11-6-8-16-9-7-11/h4-10H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,3,10,12,13,14,15,16,7,9,6,4,8,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30ClN2CC3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s1s4;s6;s6;s5;s8s10;s9;s9;s2s13;s2s14;s3;s3;s5;s5;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;/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-12287.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=000175484-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000175484</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000208 0.000046 0.024551 0.006799</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">-1.257910e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1073.7670597813</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="3.863537"
                                 y3="-1.939377"
                                 z3="0.234425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.721622"
                                 y3="0.808438"
                                 z3="-0.064374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.939184"
                                 y3="1.079922"
                                 z3="0.553104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.855796"
                                 y3="0.035529"
                                 z3="0.356118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.54904"
                                 y3="1.572063"
                                 z3="-0.791177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.559583"
                                 y3="-0.511653"
                                 z3="0.077283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.491101"
                                 y3="0.415528"
                                 z3="0.30266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1326"
                                 y3="-1.341755"
                                 z3="0.175616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.978603"
                                 y3="-0.06219"
                                 z3="0.031101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.221123"
                                 y3="-1.880694"
                                 z3="-0.097569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.653072"
                                 y3="2.6272"
                                 z3="-0.571935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.123352"
                                 y3="-2.298039"
                                 z3="-0.046512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.940549"
                                 y3="-0.711181"
                                 z3="-0.79068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.441111"
                                 y3="1.037901"
                                 z3="0.804561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.274515"
                                 y3="-0.251287"
                                 z3="-0.804079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.793805"
                                 y3="1.431064"
                                 z3="0.724053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.518473"
                                 y3="1.949896"
                                 z3="1.09296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.754489"
                                 y3="0.669128"
                                 z3="1.17783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.962289"
                                 y3="0.704698"
                                 z3="-1.340034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.742207"
                                 y3="1.993377"
                                 z3="-1.422344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.25441"
                                 y3="1.480463"
                                 z3="0.414294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.007318"
                                 y3="-2.629708"
                                 z3="-0.238755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.260014"
                                 y3="3.512712"
                                 z3="-0.037563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.484222"
                                 y3="2.212462"
                                 z3="0.028493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.071598"
                                 y3="2.972084"
                                 z3="-1.534737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.384953"
                                 y3="-3.353206"
                                 z3="-0.16571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.653031"
                                 y3="-1.547151"
                                 z3="-1.436652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.766334"
                                 y3="1.567345"
                                 z3="1.485168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.02522"
                                 y3="-0.739386"
                                 z3="-1.435999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.164724"
                                 y3="2.274616"
                                 z3="1.317352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">217.6094999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14ClN/c1-2-3-13-10-12(4-5-14(13)15)11-6-8-16-9-7-11/h4-10H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,3,10,12,13,14,15,16,7,9,6,4,8,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30ClN2CC3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s1s4;s6;s6;s5;s8s10;s9;s9;s2s13;s2s14;s3;s3;s5;s5;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.019131 0.000000 3.173665 7.690444 0.000000 2.818880 6.636010 1.517659 0.000000 3.671645 8.337579 1.556027 2.558183 0.000000 4.650492 4.368670 3.873098 2.492230 4.687950 0.000000 4.113825 5.240379 2.548971 1.417621 3.447469 1.419294 0.000000 1.832144 7.187578 2.580231 1.416373 3.381024 2.818969 2.408050 0.000000 6.139688 2.879455 5.075582 3.849390 5.822522 1.489217 2.530098 4.308151 0.000000 4.098550 5.242807 4.379060 2.862051 5.159143 1.421057 2.437228 2.430041 2.532242 0.000000 4.703957 9.562970 2.568500 3.924639 1.542812 6.119285 4.793580 4.760695 7.181614 6.656118 0.000000 2.777801 6.619233 3.881676 2.478735 4.627762 2.457391 2.808043 1.407978 3.824548 1.408686 6.082185 0.000000 6.989627 2.451323 6.291666 4.987750 6.879533 2.542080 3.773737 5.202710 1.421919 3.040303 8.297935 4.425742 0.000000 6.995558 2.451210 5.386332 4.435004 6.222027 2.543658 3.039263 5.193955 1.422095 3.776292 7.399192 4.955625 2.419405 0.000000 8.375920 1.367511 7.459994 6.245721 8.033230 3.826919 4.937672 6.572674 2.450407 4.425394 9.383037 5.822377 1.411080 2.758822 0.000000 8.380602 1.367525 6.744306 5.831028 7.498878 3.827878 4.423721 6.565941 2.450500 4.940330 8.629024 6.219197 2.758927 1.410971 2.323053 0.000000 4.203894 7.420332 1.106931 2.155662 2.180550 4.070043 2.662536 3.438806 5.039814 4.857588 2.790543 4.614077 6.358487 5.050978 7.388413 6.344299 0.000000 2.776005 8.567785 1.106235 2.163722 2.175888 4.606155 3.388206 2.771030 5.892212 4.892211 2.775459 4.150419 7.113636 6.217780 8.321060 7.600211 1.781939 0.000000 3.078929 8.777721 2.184378 2.786042 1.106499 4.892405 3.851131 3.135750 6.145106 5.072367 2.182469 4.330034 7.067933 6.761201 8.309398 8.058850 3.091049 2.526675 0.000000 4.412348 7.678340 2.185313 2.789591 1.107636 4.407479 3.245416 3.748093 5.350131 5.054184 2.185482 4.788513 6.325136 5.721785 7.392913 6.902367 2.525609 3.088568 1.776533 0.000000 4.975285 5.043970 2.718035 2.157697 3.509436 2.178230 1.096618 3.398452 2.740978 3.433003 4.651439 3.904418 4.057466 2.759348 4.999455 4.060349 2.409759 3.673119 4.174667 3.134558 0.000000 4.942235 5.064317 5.473872 3.956613 6.222576 2.187808 3.436837 3.419007 2.758327 1.095015 7.732148 2.164883 2.778983 4.073773 4.080570 5.018105 5.931057 5.963542 6.085070 6.068998 4.348786 0.000000 5.473248 9.379957 2.830538 4.245710 2.199895 6.279906 4.890093 5.304450 7.190618 7.012348 1.106426 6.603299 8.381919 7.192978 9.359136 8.353282 2.598738 3.133481 3.109665 2.555335 4.514319 8.094108 0.000000 4.461703 10.302386 2.834622 4.244037 2.197021 6.629537 5.313699 4.887481 7.801782 7.022875 1.106043 6.274347 8.955194 8.049396 10.099316 9.336818 3.161914 2.587437 2.542144 3.109915 5.294865 8.102970 1.787092 0.000000 5.358339 10.136592 3.533631 4.747638 2.197982 6.815074 5.558143 5.492925 7.833518 7.323101 1.105032 6.751123 8.849551 8.102726 9.913315 9.277513 3.803697 3.794259 2.531702 2.529143 5.406381 8.367369 1.786750 1.786329 0.000000 2.881388 7.390521 4.752363 3.460856 5.415972 3.451766 3.901499 2.172882 4.709886 2.180003 6.827216 1.093627 5.106941 5.904406 6.485291 7.106367 5.567047 4.857877 4.948564 5.657492 4.997888 2.500349 7.444678 6.915084 7.448146 0.000000 6.738842 3.422136 6.491033 5.103765 6.972218 2.783304 4.094250 5.054093 2.194142 2.796171 8.458846 4.093579 1.094894 3.427891 2.169936 3.852243 6.735928 7.266617 6.988749 6.453227 4.587555 2.305484 8.680429 9.082743 8.950028 4.602439 0.000000 6.749586 3.422097 4.821641 4.091582 5.782298 2.785789 2.796609 5.037805 2.194255 4.096548 6.823763 5.063351 3.427819 1.094925 3.852148 2.169909 4.319693 5.601851 6.445390 5.381642 2.288608 4.600355 6.513066 7.423519 7.605947 6.071889 4.361576 0.000000 9.123612 2.090284 8.408219 7.152661 8.903737 4.720572 5.898013 7.361694 3.448601 5.115987 10.283474 6.493459 2.182449 3.854410 1.095957 3.300464 8.398522 9.268188 9.103291 8.234142 6.018788 4.598940 10.307838 11.013924 10.757811 7.038182 2.505946 4.947177 0.000000 9.131453 2.090211 7.244093 6.494932 8.027554 4.722087 5.114931 7.351054 3.448801 5.900898 9.024813 7.122713 3.854528 2.182489 3.300411 1.095977 6.694843 8.081522 8.693370 7.435773 4.579840 6.036810 8.622348 9.734844 9.691776 8.041814 4.947288 2.506126 4.172002 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14ClN</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="-3.503294"
                                 y3="-1.75613"
                                 z3="-0.232134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.161333"
                                 y3="0.728724"
                                 z3="0.075216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.487608"
                                 y3="1.234632"
                                 z3="-0.541779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.436472"
                                 y3="0.157229"
                                 z3="-0.347858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.082412"
                                 y3="1.741069"
                                 z3="0.803936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.961134"
                                 y3="-0.4639"
                                 z3="-0.070551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.06087"
                                 y3="0.495437"
                                 z3="-0.29321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.755009"
                                 y3="-1.211542"
                                 z3="-0.171471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.393146"
                                 y3="-0.057889"
                                 z3="-0.022969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.58122"
                                 y3="-1.822542"
                                 z3="0.100208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.153854"
                                 y3="2.829904"
                                 z3="0.58779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.775306"
                                 y3="-2.198699"
                                 z3="0.047851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.334824"
                                 y3="-0.738244"
                                 z3="0.796916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.888961"
                                 y3="1.029941"
                                 z3="-0.793129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.682143"
                                 y3="-0.319126"
                                 z3="0.811742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.252963"
                                 y3="1.381591"
                                 z3="-0.711393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.040592"
                                 y3="2.093027"
                                 z3="-1.079023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.314932"
                                 y3="0.850655"
                                 z3="-1.167761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.521891"
                                 y3="0.885028"
                                 z3="1.350189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.263238"
                                 y3="2.135799"
                                 z3="1.43639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.208076"
                                 y3="1.553018"
                                 z3="-0.401661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.34428"
                                 y3="-2.595509"
                                 z3="0.239196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.734007"
                                 y3="3.704654"
                                 z3="0.056075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.997139"
                                 y3="2.442394"
                                 z3="-0.013906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.561839"
                                 y3="3.184476"
                                 z3="1.551598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.068854"
                                 y3="-3.245783"
                                 z3="0.163894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.021959"
                                 y3="-1.567013"
                                 z3="1.440383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.230669"
                                 y3="1.581662"
                                 z3="-1.472185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.417591"
                                 y3="-0.831683"
                                 z3="1.442238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.649414"
                                 y3="2.215248"
                                 z3="-1.302161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">217.6094999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14ClN/c1-2-3-13-10-12(4-5-14(13)15)11-6-8-16-9-7-11/h4-10H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,5,3,10,12,13,14,15,16,7,9,6,4,8,1,2/E:(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30ClN2CC3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s1s4;s6;s6;s5;s8s10;s9;s9;s2s13;s2s14;s3;s3;s5;s5;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8930206 0.2202744 0.1853376</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= 8256 NPrTT= 41418 LenC2= 7327 LenP2D= 23898.</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= 196 RedAO= T EigKep= 5.96D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30.</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">-1055.54659270565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.62014056667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073547861015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78203282368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161892257018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.78000602200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002026801681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.79968990202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019683880021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80315478836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003464886332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80327486917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120080809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80328898270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014113530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80329155214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002569448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80322105646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070495685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80322125140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80322119450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80322132652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80322133032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80322133051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80322133058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.80322133058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1055.80322133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.051391005285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.623055362560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.442094076163e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   402653184 MDV=   216146180</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146180 LenY=   216107323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652684 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=190202015.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 5.51D+02 1.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 1.20D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 9.13D-01 1.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 1.20D-03 6.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 2.16D-07 6.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 1.53D-11 4.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 2.70D-15 3.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 432 with 93 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 172.59 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">260.369 12.701 159.125 8.885 -19.638 98.271</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">457.751 41.909 310.951 27.155 -61.325 171.694</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">PT1679.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-15T18:08:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-100.70985 -14.00259 -9.97460 -9.94397 -9.94163 -9.94158 -9.93814 -9.93650 -9.92937 -9.92636 -9.92454 -9.92302 -9.92299 -9.90817 -9.90000 -9.88693 -9.18885 -7.01441 -7.00108 -7.00058 -0.86838 -0.82157 -0.78040 -0.74642 -0.73066 -0.69954 -0.69026 -0.67562 -0.62321 -0.58628 -0.58240 -0.55875 -0.54244 -0.52332 -0.48504 -0.45592 -0.44317 -0.43368 -0.42941 -0.41210 -0.40298 -0.39737 -0.38887 -0.37949 -0.37770 -0.36273 -0.35228 -0.34524 -0.34331 -0.32713 -0.32122 -0.30953 -0.30478 -0.30308 -0.28902 -0.27396 -0.26666 -0.24703 -0.23981 -0.21978 -0.20641</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.08689 -0.06029 -0.05314 -0.03047 -0.02204 0.06168 0.08356 0.08642 0.09099 0.09324 0.10586 0.11528 0.12156 0.12988 0.13956 0.14324 0.14388 0.14925 0.16402 0.16947 0.17501 0.17969 0.18036 0.19259 0.19530 0.20564 0.21521 0.21921 0.22239 0.23529 0.25244 0.25894 0.26552 0.27062 0.27272 0.27724 0.28744 0.29030 0.30161 0.31067 0.31425 0.32100 0.32784 0.32960 0.34142 0.35266 0.35611 0.35728 0.36166 0.36745 0.38257 0.38347 0.39304 0.39825 0.40196 0.41448 0.41756 0.42761 0.43756 0.44637 0.45291 0.46595 0.46955 0.48108 0.50794 0.51187 0.53600 0.54675 0.55343 0.57302 0.59281 0.60182 0.60807 0.61815 0.62500 0.63342 0.64321 0.66897 0.68904 0.69926 0.70950 0.74849 0.78058 0.81900 0.83965 0.84807 0.87165 0.88701 0.91920 0.92787 0.93744 0.94039 0.95733 0.96739 1.01286 1.02999 1.03299 1.05977 1.06944 1.08896 1.10841 1.11569 1.13302 1.15107 1.16062 1.17479 1.18072 1.21306 1.25424 1.28474 1.31997 1.33923 1.39702 1.45168 1.48865 5.88021 5.90760 5.92674 8.83460 22.27706 22.43363 22.50687 22.52390 22.54574 22.56568 22.62573 22.64381 22.66071 22.66191 22.67953 22.70050 22.71917 22.78223 31.50520 217.74037</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.056504 -0.000041 -0.541640 0.613812 -0.356563 0.399817 -0.588059 -0.346751 0.333475 -0.408083 -0.685365 -0.225827 -0.331465 -0.329658 -0.347512 -0.350640 0.207927 0.224864 0.223861 0.209307 0.249326 0.247241 0.209185 0.215743 0.223883 0.255977 0.236191 0.236576 0.240683 0.240240</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.056504 -0.000041 -0.108849 0.613812 0.076605 0.399817 -0.338733 -0.346751 0.333475 -0.160842 -0.036554 0.030150 -0.095274 -0.093082 -0.106829 -0.110400</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">-6.70333881e-01 6.40201987e-02 2.92038864e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.60368684e+02 1.27013087e+01 1.59125135e+02 8.88490633e+00 -1.96380806e+01 9.82707874e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.0588 -0.0003 0.0015 0.0024 3.7380 8.5679 41.5991 44.8114 61.7473</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">41.5692 44.7786 61.7386 94.5583 99.1986 107.4963 160.8784 225.0016 243.2488 249.0032 266.2484 291.5457 306.5828 363.7471 370.7812 426.4731 461.2790 476.8859 531.8565 579.4807 633.3524 639.9124 662.4363 712.6328 738.2309 746.9141 748.5118 812.1062 836.5144 862.8316 873.3140 877.9282 903.5183 917.2657 952.0892 961.9563 962.6821 973.0502 1013.6192 1043.9243 1053.4337 1062.8277 1084.3685 1089.6663 1093.4350 1154.2997 1198.6547 1224.1101 1226.5863 1272.6877 1282.5295 1288.4567 1292.2221 1311.1196 1326.6518 1341.3979 1367.8389 1390.6142 1396.4783 1410.7957 1456.1250 1470.0722 1476.0839 1478.0102 1483.3030 1488.5584 1539.7552 1579.3017 1587.3409 1603.6673 2975.2005 2984.4358 2993.5739 3031.0489 3055.0487 3076.0666 3077.8181 3127.8722 3129.4403 3130.7008 3144.6235 3153.8276 3159.3026 3171.9429</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.9231 3.7611 7.1115 1.9676 5.0978 2.8593 6.2183 1.8213 2.0358 7.1504 3.1734 4.0270 3.9873 4.2915 2.5210 4.2115 4.0260 4.1319 3.8571 4.1762 4.6434 7.2261 6.9398 4.9238 4.0395 1.2252 2.4654 1.3252 1.5309 2.3010 1.3194 1.2567 2.7094 1.5823 1.4511 4.1912 1.4180 1.5505 5.2135 3.1815 2.7692 1.9996 1.5859 1.6125 2.1366 1.4452 1.9097 1.3216 1.3041 1.4157 1.3718 3.0434 1.1883 2.3856 1.8590 1.4330 3.7364 1.2140 3.1264 2.4638 2.0926 1.1573 1.0660 1.0793 2.0353 1.1260 6.8828 7.0610 5.7965 6.4461 1.0356 1.0597 1.0610 1.0989 1.1026 1.1014 1.0999 1.0887 1.0884 1.0898 1.0892 1.0950 1.0981 1.0964</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0040 0.0044 0.0160 0.0104 0.0296 0.0195 0.0948 0.0543 0.0710 0.2612 0.1325 0.2017 0.2208 0.3346 0.2042 0.4513 0.5047 0.5536 0.6428 0.8263 1.0974 1.7434 1.7943 1.4733 1.2971 0.4027 0.8138 0.5149 0.6311 1.0093 0.5929 0.5707 1.3032 0.7844 0.7750 2.2851 0.7743 0.8649 3.1560 2.0427 1.8106 1.3308 1.0987 1.1281 1.5051 1.1345 1.6166 1.1668 1.1560 1.3510 1.3295 2.9768 1.1691 2.4162 1.9277 1.5192 4.1188 1.3832 3.5922 2.8893 2.6142 1.4736 1.3684 1.3891 2.6384 1.4700 9.6143 10.3764 8.6051 9.7673 5.4011 5.5612 5.6022 5.9482 6.0634 6.1400 6.1391 6.2759 6.2801 6.2934 6.3461 6.4173 6.4578 6.4994</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0786 0.1510 0.7752 0.5365 1.1870 0.4698 0.2203 0.1894 0.0265 0.5455 2.3002 2.7017 0.0829 0.1661 0.1331 9.7061 17.2547 7.5617 11.7386 6.0235 0.3521 0.2242 1.2896 11.2871 4.6649 6.6284 1.7591 96.5967 10.2766 3.0356 0.7125 0.0540 8.2481 3.2962 1.7876 1.2185 0.0524 0.3547 55.2056 17.5840 6.7923 1.1629 13.7552 0.4190 22.7220 3.3654 0.9902 0.1308 4.1030 0.4716 1.1294 4.1296 1.2211 1.0720 1.0670 1.8356 0.6407 10.8327 14.7275 10.6500 74.6325 1.3221 3.1420 16.1201 10.4881 19.8565 18.1610 0.8762 90.0027 9.7307 40.9738 2.4209 50.9517 0.5278 1.7032 62.4157 47.3536 18.1432 13.5348 8.6476 3.0215 38.4140 0.4930 4.7330</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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