<?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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145705</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.4154"
                        y3="0.8416"
                        z3="-0.2811"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.1596"
                        y3="-2.1695"
                        z3="-0.1529"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.5080"
                        y3="1.3648"
                        z3="-0.3300"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2983"
                        y3="-0.5634"
                        z3="0.3175"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0049"
                        y3="0.0228"
                        z3="0.2256"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5629"
                        y3="0.1397"
                        z3="0.6140"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8915"
                        y3="-1.0064"
                        z3="-0.0706"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1646"
                        y3="-1.9119"
                        z3="0.0803"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2775"
                        y3="0.6494"
                        z3="-0.6510"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4909"
                        y3="1.3343"
                        z3="0.3662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2642"
                        y3="-0.7887"
                        z3="-0.2339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8617"
                        y3="1.5669"
                        z3="0.2055"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7329"
                        y3="0.5203"
                        z3="-0.0897"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.2362"
                        y3="-0.5333"
                        z3="1.1618"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.3674"
                        y3="0.9829"
                        z3="1.2891"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8913"
                        y3="-2.7121"
                        z3="0.0554"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.5450"
                        y3="-3.0813"
                        z3="-0.3563"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.5188"
                        y3="-0.1939"
                        z3="-1.3081"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.6132"
                        y3="1.3161"
                        z3="-1.2133"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.1744"
                        y3="2.1620"
                        z3="0.5949"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.9333"
                        y3="-1.6120"
                        z3="-0.4640"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.2351"
                        y3="2.5827"
                        z3="0.3155"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.9163"
                        y3="1.7360"
                        z3="-1.1868"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.2924"
                        y3="2.1698"
                        z3="0.2566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.57339999999994</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/C10H11ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/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-14935.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=000145705.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145705</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 21 13 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7236 1.3767 1.369 1.0106 1.4591 1.0191 1.0191 1.423 1.477 1.3757 1.3966 1.4091 1.5397 1.0983 1.0977 1.3994 1.0812 1.096 1.0963 1.3996 1.0863 1.3978 1.0856 1.3934 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 10 10 13 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 13 21 21 13 22 22 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">110.1865 124.8588 124.9547 109.3598 109.6034 106.3178 126.5186 107.7176 125.7638 107.0679 134.168 118.7641 112.9567 109.4693 109.6722 109.1536 109.4909 105.8498 107.1005 130.2366 122.6629 107.9275 120.4591 131.6134 111.8985 108.8742 109.0061 109.8803 109.9666 107.0865 119.197 120.9763 119.8267 117.5513 120.7534 121.6953 120.7874 118.6689 120.5437 119.3687 119.594 121.0373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 7 7 21 21 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">0.0021 179.9988 179.9919 -0.0115 0.0124 179.9666 -179.9773 -0.0231 176.3586 -61.9901 54.5082 60.1738 -178.1749 -61.6766 -179.9966 -0.0079 0.0229 -179.9884 90.0241 -148.1273 -32.4044 -89.9988 31.8498 147.5727 -0.0216 -179.9689 179.9977 0.0505 -0.0153 179.9878 179.994 -0.003 -179.9809 -0.0761 0.0068 179.9116 -178.762 60.1673 -57.4647 59.2119 -61.8588 -179.4907 -56.2321 -177.3028 65.0653 -179.9893 0.0095 0.0068 -179.9943 -0.015 179.9745 -179.9209 0.0686 -179.9975 -0.0148 0.0036 179.9863 -179.998 0.0193 0.0127 -179.97</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5460 NPrTT= 27333 LenC2= 4996 LenP2D= 17090.</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= 160 RedAO= T EigKep= 4.58D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 11 out of a maximum of 138</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="66">0.00165 0.00221 0.00286 0.01597 0.01951 0.01988 0.02015 0.02036 0.02050 0.02092 0.02107 0.02128 0.02137 0.02152 0.02237 0.02549 0.03675 0.04101 0.04620 0.05533 0.05689 0.09170 0.09732 0.12672 0.13129 0.15523 0.15991 0.16003 0.16007 0.16046 0.16092 0.16501 0.17548 0.21951 0.22245 0.22505 0.23966 0.24559 0.24762 0.25011 0.26393 0.27763 0.28950 0.33894 0.33952 0.34218 0.34346 0.35103 0.35237 0.35335 0.35374 0.35956 0.38181 0.38783 0.40257 0.41505 0.44133 0.44241 0.44519 0.45343 0.45897 0.46136 0.46391 0.47894 0.50135 0.50482</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.29838199D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00113961 0.00000214 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000215 0.00000059 0.00000059</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">3.45986 2.63933 2.65785 1.92230 2.78943 1.93535 1.93750 2.75015 2.85066 2.63504 2.72471 2.68367 2.93434 2.08792 2.09864 2.67120 2.05740 2.08945 2.11026 2.66126 2.06997 2.65177 2.06686 2.68418 2.06626 1.90339 2.19155 2.18815 2.00080 1.99037 1.95287 2.21690 1.85502 2.21114 1.87820 2.33309 2.07185 1.97792 1.93558 1.91760 1.87739 1.89183 1.85903 1.86929 2.27197 2.14191 1.91886 2.11086 2.25345 1.92193 1.88943 1.99315 1.89574 1.89957 1.86102 2.08687 2.10829 2.08802 2.02478 2.14206 2.11634 2.08588 2.11092 2.08638 2.06641 2.06171 2.15507 -0.00162 3.13524 -3.12994 0.00692 0.00202 -3.13455 3.13038 -0.00619 -2.89756 -0.82740 1.24248 1.10233 -3.11069 -1.04082 -3.12494 0.02708 0.00053 -3.13064 1.25989 -2.90974 -0.85920 -1.86240 0.25115 2.30169 -0.00155 3.13449 3.12399 -0.02315 0.00066 -3.13663 3.13366 -0.00363 3.13188 -0.00653 0.00162 -3.13680 3.12731 1.06102 -0.95869 0.98130 -1.08499 -3.10470 -1.02238 -3.08866 1.17481 -3.13419 0.00623 0.00202 -3.14074 0.00176 -3.13997 3.14021 -0.00152 -3.14049 0.00157 0.00226 -3.13886 3.13856 -0.00350 -0.00291 3.13822</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00059 -0.00006 -0.00006 -0.00001 0.00003 0.00005 0.00005 -0.00005 -0.00007 0.00002 -0.00007 -0.00001 -0.00005 0.00000 0.00001 0.00008 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00006 -0.00004 -0.00012 -0.00004 0.00005 -0.00005 0.00001 -0.00007 -0.00009 -0.00017 -0.00004 0.00000 0.00004 0.00002 -0.00014 0.00011 -0.00004 -0.00007 0.00008 0.00003 0.00003 -0.00003 -0.00002 0.00007 -0.00005 -0.00004 0.00000 0.00004 -0.00004 0.00005 -0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00005 0.00008 -0.00014 0.00005 0.00009 -0.00015 0.00002 0.00013 -0.00016 -0.00010 0.00026 -0.00008 -0.00007 -0.00028 -0.00027 0.00012 0.00021 0.00032 0.00041 -0.00245 -0.00244 -0.00239 -0.00204 -0.00204 -0.00199 0.00006 0.00012 0.00006 0.00012 -0.00049 -0.00054 -0.00057 -0.00049 -0.00054 -0.00056 -0.00011 -0.00021 -0.00011 -0.00022 0.00001 0.00001 -0.00004 -0.00004 -0.00007 -0.00004 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00012 0.00008 0.00005 0.00012 0.00008 0.00006 0.00005 0.00001 0.00005 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">-0.00019 -0.00001 0.00001 0.00001 -0.00010 -0.00002 -0.00004 0.00004 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00003 0.00011 -0.00003 0.00004 0.00003 -0.00006 0.00003 0.00001 -0.00003 0.00002 0.00005 -0.00004 -0.00001 0.00006 -0.00001 -0.00005 0.00002 0.00000 -0.00003 0.00006 -0.00009 0.00002 -0.00001 -0.00006 0.00013 -0.00009 0.00006 -0.00004 -0.00003 0.00003 0.00001 0.00005 -0.00003 -0.00002 0.00005 -0.00010 0.00004 -0.00001 0.00007 -0.00006 0.00030 0.00014 -0.00004 -0.00020 -0.00034 -0.00021 0.00000 0.00013 -0.00125 -0.00140 -0.00141 -0.00138 -0.00153 -0.00154 -0.00019 -0.00011 -0.00005 0.00003 -0.00045 -0.00037 -0.00046 -0.00062 -0.00054 -0.00063 0.00023 0.00009 0.00037 0.00023 -0.00015 -0.00001 -0.00022 -0.00007 0.00007 -0.00006 0.00016 0.00003 -0.00051 -0.00038 -0.00031 -0.00054 -0.00041 -0.00034 -0.00051 -0.00038 -0.00031 0.00014 0.00018 -0.00004 0.00000 -0.00013 -0.00007 0.00000 0.00005 0.00005 0.00007 0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">0.00040 -0.00007 -0.00005 0.00000 -0.00007 0.00003 0.00001 -0.00001 -0.00004 0.00002 -0.00006 0.00000 -0.00009 0.00003 0.00001 0.00007 -0.00002 -0.00001 0.00003 0.00005 -0.00003 -0.00005 -0.00003 -0.00013 -0.00003 0.00001 -0.00003 0.00003 0.00004 -0.00012 -0.00013 -0.00001 -0.00006 0.00007 0.00003 -0.00016 0.00013 0.00000 -0.00010 0.00007 0.00009 0.00002 -0.00008 0.00000 0.00007 -0.00008 0.00002 -0.00009 0.00007 -0.00005 0.00000 0.00010 -0.00009 0.00006 -0.00002 -0.00007 -0.00002 0.00009 -0.00009 0.00002 0.00007 -0.00009 -0.00008 0.00017 -0.00017 -0.00003 0.00020 0.00022 0.00006 -0.00032 -0.00048 -0.00022 0.00001 0.00032 0.00055 -0.00370 -0.00384 -0.00381 -0.00342 -0.00356 -0.00353 -0.00012 0.00001 0.00001 0.00015 -0.00095 -0.00091 -0.00103 -0.00111 -0.00107 -0.00119 0.00013 -0.00013 0.00026 0.00001 -0.00015 0.00000 -0.00026 -0.00011 0.00001 -0.00010 0.00015 0.00005 -0.00049 -0.00040 -0.00036 -0.00042 -0.00033 -0.00029 -0.00038 -0.00029 -0.00025 0.00019 0.00020 0.00001 0.00001 -0.00009 -0.00007 0.00001 0.00003 0.00002 0.00005 0.00002 0.00005 0.00002 -0.00001 0.00000 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">3.46027 2.63926 2.65780 1.92231 2.78935 1.93538 1.93751 2.75014 2.85062 2.63506 2.72464 2.68367 2.93425 2.08795 2.09865 2.67126 2.05738 2.08943 2.11029 2.66131 2.06995 2.65172 2.06683 2.68405 2.06624 1.90340 2.19152 2.18819 2.00084 1.99025 1.95274 2.21689 1.85496 2.21121 1.87824 2.33293 2.07198 1.97792 1.93547 1.91767 1.87747 1.89185 1.85895 1.86930 2.27204 2.14184 1.91888 2.11077 2.25352 1.92188 1.88943 1.99325 1.89565 1.89963 1.86100 2.08681 2.10826 2.08811 2.02469 2.14208 2.11641 2.08578 2.11085 2.08655 2.06624 2.06168 2.15526 -0.00139 3.13530 -3.13026 0.00644 0.00180 -3.13454 3.13070 -0.00564 -2.90126 -0.83125 1.23867 1.09891 -3.11426 -1.04435 -3.12506 0.02709 0.00055 -3.13049 1.25895 -2.91065 -0.86023 -1.86351 0.25007 2.30050 -0.00142 3.13437 3.12425 -0.02314 0.00052 -3.13663 3.13340 -0.00374 3.13189 -0.00663 0.00177 -3.13675 3.12682 1.06063 -0.95905 0.98088 -1.08532 -3.10499 -1.02276 -3.08896 1.17456 -3.13400 0.00642 0.00203 -3.14073 0.00166 -3.14004 3.14021 -0.00149 -3.14046 0.00163 0.00228 -3.13881 3.13857 -0.00352 -0.00291 3.13819</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">0.000068 0.000013 0.006436 0.001140</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.578891e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 21 13 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8309 1.3967 1.4065 1.0172 1.4761 1.0241 1.0253 1.4553 1.5085 1.3944 1.4419 1.4201 1.5528 1.1049 1.1105 1.4135 1.0887 1.1057 1.1167 1.4083 1.0954 1.4033 1.0937 1.4204 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 10 10 13 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 13 21 21 13 22 22 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">109.0565 125.5667 125.372 114.6376 114.0398 111.8914 127.0191 106.285 126.6888 107.6132 133.6764 118.708 113.3265 110.9005 109.8704 107.5662 108.394 106.5145 107.1027 130.1741 122.7226 109.9426 120.9434 129.1132 110.1185 108.2566 114.1993 108.6181 108.8372 106.6288 119.569 120.7958 119.6349 116.0116 122.7308 121.2575 119.512 120.947 119.5409 118.3964 118.1275 123.4762</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 7 7 21 21 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-0.0927 179.6361 -179.3325 0.3962 0.1159 -179.5964 179.3575 -0.3547 -166.0179 -47.4065 71.1887 63.159 -178.2297 -59.6345 -179.0456 1.5515 0.0306 -179.3723 72.1866 -166.7161 -49.2286 -106.7076 14.3896 131.8771 -0.0886 179.5933 178.9916 -1.3265 0.038 -179.7157 179.5456 -0.208 179.4438 -0.374 0.0926 -179.7252 179.1815 60.7922 -54.929 56.2242 -62.1652 -177.8864 -58.578 -176.9674 67.3115 -179.5759 0.3568 0.116 -179.9513 0.1006 -179.9069 179.9205 -0.087 -179.9366 0.0901 0.1296 -179.8437 179.826 -0.2006 -0.1666</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.4154"
                                 y3="0.8416"
                                 z3="-0.2811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.1596"
                                 y3="-2.1695"
                                 z3="-0.1529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.5080"
                                 y3="1.3648"
                                 z3="-0.3300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2983"
                                 y3="-0.5634"
                                 z3="0.3175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0049"
                                 y3="0.0228"
                                 z3="0.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.5629"
                                 y3="0.1397"
                                 z3="0.6140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8915"
                                 y3="-1.0064"
                                 z3="-0.0706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1646"
                                 y3="-1.9119"
                                 z3="0.0803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.2775"
                                 y3="0.6494"
                                 z3="-0.6510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4909"
                                 y3="1.3343"
                                 z3="0.3662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2642"
                                 y3="-0.7887"
                                 z3="-0.2339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8617"
                                 y3="1.5669"
                                 z3="0.2055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7329"
                                 y3="0.5203"
                                 z3="-0.0897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.2362"
                                 y3="-0.5333"
                                 z3="1.1618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.3674"
                                 y3="0.9829"
                                 z3="1.2891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.8913"
                                 y3="-2.7121"
                                 z3="0.0554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.5450"
                                 y3="-3.0813"
                                 z3="-0.3563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.5188"
                                 y3="-0.1939"
                                 z3="-1.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.6132"
                                 y3="1.3161"
                                 z3="-1.2133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.1744"
                                 y3="2.1620"
                                 z3="0.5949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.9333"
                                 y3="-1.6120"
                                 z3="-0.4640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.2351"
                                 y3="2.5827"
                                 z3="0.3155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.9163"
                                 y3="1.7360"
                                 z3="-1.1868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2924"
                                 y3="2.1698"
                                 z3="0.2566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.57339999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.214882 0.000000 8.938859 5.857400 0.000000 5.914281 2.219528 3.799919 0.000000 4.523962 2.230807 4.731550 1.423011 0.000000 7.070399 3.651376 2.485039 1.476982 2.589958 0.000000 3.984631 1.376682 5.902921 2.267619 1.396610 3.703391 0.000000 6.232878 1.369031 4.699301 1.375715 2.260327 2.539516 2.251721 0.000000 7.704186 4.473026 1.459098 2.515176 3.445427 1.539699 4.523174 3.399912 0.000000 4.007924 3.557505 5.047239 2.608615 1.409120 3.288490 2.414571 3.655165 3.962906 0.000000 2.699587 2.518434 7.107003 3.611954 2.453261 4.988162 1.399416 3.621736 5.740431 2.830520 0.000000 2.698930 4.121441 6.395364 3.812653 2.422570 4.666997 2.763945 4.612615 5.290253 1.399650 2.429800 0.000000 1.723564 3.723022 7.293940 4.194138 2.800441 5.355889 2.392056 4.597282 6.037933 2.428375 1.397839 1.393379 0.000000 7.906914 3.992123 2.728686 2.114049 3.409841 1.098338 4.333652 2.713247 2.164885 4.244076 5.680458 5.595885 6.189223 0.000000 6.963610 4.289839 2.710996 2.116134 2.763011 1.097710 4.052965 3.359731 2.168754 3.024088 5.187467 4.404603 5.303598 1.752108 0.000000 7.246826 2.131665 4.859708 2.244383 3.326733 2.982590 3.266384 1.081218 3.704083 4.705829 4.588174 5.693626 5.643819 2.789273 3.924501 0.000000 5.511333 1.010586 6.730624 3.192426 3.205688 4.579887 2.122945 2.116801 5.349437 4.474646 2.868213 4.863649 4.222500 4.805664 5.263757 2.498272 0.000000 8.067126 4.332218 2.089196 2.776639 3.840142 2.172442 4.652129 3.228225 1.095975 4.606123 5.911919 5.860135 6.409238 2.509076 3.075066 3.293815 5.075182 0.000000 7.106009 4.578458 2.091138 2.757686 3.247505 2.173815 4.356913 3.767204 1.096341 3.482899 5.401707 4.701130 5.520558 3.074005 2.536424 4.284523 5.481405 1.763292 0.000000 4.855625 4.408248 4.502339 2.961065 2.177450 3.129696 3.408488 4.223976 3.670076 1.086285 3.916671 2.156729 3.408262 4.118329 2.584848 5.195734 5.377222 4.511838 3.151647 0.000000 2.872321 2.846226 8.015749 4.429079 3.432366 5.868454 2.165747 4.144754 6.612332 3.916023 1.085571 3.420813 2.174158 6.470668 6.156646 4.975617 2.806139 6.659813 6.316556 5.002214 0.000000 2.853256 5.206775 6.882539 4.731053 3.402759 5.392416 3.851749 5.640453 5.921193 2.145532 3.415995 1.087831 2.159974 6.353015 4.968930 6.717867 5.948836 6.591885 5.239038 2.461858 4.323264 0.000000 9.418114 6.487422 1.019120 4.543136 5.389970 3.365939 6.518988 5.384048 2.038001 5.640123 7.670835 6.921588 7.822520 3.672653 3.632373 5.520804 7.329523 2.385840 2.341215 5.083458 8.564331 7.356380 0.000000 8.824909 6.230371 1.019121 4.054470 4.795125 2.690764 6.088360 5.145337 2.040925 4.856957 7.209876 6.183773 7.224653 3.040016 2.486044 5.444145 7.165901 2.938336 2.389377 4.131880 8.187308 6.540811 1.631207 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6393702 0.3342328 0.2861144</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.92766 -9.91089 -9.91025 -9.90566 -9.90189 -9.89767 -9.89290 -9.88999 -9.18029 -7.00557 -6.99213 -6.99169 -0.91851 -0.82049 -0.80992 -0.76240 -0.73159 -0.68266 -0.66777 -0.64054 -0.58144 -0.56159 -0.53481 -0.51040 -0.49589 -0.44732 -0.43594 -0.42852 -0.41845 -0.40178 -0.39559 -0.39099 -0.38076 -0.36563 -0.34412 -0.33862 -0.33276 -0.32083 -0.30932 -0.29317 -0.27720 -0.26536 -0.24002 -0.20665 -0.17955 -0.17282</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.04920 -0.00970 0.02658 0.03030 0.04828 0.06663 0.09582 0.10942 0.11914 0.12666 0.13173 0.13864 0.14499 0.15772 0.16762 0.17272 0.18243 0.19001 0.19374 0.20085 0.21725 0.22465 0.25002 0.25630 0.26691 0.27108 0.27888 0.29275 0.29613 0.32482 0.33090 0.33973 0.34616 0.34882 0.36179 0.36899 0.37338 0.38457 0.39498 0.39925 0.41180 0.41685 0.42510 0.43855 0.44711 0.47312 0.47356 0.47988 0.51536 0.51963 0.52116 0.52874 0.54540 0.57887 0.58049 0.60331 0.62262 0.64960 0.66535 0.68763 0.69532 0.69926 0.70996 0.73801 0.76969 0.79899 0.81056 0.83132 0.84768 0.90380 0.91282 0.95078 0.95568 0.96487 0.96915 0.99337 1.00755 1.04154 1.05798 1.09676 1.10193 1.11979 1.13883 1.15795 1.20186 1.24408 1.28157 1.30494 1.36310 1.43068 1.46856 1.48823 5.87926 5.91278 5.91398 8.86868 22.30207 22.50184 22.56675 22.57951 22.58996 22.65257 22.68517 22.71264 22.76181 22.82760 31.48094 31.49768 217.78616</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="160">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="160">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   N  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">0.74381 1.22406 0.97422 1.01004 1.08546 0.92436 1.78407 1.80279 1.80229 0.22824 0.22700 0.22766 0.69244 0.92765 0.91449 0.54952 0.93984 0.96477 1.15907 0.83116 0.82862 0.69803 0.99603 1.00225 1.15437 0.10670 0.16204 0.44307 1.15941 0.83099 0.84649 0.78740 1.03273 1.02816 0.99988 0.31160 0.29001 0.23400 1.17422 0.81394 0.74692 0.34193 0.91229 0.89981 0.83834 -0.21383 -0.12496 0.20738 1.17422 0.81378 0.75169 0.43885 0.91757 0.92700 0.82485 -0.10811 -0.07062 0.20734 1.17419 0.81416 0.72230 0.66097 0.89843 0.92295 0.88668 0.12687 0.20714 0.12685 1.17424 0.81389 0.76091 0.25816 0.94624 0.84476 0.84310 -0.10409 0.01512 0.19056 1.17429 0.81411 0.75195 0.51662 0.82836 0.96179 0.83974 0.15623 0.15746 0.24952 1.17432 0.81425 0.73569 0.60534 0.83153 0.90926 0.89690 0.09770 0.22023 0.14863 1.17434 0.81401 0.74965 0.54827 0.92314 0.92957 0.77529 0.12726 0.12668 0.24567 1.17426 0.81409 0.74135 0.52534 0.91807 0.91947 0.82105 0.08869 0.09395 0.24099 1.17432 0.81408 0.74882 0.50132 0.91219 0.93002 0.79963 -0.00990 0.12938 0.23040 1.17434 0.81400 0.75049 0.60595 0.79711 0.95335 0.85683 -0.07813 0.02641 0.24563 0.51448 0.25433 0.51794 0.28122 0.51750 0.20894 0.49798 0.19470 0.52104 0.25266 0.52364 0.27350 0.51983 0.24276 0.51626 0.23209 0.51596 0.23654 0.51150 0.22478 0.51133 0.23899</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1752 -1.4150 -0.9476</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0691</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.1857 -64.7427 -85.7207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.7667 3.6671 1.9692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.3027 18.1403 -2.8377 -7.7667 3.6671 1.9692</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.3934 -45.3286 4.9878 -34.8058 -4.5142 -19.2256 -32.4867 -4.9753 -1.5836 9.0024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4310.7924 -655.2374 -177.4251 -148.6463 135.8079 -93.0852 26.6337 28.7241 -1.4116 -651.2211 -633.2102 -171.8566 -25.1419 10.3098 -32.4165</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.478896"
                                 y3="0.926474"
                                 z3="-0.365959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.224141"
                                 y3="-2.272997"
                                 z3="-0.062102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.470359"
                                 y3="1.4733"
                                 z3="-0.337177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.336443"
                                 y3="-0.640325"
                                 z3="0.337061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.02761"
                                 y3="-0.018761"
                                 z3="0.200838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.651357"
                                 y3="0.056254"
                                 z3="0.584776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.929753"
                                 y3="-1.06775"
                                 z3="-0.048193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.137722"
                                 y3="-2.010542"
                                 z3="0.171597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.175429"
                                 y3="0.837764"
                                 z3="-0.650427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.433747"
                                 y3="1.32229"
                                 z3="0.275165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.309413"
                                 y3="-0.816695"
                                 z3="-0.225943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.804422"
                                 y3="1.596185"
                                 z3="0.103494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.706027"
                                 y3="0.526836"
                                 z3="-0.143811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.432485"
                                 y3="-0.668525"
                                 z3="0.876823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.548145"
                                 y3="0.767428"
                                 z3="1.431475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.865572"
                                 y3="-2.81941"
                                 z3="0.207654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.630069"
                                 y3="-3.194646"
                                 z3="-0.205492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.331791"
                                 y3="0.123447"
                                 z3="-1.479792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.385164"
                                 y3="1.551029"
                                 z3="-0.987703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.263139"
                                 y3="2.145278"
                                 z3="0.467277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.035635"
                                 y3="-1.612234"
                                 z3="-0.415624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.184333"
                                 y3="2.620045"
                                 z3="0.157738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.986926"
                                 y3="1.814515"
                                 z3="-1.153021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.420896"
                                 y3="2.177839"
                                 z3="0.406045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.57339999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.332156 0.000000 8.965992 6.012382 0.000000 6.063602 2.293549 3.839719 0.000000 4.639324 2.283440 4.717385 1.455315 0.000000 7.245806 3.756641 2.483301 1.508505 2.652751 0.000000 4.083421 1.396675 5.975086 2.338109 1.441852 3.806361 0.000000 6.360930 1.406473 4.847935 1.394404 2.280437 2.594890 2.282896 0.000000 7.660123 4.645431 1.476102 2.557685 3.371506 1.552783 4.565762 3.597335 0.000000 4.114723 3.617150 4.944494 2.643721 1.420138 3.349115 2.462290 3.686191 3.757344 0.000000 2.786558 2.548728 7.156938 3.693283 2.506096 5.101818 1.413537 3.669611 5.744642 2.888683 0.000000 2.796732 4.182736 6.291436 3.862844 2.444150 4.738881 2.807954 4.655032 5.093380 1.408276 2.487074 0.000000 1.830881 3.742392 7.241112 4.234981 2.808777 5.427141 2.388932 4.616511 5.911418 2.443675 1.403255 1.420408 0.000000 8.165689 4.102051 2.671777 2.164609 3.531617 1.104878 4.477069 2.750326 2.160435 4.390112 5.848712 5.757790 6.336554 0.000000 7.255024 4.377274 2.705789 2.155860 2.913015 1.110550 4.201555 3.360611 2.175489 3.246013 5.371438 4.625496 5.490513 1.775291 0.000000 7.390058 2.176749 5.050655 2.246138 3.349894 3.004850 3.308717 1.088731 3.978310 4.737627 4.650739 5.742577 5.676302 2.743959 3.850851 0.000000 5.641175 1.017240 6.915304 3.268959 3.268623 4.686218 2.153658 2.160876 5.562384 4.546679 2.911231 4.942332 4.261788 4.904798 5.336548 2.557287 0.000000 7.930467 4.516352 2.103333 2.804588 3.709764 2.174843 4.650718 3.477776 1.105687 4.323930 5.854842 5.572830 6.197000 2.488170 3.082903 3.695630 5.322585 0.000000 6.920402 4.721057 2.185695 2.767101 3.071633 2.185841 4.327742 3.947768 1.116701 3.097323 5.312762 4.329594 5.261307 3.082168 2.548140 4.560657 5.676700 1.782202 0.000000 4.966554 4.476475 4.335828 2.988063 2.193063 3.175125 3.465868 4.257130 3.382350 1.095383 3.983950 2.169942 3.436383 4.257930 2.837147 5.223344 5.455752 4.158786 2.640661 0.000000 2.920704 2.909653 8.115825 4.541608 3.507513 6.010535 2.205948 4.233247 6.680938 3.982266 1.093736 3.475532 2.181317 6.663150 6.344538 5.086017 2.887028 6.684994 6.302266 5.077431 0.000000 2.899562 5.275656 6.770886 4.801878 3.443522 5.489926 3.900796 5.698998 5.705848 2.182318 3.460352 1.093419 2.178215 6.548314 5.239365 6.781733 6.029785 6.272330 4.830645 2.512237 4.354956 0.000000 9.539910 6.712159 1.024144 4.644633 5.457898 3.400927 6.673468 5.585879 2.118529 5.627227 7.811485 6.910058 7.864995 3.563993 3.704547 5.750440 7.585522 2.388716 2.620290 5.004891 8.754875 7.334434 0.000000 9.020433 6.450230 1.025281 4.178596 4.916108 2.768454 6.274521 5.326982 2.112611 4.931191 7.393490 6.259748 7.336292 3.049652 2.558899 5.616186 7.399313 2.993837 2.545512 4.158336 8.404739 6.624670 1.697964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4995298 0.3319752 0.2792146</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= 155 156 156 156 156 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5460 NPrTT= 27333 LenC2= 4978 LenP2D= 16981.</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= 160 RedAO= T EigKep= 5.27D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 155 155 156 156 156 MxSgAt= 24 MxSgA2= 24.</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">-956.201633818154</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.258384482737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056750664583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.426188298108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167803815371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.426936216538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000747918431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.459488490768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032552274230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460448939046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000960448277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460505477012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056537967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460523621499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018144487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460525576685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001955186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460567782036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042205351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460567907467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460567829869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460568030847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460568032759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460568032883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460568032930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.460568032925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-956.460568033</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">9.536314148681e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.895487411832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.161716334291e+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=85137838.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97638 IEndB=       97638 NGot=  2818572288 MDV=  2735521011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2735521011 LenY=  2735494970</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=  12880 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">-4.62349446e-01 -5.56709221e-01 -3.72817716e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045497242 0.008948601 -0.005173083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023732428 -0.025993058 -0.008212361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012143186 0.003084991 0.004610316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018961510 0.006837484 0.005570416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007221066 0.021944126 0.003463059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012437399 0.002376371 0.000731771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022702952 -0.010646366 -0.005197009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012909205 -0.005512956 0.000793643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005396943 -0.001709870 -0.000390736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000888140 0.002679090 0.000567845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005315204 -0.006709133 -0.001776057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013568055 0.020523468 0.005376397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026731262 -0.021648156 0.000358999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006563128 -0.001093184 0.000693516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000089800 0.007101992 0.003643060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005496262 -0.001210688 0.001094121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003004660 -0.005471679 -0.001200957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000410552 -0.006221890 -0.002021967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015919115 0.000913289 -0.006329851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003445582 0.004850187 0.001388429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006084547 -0.003325728 -0.001393062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003940959 0.003575329 0.000052555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010409120 0.000182715 -0.007840871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000499384 0.006525065 0.011191827</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045497242</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010907310</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">-956.476574865667</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476590722920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015857253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476590623817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476590879381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476590890179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476590896645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476590896703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476590896728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476590896716</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">-956.476590897</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">9.526695823258e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.867773546889e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.148519271309e+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=85137838.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97638 IEndB=       97638 NGot=  2818572288 MDV=  2735521011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2735521011 LenY=  2735494970</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=  12880 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="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-100.693415 -14.048471 -13.970107 -9.959215 -9.947230 -9.934556 -9.918384 -9.917484 -9.911412 -9.908584 -9.908127 -9.903889 -9.896518 -9.172454 -6.998141 -6.984464 -6.984271 -0.902296 -0.796585 -0.795572 -0.749934 -0.724321 -0.680393 -0.662301 -0.639419 -0.575803 -0.558043 -0.533775 -0.507292 -0.492117 -0.446363 -0.432618 -0.427393 -0.416600 -0.396768 -0.395561 -0.386786 -0.374240 -0.359126 -0.342158 -0.335402 -0.325036 -0.317443 -0.309263 -0.293048 -0.271582 -0.260839 -0.241637 -0.204529 -0.184631 -0.170723 -0.051479 -0.018499 -0.008488 0.019579 0.045422 0.065132 0.094672 0.102283 0.109494 0.121473 0.125702 0.131431 0.142124 0.153294 0.165309 0.169448 0.173885 0.181807 0.191088 0.199148 0.205655 0.216931 0.230063 0.243750 0.264627 0.272695 0.276535 0.286017 0.297946 0.322885 0.325779 0.334177 0.339974 0.341625 0.358116 0.364088 0.374153 0.381650 0.382496 0.399593 0.400141 0.414139 0.416645 0.427406 0.441830 0.451875 0.459923 0.462371 0.508227 0.513299 0.518502 0.525523 0.537158 0.569261 0.572313 0.588168 0.608937 0.622080 0.639863 0.675847 0.687669 0.698694 0.705622 0.745215 0.767983 0.794384 0.801885 0.826970 0.846393 0.901104 0.907354 0.943933 0.954368 0.959531 0.976096 0.985571 0.998476 1.021739 1.066323 1.085751 1.095536 1.109607 1.130715 1.170957 1.191329 1.237592 1.273241 1.297056 1.334657 1.409244 1.443979 1.467039 5.884048 5.918021 5.919822 8.814367 22.292914 22.495520 22.555400 22.571244 22.579574 22.638515 22.671403 22.701687 22.739023 22.792131 31.465782 31.491296 217.716164</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">PT1119.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T14:04:08.000+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="24">Cl N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.022703 -0.381330 -0.520671 0.403959 0.123436 -0.540533 0.257109 -0.450076 -0.433869 -0.413866 -0.337256 -0.230259 -0.145977 0.231191 0.200841 0.273560 0.307319 0.226294 0.202860 0.237411 0.251654 0.247501 0.263724 0.249682</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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                               delimiter="|"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">0.74383 1.22403 0.97449 1.01052 1.08568 0.93018 1.78319 1.80217 1.80228 0.22889 0.22743 0.22801 0.67358 0.91512 0.91028 0.60033 0.95596 0.98327 1.15912 0.83117 0.82553 0.72420 0.98073 0.98904 1.15354 0.13615 0.15914 0.45537 1.15930 0.83123 0.83133 0.76440 1.00157 1.09472 0.98167 0.29480 0.39275 0.22071 1.17430 0.81401 0.74517 0.38867 0.89625 0.89108 0.82366 -0.20367 -0.13711 0.21294 1.17430 0.81384 0.74785 0.49341 0.89784 0.91438 0.81536 -0.11440 -0.07214 0.21751 1.17426 0.81417 0.72225 0.66894 0.88632 0.90833 0.88317 0.13527 0.20787 0.12806 1.17432 0.81396 0.75928 0.30634 0.93330 0.82822 0.83297 -0.11045 0.00551 0.19862 1.17436 0.81415 0.75235 0.52693 0.80997 0.95335 0.83091 0.15100 0.15565 0.26325 1.17437 0.81429 0.73294 0.61791 0.82169 0.89221 0.89576 0.09587 0.19448 0.15325 1.17437 0.81402 0.74994 0.55760 0.91816 0.92583 0.77034 0.12171 0.11330 0.24943 1.17429 0.81412 0.74242 0.53570 0.91244 0.91623 0.81719 0.09545 0.09098 0.24462 1.17436 0.81412 0.74936 0.52110 0.90122 0.92621 0.79455 -0.00486 0.13728 0.23887 1.17450 0.81401 0.74962 0.63724 0.74739 0.93810 0.84228 -0.05038 -0.03302 0.24683 0.51141 0.25649 0.51192 0.28862 0.51431 0.21507 0.49339 0.19807 0.51622 0.26363 0.51583 0.28338 0.51518 0.24876 0.51075 0.23302 0.51215 0.23930 0.50274 0.21974 0.50309 0.23567</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.079232 -0.413981 -0.572482 0.394686 0.112057 -0.528634 0.257937 -0.431915 -0.392776 -0.394687 -0.343450 -0.252204 -0.066567 0.232093 0.199452 0.270623 0.308543 0.220150 0.200790 0.236063 0.256227 0.248549 0.277519 0.261239</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.64156814e-01 -6.09857383e-01 -1.74587273e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1965 -1.5501 -0.4438</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7247</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.7303 -64.8831 -86.5168</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.6974 2.5143 1.8508</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.6869 17.1603 -4.4734 -9.6974 2.5143 1.8508</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-90.4674 -50.7962 9.1947 -34.4343 -1.7241 -10.0012 -35.3909 -4.2684 3.0330 6.3106</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4162.7328 -717.1067 -176.3964 -214.7094 140.3881 -92.4428 43.6230 58.3685 24.8418 -661.4702 -638.9360 -188.4695 -7.0892 11.3761 -34.6726</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">-956.4765909</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.725E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.839E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.4323718,12.7582644,-3.3258927,-7.2097545,1.8693167,1.3760193</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8641568 -0.6098574 -0.1745873</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="4.47889647"
                        y3="0.92647407"
                        z3="-0.36595888">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014184 0.000011145 0.000001495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004703 0.000013941 0.000019096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000067484 -0.000007858 -0.000069182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000049357 0.000007340 0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000058756 -0.000029932 -0.000025620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000030836 0.000021263 -0.000022484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000040395 -0.000026445 -0.000007412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020628 0.000004721 -0.000007917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000081889 0.000029781 0.000062504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000051190 0.000036153 0.000022970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000037749 0.000024808 0.000000932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000061827 -0.000030658 -0.000012844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000055009 0.000038755 0.000014185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000133 -0.000018489 0.000010810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013923 -0.000011759 0.000004525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023554 -0.000009486 -0.000007576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015957 0.000003652 -0.000006527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006307 -0.000016180 0.000008760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010964 -0.000005878 -0.000023566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008409 -0.000008877 0.000000676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000881 0.000011567 -0.000000720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000027861 0.000013735 0.000008933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003798 -0.000002264 0.000024035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022132 -0.000049036 0.000004886</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.22414097"
                        y3="-2.27299671"
                        z3="-0.06210241"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.47035906"
                        y3="1.47329996"
                        z3="-0.33717702"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.33644272"
                        y3="-0.64032524"
                        z3="0.33706111"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.02761006"
                        y3="-0.01876072"
                        z3="0.20083789"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.65135748"
                        y3="0.05625385"
                        z3="0.58477625"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.92975261"
                        y3="-1.06774969"
                        z3="-0.04819279"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.13772154"
                        y3="-2.01054165"
                        z3="0.17159706"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.17542885"
                        y3="0.83776402"
                        z3="-0.65042719"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.43374653"
                        y3="1.32229029"
                        z3="0.27516463"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30941268"
                        y3="-0.81669509"
                        z3="-0.225943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.80442215"
                        y3="1.59618516"
                        z3="0.10349405"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.70602708"
                        y3="0.5268359"
                        z3="-0.14381138"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.4324848"
                        y3="-0.66852476"
                        z3="0.8768234"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.54814475"
                        y3="0.76742818"
                        z3="1.43147543"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.86557168"
                        y3="-2.81941034"
                        z3="0.20765436"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.63006936"
                        y3="-3.19464636"
                        z3="-0.2054918"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.33179053"
                        y3="0.1234467"
                        z3="-1.47979152"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.38516386"
                        y3="1.55102878"
                        z3="-0.98770286"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.26313859"
                        y3="2.14527774"
                        z3="0.46727663"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0356345"
                        y3="-1.61223391"
                        z3="-0.41562353"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.18433323"
                        y3="2.62004515"
                        z3="0.15773757"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.98692574"
                        y3="1.8145154"
                        z3="-1.1530209"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.42089594"
                        y3="2.17783926"
                        z3="0.40604491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.57339999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145705</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11ClN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.4789"
                        y3="0.92647"
                        z3="-0.36596"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.22414"
                        y3="-2.2730"
                        z3="-0.0621"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.47036"
                        y3="1.4733"
                        z3="-0.33718"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.33644"
                        y3="-0.64033"
                        z3="0.33706"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.02761"
                        y3="-0.01876"
                        z3="0.20084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.65136"
                        y3="0.05625"
                        z3="0.58478"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.92975"
                        y3="-1.06775"
                        z3="-0.04819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.13772"
                        y3="-2.01054"
                        z3="0.1716"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.17543"
                        y3="0.83776"
                        z3="-0.65043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.43375"
                        y3="1.32229"
                        z3="0.27517"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30941"
                        y3="-0.8167"
                        z3="-0.22594"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.80442"
                        y3="1.59619"
                        z3="0.10349"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.70603"
                        y3="0.52684"
                        z3="-0.14381"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.43249"
                        y3="-0.66853"
                        z3="0.87682"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.54815"
                        y3="0.76743"
                        z3="1.43148"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.86557"
                        y3="-2.81941"
                        z3="0.20765"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.63007"
                        y3="-3.19465"
                        z3="-0.20549"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.33179"
                        y3="0.12345"
                        z3="-1.47979"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.38516"
                        y3="1.55103"
                        z3="-0.9877"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.26314"
                        y3="2.14528"
                        z3="0.46728"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.03564"
                        y3="-1.61223"
                        z3="-0.41562"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.18433"
                        y3="2.62005"
                        z3="0.15774"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.98693"
                        y3="1.81452"
                        z3="-1.15302"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.4209"
                        y3="2.17784"
                        z3="0.40605"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.57339999999994</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/C10H11ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/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-13816.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=000145705-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">000145705</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000086 0.000031 0.023473 0.005413</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">-8.036765e-07</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">810.1081142024</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.478896"
                                 y3="0.926474"
                                 z3="-0.365959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.224141"
                                 y3="-2.272997"
                                 z3="-0.062102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.470359"
                                 y3="1.4733"
                                 z3="-0.337177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.336443"
                                 y3="-0.640325"
                                 z3="0.337061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.02761"
                                 y3="-0.018761"
                                 z3="0.200838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.651357"
                                 y3="0.056254"
                                 z3="0.584776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.929753"
                                 y3="-1.06775"
                                 z3="-0.048193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.137722"
                                 y3="-2.010542"
                                 z3="0.171597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.175429"
                                 y3="0.837764"
                                 z3="-0.650427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.433747"
                                 y3="1.32229"
                                 z3="0.275165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.309413"
                                 y3="-0.816695"
                                 z3="-0.225943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.804422"
                                 y3="1.596185"
                                 z3="0.103494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.706027"
                                 y3="0.526836"
                                 z3="-0.143811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.432485"
                                 y3="-0.668525"
                                 z3="0.876823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.548145"
                                 y3="0.767428"
                                 z3="1.431475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.865572"
                                 y3="-2.81941"
                                 z3="0.207654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.630069"
                                 y3="-3.194646"
                                 z3="-0.205492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.331791"
                                 y3="0.123447"
                                 z3="-1.479792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.385164"
                                 y3="1.551029"
                                 z3="-0.987703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.263139"
                                 y3="2.145278"
                                 z3="0.467277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.035635"
                                 y3="-1.612234"
                                 z3="-0.415624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.184333"
                                 y3="2.620045"
                                 z3="0.157738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.986926"
                                 y3="1.814515"
                                 z3="-1.153021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.420896"
                                 y3="2.177839"
                                 z3="0.406045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.57339999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.332156 0.000000 8.965992 6.012382 0.000000 6.063602 2.293550 3.839718 0.000000 4.639324 2.283440 4.717385 1.455315 0.000000 7.245805 3.756641 2.483301 1.508504 2.652750 0.000000 4.083420 1.396675 5.975086 2.338110 1.441852 3.806361 0.000000 6.360930 1.406474 4.847935 1.394404 2.280438 2.594890 2.282897 0.000000 7.660123 4.645432 1.476101 2.557684 3.371506 1.552783 4.565763 3.597335 0.000000 4.114722 3.617150 4.944494 2.643721 1.420138 3.349115 2.462290 3.686192 3.757344 0.000000 2.786557 2.548729 7.156938 3.693284 2.506096 5.101818 1.413536 3.669611 5.744642 2.888683 0.000000 2.796732 4.182736 6.291436 3.862844 2.444150 4.738880 2.807954 4.655033 5.093380 1.408275 2.487073 0.000000 1.830881 3.742392 7.241112 4.234981 2.808777 5.427140 2.388932 4.616511 5.911418 2.443674 1.403255 1.420408 0.000000 8.165689 4.102051 2.671777 2.164609 3.531618 1.104879 4.477070 2.750326 2.160434 4.390112 5.848713 5.757790 6.336554 0.000000 7.255024 4.377274 2.705789 2.155860 2.913015 1.110550 4.201556 3.360611 2.175488 3.246014 5.371438 4.625496 5.490513 1.775291 0.000000 7.390058 2.176749 5.050655 2.246138 3.349893 3.004850 3.308718 1.088730 3.978310 4.737626 4.650739 5.742576 5.676302 2.743959 3.850851 0.000000 5.641174 1.017239 6.915304 3.268958 3.268622 4.686217 2.153657 2.160876 5.562384 4.546678 2.911231 4.942331 4.261788 4.904797 5.336547 2.557287 0.000000 7.930467 4.516353 2.103333 2.804588 3.709764 2.174844 4.650719 3.477777 1.105687 4.323931 5.854843 5.572830 6.197000 2.488171 3.082903 3.695630 5.322585 0.000000 6.920401 4.721058 2.185695 2.767101 3.071633 2.185841 4.327743 3.947768 1.116701 3.097324 5.312763 4.329594 5.261307 3.082168 2.548140 4.560657 5.676699 1.782202 0.000000 4.966554 4.476476 4.335828 2.988063 2.193064 3.175124 3.465869 4.257131 3.382349 1.095384 3.983951 2.169942 3.436383 4.257930 2.837147 5.223344 5.455752 4.158786 2.640661 0.000000 2.920703 2.909654 8.115825 4.541609 3.507514 6.010535 2.205948 4.233248 6.680938 3.982266 1.093737 3.475532 2.181317 6.663151 6.344538 5.086018 2.887028 6.684995 6.302267 5.077432 0.000000 2.899562 5.275656 6.770886 4.801878 3.443522 5.489926 3.900796 5.698998 5.705848 2.182317 3.460352 1.093419 2.178215 6.548314 5.239365 6.781732 6.029785 6.272331 4.830645 2.512238 4.354956 0.000000 9.539909 6.712159 1.024144 4.644632 5.457898 3.400927 6.673469 5.585879 2.118529 5.627228 7.811485 6.910058 7.864995 3.563992 3.704546 5.750439 7.585522 2.388716 2.620290 5.004891 8.754876 7.334434 0.000000 9.020432 6.450230 1.025281 4.178595 4.916109 2.768454 6.274522 5.326982 2.112610 4.931192 7.393491 6.259748 7.336292 3.049652 2.558899 5.616185 7.399312 2.993837 2.545512 4.158335 8.404740 6.624670 1.697964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11ClN2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.224722"
                                 y3="-0.734316"
                                 z3="0.166391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.101893"
                                 y3="2.38209"
                                 z3="0.149334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.709471"
                                 y3="-1.477652"
                                 z3="0.295471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.636598"
                                 y3="0.742222"
                                 z3="-0.315303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.312283"
                                 y3="0.142866"
                                 z3="-0.245261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.941916"
                                 y3="0.032799"
                                 z3="-0.576924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.628305"
                                 y3="1.195919"
                                 z3="0.046821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.462911"
                                 y3="2.103992"
                                 z3="-0.070802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.421362"
                                 y3="-0.833558"
                                 z3="0.619191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.17525"
                                 y3="-1.180611"
                                 z3="-0.411136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.016596"
                                 y3="0.965362"
                                 z3="0.179403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5549"
                                 y3="-1.433791"
                                 z3="-0.285821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.439292"
                                 y3="-0.361559"
                                 z3="0.006971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.744472"
                                 y3="0.756349"
                                 z3="-0.807438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.843063"
                                 y3="-0.62332"
                                 z3="-1.467461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.20817"
                                 y3="2.897141"
                                 z3="-0.041868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.287794"
                                 y3="3.30218"
                                 z3="0.340003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.5738"
                                 y3="-0.174437"
                                 z3="1.493758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.608889"
                                 y3="-1.548154"
                                 z3="0.895347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.508427"
                                 y3="-2.005777"
                                 z3="-0.638188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.730114"
                                 y3="1.763937"
                                 z3="0.401728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.95484"
                                 y3="-2.443768"
                                 z3="-0.410557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.200145"
                                 y3="-1.87907"
                                 z3="1.099817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.662133"
                                 y3="-2.134614"
                                 z3="-0.490252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.57339999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4995297 0.3319752 0.2792147</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= 5460 NPrTT= 27333 LenC2= 4978 LenP2D= 16981.</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= 160 RedAO= T EigKep= 5.27D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24.</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">-956.245329267735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.289742448690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044413180955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.438229604263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148487155573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.440260143310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002030539048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.475585597395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035325454084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476426212709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000840615314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476485106689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058893980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476504987702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019881013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476508386680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003398978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476581389690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073003010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476581385752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476581459236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476581596975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476581601568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476581601727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476581601736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.476581601747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-956.476581602</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">9.526695860378e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.867773581746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.148519299904e+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=85137782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97582 IEndB=       97582 NGot=   402653184 MDV=   319601963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319601963 LenY=   319575922</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=  12880 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652780 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=85047401.</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= 12880 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 3.49D+02 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 7.02D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 5.57D-01 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 4.98D-04 3.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 1.02D-07 3.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 9.72D-12 3.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.65D-15 7.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 344 with 75 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 131.09 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">190.111 -13.413 135.246 6.671 7.911 67.915</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">326.470 -39.936 291.080 18.320 27.587 107.019</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">PT908.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T14:08:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-100.69342 -14.04847 -13.97011 -9.95921 -9.94723 -9.93456 -9.91839 -9.91748 -9.91141 -9.90858 -9.90813 -9.90389 -9.89652 -9.17246 -6.99814 -6.98447 -6.98427 -0.90229 -0.79658 -0.79557 -0.74993 -0.72432 -0.68039 -0.66230 -0.63942 -0.57580 -0.55804 -0.53377 -0.50729 -0.49212 -0.44636 -0.43262 -0.42739 -0.41660 -0.39677 -0.39556 -0.38679 -0.37424 -0.35913 -0.34216 -0.33540 -0.32504 -0.31744 -0.30926 -0.29305 -0.27158 -0.26084 -0.24164 -0.20453 -0.18463 -0.17072</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.05148 -0.01850 -0.00849 0.01958 0.04542 0.06513 0.09466 0.10228 0.10949 0.12148 0.12570 0.13143 0.14212 0.15329 0.16531 0.16944 0.17389 0.18180 0.19109 0.19915 0.20566 0.21693 0.23007 0.24374 0.26462 0.27272 0.27653 0.28603 0.29794 0.32288 0.32577 0.33417 0.33999 0.34163 0.35812 0.36408 0.37415 0.38165 0.38249 0.39960 0.40016 0.41414 0.41662 0.42740 0.44184 0.45187 0.45993 0.46237 0.50824 0.51330 0.51851 0.52552 0.53718 0.56925 0.57232 0.58816 0.60894 0.62208 0.63986 0.67585 0.68767 0.69870 0.70563 0.74521 0.76799 0.79440 0.80189 0.82697 0.84640 0.90111 0.90736 0.94393 0.95437 0.95953 0.97610 0.98558 0.99848 1.02174 1.06633 1.08574 1.09551 1.10960 1.13070 1.17097 1.19132 1.23760 1.27326 1.29706 1.33466 1.40925 1.44397 1.46705 5.88405 5.91802 5.91982 8.81436 22.29291 22.49552 22.55540 22.57125 22.57958 22.63852 22.67140 22.70169 22.73902 22.79213 31.46578 31.49130 217.71616</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl N N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.079224 -0.413989 -0.572450 0.394803 0.112154 -0.528710 0.257965 -0.431960 -0.392833 -0.394758 -0.343478 -0.252194 -0.066602 0.232105 0.199468 0.270625 0.308540 0.220169 0.200797 0.236057 0.256221 0.248539 0.277517 0.261236</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.079224 -0.105448 -0.033696 0.394803 0.112154 -0.097137 0.257965 -0.161334 0.028133 -0.158701 -0.087257 -0.003655 -0.066602</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.72556639e-01 5.78702014e-01 2.29871732e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.90111405e+02 -1.34130343e+01 1.35246023e+02 6.67084537e+00 7.91072271e+00 6.79153276e+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">-12.9703 -9.8693 -0.0010 0.0008 0.0015 4.7294 51.7859 60.9903 83.2293</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">51.6810 60.9858 83.2181 127.1203 185.9107 211.0317 216.5904 253.2002 283.4303 334.4489 370.6823 392.5428 422.2607 465.6787 513.3821 576.5225 589.4774 591.4597 609.8400 653.9906 740.2586 750.5059 772.0763 795.3723 803.0728 809.0316 851.3559 885.0176 937.3915 940.6592 1014.9224 1050.7582 1065.7097 1094.4785 1097.7416 1120.4551 1142.8657 1219.0388 1235.7665 1240.5393 1280.9159 1291.7730 1313.2304 1330.6761 1379.0543 1389.9239 1398.6816 1460.2450 1466.1586 1468.4276 1491.8133 1560.1165 1583.2817 1624.3848 1637.7576 2887.4226 2962.3743 3027.8829 3055.0778 3139.0216 3161.5752 3173.4629 3221.9586 3456.1940 3583.7022 3614.1073</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.8079 5.5402 1.9014 5.2908 3.7699 1.4599 2.4912 5.0197 5.0730 3.5367 6.5028 6.1617 2.8984 3.6181 1.1695 5.6890 2.9427 1.6151 2.7979 4.4167 4.2635 3.0881 2.4274 1.5921 1.4199 1.8164 1.4653 5.3058 1.4533 1.6427 2.2589 2.0023 3.2807 2.8019 1.7238 1.3580 1.3905 1.4753 1.5382 2.0951 1.4116 1.4048 1.4710 1.7953 1.3916 5.8853 2.9546 4.9339 1.1052 3.1207 1.0867 7.1438 6.7169 7.0225 1.0946 1.0712 1.0665 1.0870 1.0973 1.0893 1.0932 1.0957 1.0985 1.0449 1.0975 1.0810</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0060 0.0121 0.0078 0.0504 0.0768 0.0383 0.0689 0.1896 0.2401 0.2331 0.5264 0.5594 0.3045 0.4623 0.1816 1.1141 0.6025 0.3329 0.6131 1.1130 1.3765 1.0248 0.8526 0.5934 0.5395 0.7005 0.6257 2.4485 0.7524 0.8564 1.3709 1.3025 2.1953 1.9775 1.2238 1.0045 1.0700 1.2917 1.3840 1.8997 1.3646 1.3811 1.4947 1.8730 1.5593 6.6989 3.4056 6.1986 1.3998 3.9647 1.4249 10.2445 9.9205 10.9174 1.7298 5.2619 5.5144 5.8714 6.0341 6.3241 6.4382 6.5012 6.7185 7.3543 8.3048 8.3189</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.8956 0.8574 4.7688 0.0205 4.8252 43.5489 7.2865 0.8419 8.4426 8.8067 21.5929 2.6583 12.0977 1.8349 116.4556 6.6478 54.6443 172.1148 31.5643 8.9621 5.7471 1.3432 12.4799 10.0060 65.0598 16.6803 28.4074 35.8498 1.0098 2.9223 3.0066 15.8802 14.4449 8.6380 61.7686 2.7011 4.6079 4.4430 19.3914 1.6342 0.2293 4.8307 1.5799 26.5041 16.4608 36.2128 1.9557 27.3617 6.3081 17.6733 5.1891 10.7587 2.6290 28.6141 39.1538 104.7627 36.7856 23.1590 36.6006 9.5620 2.2277 5.5442 0.8519 0.7075 0.3319 63.0176</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                            dictRef="cc:rottemp"
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                             units="nonsi:hartree">-956.325399</scalar>
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               </property>
               <property>
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                        x3="4.478896"
                        y3="0.926474"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018363 0.000015652 0.000009146</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000066907 0.000054897 -0.000015953</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000066145 -0.000027998 -0.000001963</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000038909 -0.000034359 -0.000007274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006950 0.000009252 -0.000006371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000085844 0.000064396 0.000030595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000030611 0.000056425 0.000048523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000018729 0.000017512 -0.000025631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000056705 -0.000036877 -0.000014975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000049737 0.000028585 0.000031634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000009193 -0.000023438 0.000016030</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000006345 -0.000014667 -0.000001005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000025654 -0.000017142 -0.000016040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000013959 0.000001270 -0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000013724 0.000003798 0.000002007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000021154 -0.000019111 -0.000007073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000019908 0.000005348 0.000014493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000007107 0.000026112 0.000015981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000025307 0.000021399 0.000005077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000001257 -0.000002025 0.000025487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000020788 -0.000058428 0.000010044</array>
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                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.224141"
                        y3="-2.272997"
                        z3="-0.062102"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.470359"
                        y3="1.4733"
                        z3="-0.337177"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.336443"
                        y3="-0.640325"
                        z3="0.337061"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.02761"
                        y3="-0.018761"
                        z3="0.200838"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.651357"
                        y3="0.056254"
                        z3="0.584776"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.929753"
                        y3="-1.06775"
                        z3="-0.048193"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.137722"
                        y3="-2.010542"
                        z3="0.171597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.175429"
                        y3="0.837764"
                        z3="-0.650427"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.433747"
                        y3="1.32229"
                        z3="0.275165"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.309413"
                        y3="-0.816695"
                        z3="-0.225943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.804422"
                        y3="1.596185"
                        z3="0.103494"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.706027"
                        y3="0.526836"
                        z3="-0.143811"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.432485"
                        y3="-0.668525"
                        z3="0.876823"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.548145"
                        y3="0.767428"
                        z3="1.431475"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.865572"
                        y3="-2.81941"
                        z3="0.207654"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.630069"
                        y3="-3.194646"
                        z3="-0.205492"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.331791"
                        y3="0.123447"
                        z3="-1.479792"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.385164"
                        y3="1.551029"
                        z3="-0.987703"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.263139"
                        y3="2.145278"
                        z3="0.467277"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.035635"
                        y3="-1.612234"
                        z3="-0.415624"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.184333"
                        y3="2.620045"
                        z3="0.157738"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.986926"
                        y3="1.814515"
                        z3="-1.153021"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.420896"
                        y3="2.177839"
                        z3="0.406045"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.57339999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,1,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
