<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294114</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.25435"
                        y3="0.73592"
                        z3="1.44318"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.59534"
                        y3="0.13379"
                        z3="-1.25578"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.61433"
                        y3="-0.46954"
                        z3="0.77463"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.88944"
                        y3="-1.00391"
                        z3="0.29455"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.74955"
                        y3="-0.18895"
                        z3="0.36805"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.11787"
                        y3="1.14121"
                        z3="0.07562"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.68377"
                        y3="-1.25143"
                        z3="0.34018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.46685"
                        y3="1.40538"
                        z3="-0.24661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.02851"
                        y3="-0.95499"
                        z3="0.05209"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.40064"
                        y3="0.3642"
                        z3="-0.24136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.09289"
                        y3="2.22697"
                        z3="0.09313"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.24318"
                        y3="-2.65541"
                        z3="0.61226"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92332"
                        y3="2.78692"
                        z3="-0.5959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.07756"
                        y3="-2.02246"
                        z3="0.04459"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.67556"
                        y3="-0.39103"
                        z3="-0.15785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.09786"
                        y3="-0.73114"
                        z3="-0.52045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.70429"
                        y3="0.6461"
                        z3="-0.26133"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.44157"
                        y3="0.58172"
                        z3="-0.47699"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.55389"
                        y3="2.15933"
                        z3="0.97924"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.56233"
                        y3="2.13495"
                        z3="-0.79373"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.52147"
                        y3="3.2341"
                        z3="0.0853"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.92966"
                        y3="-3.39779"
                        z3="0.18134"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.26016"
                        y3="-2.87471"
                        z3="0.17176"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.1923"
                        y3="-2.85509"
                        z3="1.6909"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.68973"
                        y3="-1.13589"
                        z3="1.54678"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.73492"
                        y3="3.49128"
                        z3="0.2267"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.39345"
                        y3="3.16316"
                        z3="-1.48374"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.99659"
                        y3="2.83302"
                        z3="-0.8198"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.88383"
                        y3="-2.76371"
                        z3="-0.74422"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.11188"
                        y3="-2.55652"
                        z3="1.00432"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.08366"
                        y3="-1.62154"
                        z3="-0.13479"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.07603"
                        y3="-1.01402"
                        z3="1.30101"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.83514"
                        y3="-1.53875"
                        z3="-0.3030"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.82665"
                        y3="-0.81405"
                        z3="-1.60489"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.96822"
                        y3="1.45955"
                        z3="-0.42229"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.57938"
                        y3="0.83854"
                        z3="-0.90915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C13H19ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.60489999999987</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/C13H19ClN2O/c1-8-7-9(2)11(4)12(10(8)3)16-13(17)15-6-5-14/h7,15-16H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,17,16,10,8,9,6,7,5,15,1,4,3,2/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s2s3s4;s4;s1s16;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/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-20111.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=000294114.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000294114</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">17 15 5 15 25 15 16 32 6 7 8 11 9 12 10 13 10 14 18 19 20 21 22 23 24 26 27 28 29 30 31 17 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7933 1.2196 1.4506 1.4149 1.0227 1.4331 1.4829 1.0237 1.4108 1.4151 1.4119 1.4932 1.4068 1.4964 1.3986 1.4963 1.4017 1.4967 1.0892 1.0991 1.1065 1.0946 1.0991 1.0993 1.0981 1.0992 1.1003 1.0973 1.0996 1.0989 1.0978 1.527 1.1149 1.1209 1.1088 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 15 15 15 16 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 6 19 19 20 7 7 7 22 22 23 8 8 8 26 26 27 9 9 9 29 29 30 2 2 3 4 4 4 17 17 33 1 1 1 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">15 25 25 16 32 32 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 3 4 4 17 33 34 33 34 34 16 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">120.6476 114.0154 118.5835 115.9825 117.9684 113.1816 119.0731 118.7517 122.104 118.2386 120.2588 121.4979 118.4817 120.4299 121.0885 119.8534 121.1647 118.9819 119.6658 121.3804 118.9531 121.6105 119.2482 119.1402 111.6312 109.6699 113.5902 107.0137 107.0255 107.6164 112.2423 112.1847 111.2733 105.466 106.9306 108.4151 111.3864 110.926 112.6304 107.5901 107.0625 106.978 111.154 111.3554 112.5019 107.7226 106.8836 106.9535 124.6014 121.5973 113.7994 113.3464 107.3648 108.72 110.9531 109.0849 107.1635 109.1639 107.7494 107.7831 111.9264 111.8321 108.2202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">15 15 25 25 5 5 25 25 16 16 32 32 15 15 15 32 32 32 3 3 7 7 3 3 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 14 14 7 7 7 10 10 10 4 4 4 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">6 7 6 7 2 4 2 4 2 3 2 3 17 33 34 17 33 34 8 11 8 11 9 12 9 12 10 13 10 13 19 20 21 19 20 21 10 14 10 14 22 23 24 22 23 24 9 18 9 18 26 27 28 26 27 28 8 18 8 18 29 30 31 29 30 31 1 35 36 1 35 36 1 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-71.321 111.6824 137.8911 -39.1055 14.0718 -165.4443 163.5629 -15.9532 11.6511 -168.8165 150.6417 -29.8259 78.1575 -158.95 -43.3282 -62.7594 60.1331 175.7549 -176.5626 4.221 0.3288 -178.8875 174.8499 -5.1424 -2.0512 177.9565 1.3418 -178.6909 -179.452 0.5153 -45.3286 73.0976 -166.4513 135.4811 -106.0927 14.3583 2.0954 -178.2138 -177.9124 1.7785 -157.1535 -38.6051 83.0543 22.8544 141.4028 -96.9378 -1.2911 179.0947 178.7409 -0.8733 -59.5848 60.2315 -179.8934 120.3828 -119.8009 0.0742 -0.4728 179.1418 179.8288 -0.5566 -63.8056 56.3111 176.3683 115.8874 -123.9959 -3.9387 63.0308 -56.1651 -177.79 -57.8577 -177.0536 61.3216 -175.6884 65.1157 -56.5092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 51773 LenC2= 9276 LenP2D= 29689.</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= 216 RedAO= T EigKep= 2.90D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 17 out of a maximum of 184</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="102">0.00028 0.00160 0.00240 0.00416 0.00739 0.00811 0.00839 0.01158 0.01234 0.01362 0.01466 0.01495 0.01520 0.01587 0.01757 0.01973 0.02057 0.02086 0.02230 0.03056 0.04128 0.05111 0.05486 0.05670 0.05770 0.07084 0.07123 0.07145 0.07161 0.07174 0.07200 0.07227 0.07385 0.09422 0.12583 0.15061 0.15782 0.15792 0.15890 0.15985 0.15996 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16014 0.16039 0.16073 0.16127 0.16404 0.20545 0.21788 0.22140 0.22508 0.23514 0.23791 0.24791 0.24965 0.24993 0.25025 0.25244 0.25497 0.26417 0.27960 0.29822 0.31736 0.32051 0.32713 0.32737 0.32785 0.32962 0.33004 0.33078 0.33306 0.33665 0.33714 0.33737 0.33761 0.33797 0.33805 0.33865 0.33924 0.33950 0.34001 0.34242 0.34865 0.35687 0.37750 0.38434 0.39963 0.40966 0.42760 0.43681 0.43699 0.44005 0.45274 0.45589 0.48878 0.55242 0.84870</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27214691D-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">0.00142233 0.00000222 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000246 0.00000126 0.00000126</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">3.59939 2.39516 2.71909 2.65336 1.93225 2.65230 2.76175 1.93109 2.69091 2.69729 2.69282 2.86341 2.68643 2.87451 2.67171 2.87259 2.67452 2.87437 2.07369 2.08786 2.09018 2.08365 2.08084 2.08924 2.09857 2.09290 2.08986 2.08509 2.09269 2.09089 2.08493 2.89052 2.09030 2.09199 2.07743 2.07920 2.17900 2.03020 2.04293 2.10504 2.10963 2.04748 2.09638 2.04894 2.13725 2.06049 2.11181 2.11086 2.07265 2.08878 2.12170 2.08288 2.11505 2.08515 2.07169 2.12669 2.08461 2.14035 2.07136 2.07147 1.93589 1.93213 1.94806 1.86213 1.88914 1.89366 1.94772 1.93799 1.95977 1.87995 1.86020 1.87381 1.95285 1.94861 1.93454 1.86495 1.87642 1.88278 1.95372 1.95550 1.93119 1.86803 1.87328 1.87803 2.16863 2.13776 1.97678 1.97805 1.92961 1.85832 1.91475 1.88885 1.89117 1.91835 1.83639 1.83235 1.96307 1.95934 1.94544 -1.03579 2.14236 2.37978 -0.72526 -0.03055 3.11768 2.83527 -0.29969 -0.00476 3.13033 2.91199 -0.23610 1.86965 -2.25555 -0.20490 -1.05487 1.10312 -3.12942 -3.14131 -0.00669 -0.03818 3.09645 3.10610 -0.04696 0.00197 3.13210 0.04231 -3.11452 -3.09232 0.03404 -0.56339 1.50030 -2.67156 2.57103 -1.64846 0.46287 0.02943 -3.13393 -3.10047 0.01936 -2.86447 -0.76677 1.33129 0.26533 2.36303 -1.82210 -0.01168 3.12694 -3.13830 0.00032 -1.12285 0.96650 3.06603 2.00349 -2.19034 -0.09082 -0.02509 3.11948 3.13774 -0.00088 -1.09502 1.00369 3.09953 2.02464 -2.15983 -0.06399 1.10564 -0.93415 3.13814 -1.06046 -3.10025 0.97204 -3.12067 1.12273 -1.08817</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">-0.00013 0.00010 0.00005 -0.00007 0.00000 0.00002 0.00006 0.00003 0.00002 -0.00006 -0.00006 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00007 -0.00005 -0.00002 -0.00006 0.00000 -0.00002 0.00002 -0.00005 -0.00004 0.00000 -0.00005 -0.00001 0.00000 -0.00004 -0.00002 0.00005 0.00005 0.00002 0.00000 0.00000 0.00005 -0.00006 0.00002 0.00007 0.00003 -0.00013 -0.00005 0.00008 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00020 -0.00018 0.00002 -0.00001 -0.00001 0.00006 -0.00012 0.00006 -0.00006 0.00002 0.00004 -0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00003 -0.00008 0.00007 -0.00008 -0.00013 0.00006 0.00017 -0.00010 0.00004 0.00005 0.00004 -0.00002 -0.00001 -0.00007 -0.00003 0.00006 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00018 -0.00002 0.00007 0.00003 0.00024 -0.00013 -0.00009 0.00005 0.00005 -0.00009 0.00005 0.00003 -0.00029 -0.00021 -0.00033 -0.00025 0.00015 0.00025 0.00017 0.00028 0.00013 0.00003 0.00010 0.00000 0.00142 0.00132 0.00119 0.00143 0.00133 0.00120 0.00013 0.00006 0.00005 -0.00001 -0.00029 -0.00018 -0.00021 -0.00010 0.00013 -0.00002 0.00020 0.00004 0.00048 0.00049 0.00049 0.00041 0.00042 0.00042 0.00018 0.00008 0.00007 -0.00003 0.00318 0.00301 0.00321 0.00329 0.00312 0.00332 -0.00015 -0.00007 -0.00001 0.00008 -0.00125 -0.00124 -0.00119 -0.00140 -0.00139 -0.00135 -0.00001 -0.00009 0.00010 0.00001 -0.00087 -0.00093 -0.00088 -0.00098 -0.00104 -0.00098 -0.00037 -0.00032 -0.00033 -0.00024 -0.00019 -0.00020 -0.00024 -0.00019 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00007 -0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00008 0.00006 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00010 -0.00012 0.00001 -0.00010 0.00007 0.00005 -0.00005 -0.00006 0.00006 -0.00001 0.00000 0.00001 0.00005 -0.00036 -0.00032 -0.00005 -0.00015 0.00032 0.00023 -0.00010 -0.00001 0.00002 0.00011 0.00010 0.00022 0.00028 -0.00003 0.00009 0.00016 0.00010 0.00006 0.00006 0.00002 -0.00012 -0.00002 -0.00009 0.00002 -0.00003 -0.00007 0.00001 -0.00003 0.00005 0.00007 0.00006 0.00001 0.00003 0.00002 0.00007 0.00010 -0.00004 -0.00001 0.00109 0.00110 0.00108 0.00120 0.00121 0.00119 0.00002 -0.00006 0.00006 -0.00002 -0.00021 -0.00022 -0.00021 -0.00025 -0.00026 -0.00025 -0.00004 0.00004 -0.00007 0.00001 -0.00030 -0.00032 -0.00029 -0.00027 -0.00029 -0.00026 0.00012 0.00011 0.00007 -0.00005 -0.00006 -0.00010 -0.00008 -0.00009 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">-0.00006 0.00007 0.00004 -0.00007 0.00000 -0.00003 0.00002 0.00002 0.00004 -0.00006 -0.00007 0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00006 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00003 -0.00006 -0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00005 0.00007 -0.00010 -0.00006 0.00009 -0.00003 0.00004 0.00004 -0.00007 -0.00002 0.00021 -0.00019 0.00001 -0.00004 0.00003 0.00005 -0.00012 0.00007 -0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00008 0.00006 -0.00008 -0.00011 0.00007 0.00016 -0.00007 0.00003 0.00002 0.00003 -0.00002 0.00001 -0.00007 0.00000 0.00005 -0.00002 0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00013 0.00008 -0.00006 0.00004 0.00013 -0.00006 -0.00004 0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00028 -0.00017 -0.00069 -0.00057 0.00009 0.00010 0.00049 0.00050 0.00003 0.00002 0.00012 0.00011 0.00152 0.00154 0.00147 0.00141 0.00142 0.00136 0.00023 0.00013 0.00012 0.00001 -0.00041 -0.00020 -0.00030 -0.00008 0.00010 -0.00009 0.00021 0.00002 0.00053 0.00056 0.00055 0.00042 0.00045 0.00044 0.00026 0.00018 0.00004 -0.00004 0.00426 0.00411 0.00429 0.00449 0.00433 0.00451 -0.00013 -0.00013 0.00005 0.00006 -0.00146 -0.00146 -0.00141 -0.00165 -0.00165 -0.00160 -0.00005 -0.00005 0.00003 0.00002 -0.00118 -0.00125 -0.00117 -0.00125 -0.00133 -0.00124 -0.00025 -0.00021 -0.00026 -0.00029 -0.00025 -0.00030 -0.00031 -0.00028 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">3.59933 2.39523 2.71912 2.65329 1.93224 2.65227 2.76176 1.93111 2.69095 2.69724 2.69275 2.86343 2.68647 2.87449 2.67172 2.87258 2.67446 2.87434 2.07368 2.08782 2.09018 2.08365 2.08087 2.08917 2.09855 2.09291 2.08983 2.08508 2.09270 2.09086 2.08492 2.89053 2.09034 2.09200 2.07744 2.07919 2.17898 2.03022 2.04301 2.10509 2.10970 2.04737 2.09632 2.04903 2.13722 2.06053 2.11185 2.11078 2.07263 2.08899 2.12151 2.08289 2.11501 2.08518 2.07174 2.12657 2.08468 2.14030 2.07137 2.07150 1.93588 1.93212 1.94802 1.86216 1.88915 1.89367 1.94764 1.93805 1.95969 1.87984 1.86027 1.87397 1.95277 1.94864 1.93456 1.86498 1.87641 1.88279 1.95365 1.95550 1.93124 1.86802 1.87329 1.87807 2.16860 2.13775 1.97682 1.97792 1.92969 1.85826 1.91479 1.88899 1.89111 1.91831 1.83639 1.83234 1.96304 1.95938 1.94547 -1.03606 2.14219 2.37910 -0.72584 -0.03045 3.11778 2.83576 -0.29919 -0.00473 3.13035 2.91211 -0.23599 1.87117 -2.25402 -0.20343 -1.05346 1.10454 -3.12806 -3.14108 -0.00656 -0.03806 3.09646 3.10568 -0.04716 0.00167 3.13201 0.04241 -3.11461 -3.09211 0.03405 -0.56286 1.50086 -2.67101 2.57145 -1.64801 0.46330 0.02969 -3.13375 -3.10043 0.01932 -2.86020 -0.76266 1.33558 0.26982 2.36736 -1.81759 -0.01181 3.12681 -3.13825 0.00038 -1.12431 0.96505 3.06462 2.00184 -2.19199 -0.09242 -0.02514 3.11942 3.13777 -0.00086 -1.09620 1.00244 3.09836 2.02339 -2.16115 -0.06523 1.10539 -0.93437 3.13788 -1.06074 -3.10050 0.97174 -3.12098 1.12245 -1.08850</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">0.000021 0.000005 0.007904 0.001422</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">-4.392252e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">17 15 5 15 25 15 16 32 6 7 8 11 9 12 10 13 10 14 18 19 20 21 22 23 24 26 27 28 29 30 31 17 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9047 1.2675 1.4389 1.4041 1.0225 1.4035 1.4615 1.0219 1.424 1.4273 1.425 1.5153 1.4216 1.5211 1.4138 1.5201 1.4153 1.5211 1.0973 1.1048 1.1061 1.1026 1.1011 1.1056 1.1105 1.1075 1.1059 1.1034 1.1074 1.1065 1.1033 1.5296 1.1061 1.107 1.0993 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 15 15 15 16 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 6 19 19 20 7 7 7 22 22 23 8 8 8 26 26 27 9 9 9 29 29 30 2 2 3 4 4 4 17 17 33 1 1 1 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">15 25 25 16 32 32 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 3 4 4 17 33 34 33 34 34 16 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">124.8472 116.3221 117.0512 120.6098 120.8727 117.3118 120.1139 117.3959 122.4554 118.0577 120.9979 120.9433 118.7542 119.6783 121.5642 119.3403 121.1837 119.4703 118.6989 121.8503 119.4392 122.6329 118.6803 118.6866 110.9183 110.7031 111.6157 106.692 108.2396 108.4986 111.5963 111.0386 112.2867 107.7133 106.5818 107.3615 111.8898 111.6469 110.8407 106.8539 107.5111 107.8753 111.9402 112.0421 110.649 107.0304 107.3312 107.603 124.2531 122.4847 113.261 113.334 110.5587 106.4738 109.7073 108.2233 108.3561 109.9134 105.2172 104.9861 112.4754 112.2619 111.4657</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">15 15 25 25 5 5 25 25 16 16 32 32 15 15 15 32 32 32 3 3 7 7 3 3 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 14 14 7 7 7 10 10 10 4 4 4 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">6 7 6 7 2 4 2 4 2 3 2 3 17 33 34 17 33 34 8 11 8 11 9 12 9 12 10 13 10 13 19 20 21 19 20 21 10 14 10 14 22 23 24 22 23 24 9 18 9 18 26 27 28 26 27 28 8 18 8 18 29 30 31 29 30 31 1 35 36 1 35 36 1 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-59.3461 122.7479 136.3515 -41.5544 -1.7502 178.63 162.4488 -17.171 -0.2726 179.3549 166.8447 -13.5278 107.1231 -129.2336 -11.74 -60.4394 63.2038 -179.3025 -179.9839 -0.383 -2.1873 177.4136 177.9661 -2.6908 0.1129 179.4559 2.4242 -178.4487 -177.1769 1.9502 -32.2799 85.9607 -153.069 147.3094 -94.45 26.5203 1.6864 -179.5609 -177.6436 1.109 -164.1218 -43.9325 76.2774 15.2022 135.3915 -104.3986 -0.6691 179.1606 -179.8114 0.0184 -64.3347 55.3765 175.6704 114.7913 -125.4975 -5.2036 -1.4374 178.7329 179.7792 -0.0505 -62.7401 57.5074 177.59 116.0036 -123.749 -3.6664 63.3483 -53.5231 179.802 -60.7598 -177.6312 55.6938 -178.8012 64.3274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.254352"
                                 y3="0.735917"
                                 z3="1.443176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.595338"
                                 y3="0.133785"
                                 z3="-1.255781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.614325"
                                 y3="-0.469542"
                                 z3="0.774628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.889438"
                                 y3="-1.003913"
                                 z3="0.294545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.749549"
                                 y3="-0.188946"
                                 z3="0.368045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.117865"
                                 y3="1.141208"
                                 z3="0.075615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.683773"
                                 y3="-1.251425"
                                 z3="0.34018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.466848"
                                 y3="1.405378"
                                 z3="-0.246612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.028505"
                                 y3="-0.954987"
                                 z3="0.052085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.400641"
                                 y3="0.364199"
                                 z3="-0.241363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.092892"
                                 y3="2.226967"
                                 z3="0.093131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.243175"
                                 y3="-2.655414"
                                 z3="0.612255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.923323"
                                 y3="2.786919"
                                 z3="-0.595895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.077563"
                                 y3="-2.022463"
                                 z3="0.044594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.675559"
                                 y3="-0.391031"
                                 z3="-0.157851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.097857"
                                 y3="-0.731143"
                                 z3="-0.520445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.704292"
                                 y3="0.6461"
                                 z3="-0.261334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.441573"
                                 y3="0.58172"
                                 z3="-0.476985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.553885"
                                 y3="2.159334"
                                 z3="0.979239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.562331"
                                 y3="2.134953"
                                 z3="-0.793734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.521467"
                                 y3="3.234097"
                                 z3="0.085295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.929657"
                                 y3="-3.397792"
                                 z3="0.18134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.260164"
                                 y3="-2.874708"
                                 z3="0.171755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.192304"
                                 y3="-2.855085"
                                 z3="1.6909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.689733"
                                 y3="-1.135885"
                                 z3="1.546777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.734919"
                                 y3="3.491279"
                                 z3="0.226696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.393449"
                                 y3="3.163155"
                                 z3="-1.48374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.99659"
                                 y3="2.833018"
                                 z3="-0.819802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.883828"
                                 y3="-2.763714"
                                 z3="-0.74422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.111878"
                                 y3="-2.556516"
                                 z3="1.004324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.083663"
                                 y3="-1.621537"
                                 z3="-0.134794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.076025"
                                 y3="-1.014017"
                                 z3="1.301008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.835136"
                                 y3="-1.538753"
                                 z3="-0.303003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.826649"
                                 y3="-0.814052"
                                 z3="-1.604886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.96822"
                                 y3="1.45955"
                                 z3="-0.42229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.579383"
                                 y3="0.838544"
                                 z3="-0.909154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C13H19ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.60489999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19ClN2O/c1-8-7-9(2)11(4)12(10(8)3)16-13(17)15-6-5-14/h7,15-16H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,17,16,10,8,9,6,7,5,15,1,4,3,2/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s2s3s4;s4;s1s16;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.586427 0.000000 4.840448 2.334299 0.000000 3.152646 2.317879 2.385827 0.000000 6.169125 2.870446 1.450585 3.729853 0.000000 6.529903 3.185747 2.466499 4.550599 1.410844 0.000000 7.300939 3.901085 2.466037 4.580131 1.415066 2.472840 0.000000 7.932244 4.374554 3.748584 5.898079 2.422558 1.411868 2.831278 0.000000 8.567381 4.927054 3.745389 5.923110 2.424931 2.836394 1.406833 2.444586 0.000000 8.825234 5.103130 4.224608 6.459413 2.775903 2.432136 2.428182 1.398589 1.401731 0.000000 5.713044 3.008504 2.869800 4.401528 2.518613 1.493234 3.832903 2.534976 4.329473 3.810905 0.000000 7.376274 4.396174 2.873101 4.461713 2.527206 3.836408 1.496441 4.327246 2.528368 3.808069 5.042845 0.000000 8.674030 5.281370 4.999782 6.996534 3.809232 2.533568 4.326770 1.496337 3.799053 2.494614 2.966419 5.822501 0.000000 9.831039 6.206624 4.995831 7.045497 3.813408 4.332388 2.532213 3.798592 1.496691 2.497229 5.825600 2.959159 4.987249 0.000000 4.079345 1.219556 1.414885 1.433105 2.489689 3.194602 3.503345 4.516027 4.742398 5.132753 3.169278 3.773526 5.607224 5.983391 0.000000 2.710268 2.747985 3.725674 1.482865 4.957896 5.573575 5.868442 6.909056 7.152827 7.583214 5.166166 5.788994 7.853625 8.296039 2.472788 0.000000 1.793317 3.304086 4.364138 2.515003 5.553179 5.852878 6.691023 7.211239 7.903029 8.109859 5.063374 6.858244 7.929410 9.183452 3.203057 1.526991 0.000000 9.885432 6.103398 5.313548 7.540107 3.865106 3.415469 3.410812 2.151981 2.153635 1.089207 4.684325 4.679234 2.679949 2.680731 6.202209 8.639871 9.148634 0.000000 4.933127 3.191048 2.637519 3.991208 2.754436 2.155891 4.129018 3.346041 4.836541 4.511170 1.099128 5.152271 3.868577 6.309619 3.009234 4.812863 4.588548 5.437284 0.000000 5.382948 2.298970 3.040700 4.056138 2.910544 2.136903 4.218803 3.163471 4.812197 4.375595 1.106487 5.308886 3.551617 6.286137 2.832705 4.559511 4.433506 5.248992 1.773161 0.000000 6.437766 3.986387 3.934736 5.444152 3.442266 2.176228 4.640671 2.690517 4.882086 4.078316 1.094554 5.956919 2.536316 6.346566 4.245892 6.117859 5.841784 4.766392 1.763699 1.776352 0.000000 8.383899 5.192585 3.924090 5.382114 3.424063 4.612234 2.166236 4.852026 2.681692 4.061410 5.917719 1.099123 6.312061 2.554159 4.706723 6.628306 7.781921 4.751803 6.138915 6.145896 6.780426 0.000000 6.712899 3.812057 2.629260 3.665371 2.737032 4.107612 2.165659 4.833593 3.370959 4.530318 5.105022 1.099291 6.303628 3.913442 3.166120 4.905748 6.101596 5.463693 5.162973 5.167724 6.115002 1.749547 0.000000 7.383498 5.038573 3.129581 4.694386 3.009032 4.311038 2.153535 4.850769 3.109296 4.355936 5.439561 1.098149 6.329144 3.424661 4.208810 6.114489 7.130172 5.202798 5.357241 5.844025 6.332940 1.765500 1.782434 0.000000 4.934584 3.207260 1.022699 2.534601 2.087495 3.258356 2.665100 4.431508 4.011499 4.709443 3.746246 2.630291 5.747487 5.076385 2.105331 4.006561 4.749886 5.777204 3.346494 4.024004 4.764418 3.720463 2.411741 2.553132 0.000000 8.538167 5.676410 5.215915 7.200330 4.183985 2.856663 4.859118 2.155659 4.459368 3.231237 2.932001 6.336860 1.099216 5.677782 5.888338 8.066839 7.979666 3.445775 3.627207 3.708471 2.232825 6.936123 6.830316 6.693272 5.906056 0.000000 8.540912 5.013928 5.229093 6.959572 4.167505 2.854290 4.828959 2.150733 4.440850 3.223677 2.942029 6.290634 1.100268 5.662392 5.563007 7.630894 7.629402 3.445602 3.969975 3.204675 2.443608 6.784808 6.614179 6.909436 6.096867 1.774784 0.000000 9.751863 6.224596 5.891489 7.961230 4.592006 3.457029 4.835013 2.169519 4.005790 2.604768 4.054578 6.305154 1.097343 4.932487 6.557892 8.849459 8.988873 2.320318 4.939354 4.612129 3.613384 6.640594 6.893635 6.820716 6.581376 1.766431 1.766314 0.000000 10.026886 6.219201 5.272903 7.074819 4.205980 4.855007 2.881524 4.431340 2.153409 3.204711 6.322915 2.970657 5.635077 1.099643 6.072910 8.239461 9.252881 3.402120 6.848358 6.615718 6.925843 2.253331 3.739287 3.630766 5.368049 6.433320 6.155964 5.598378 0.000000 9.937755 6.702097 5.171578 7.206441 4.161189 4.847657 2.835497 4.468509 2.155308 3.253947 6.313813 2.897060 5.703127 1.098850 6.287639 8.547319 9.464856 3.485900 6.633944 6.862297 6.875090 2.479342 3.953494 3.014041 5.036657 6.251124 6.469783 5.691028 1.775484 0.000000 10.720174 6.996201 5.883979 8.008504 4.592353 4.837829 3.452801 4.002804 2.168614 2.605200 6.306404 4.046768 4.930940 1.097797 6.870354 9.232651 10.047997 2.320284 6.878808 6.813418 6.666277 3.633562 4.993050 4.471854 6.032880 5.638099 5.652449 4.636165 1.765098 1.765260 0.000000 2.797783 3.169709 2.575557 1.023662 4.023205 4.871888 4.861608 6.242759 6.231258 6.798940 4.690947 4.671622 7.351023 7.332759 2.116054 2.107570 2.801456 7.888087 4.066311 4.541213 5.697928 5.656226 3.983408 4.664781 2.402008 7.430943 7.424199 8.325827 7.462168 7.357532 8.307293 0.000000 2.898104 3.768483 4.485504 2.104485 5.784548 6.539401 6.556860 7.873377 7.893271 8.452991 6.214743 6.247439 8.887683 8.932581 3.364708 1.114942 2.189164 9.517563 5.800785 5.656306 7.184989 7.032285 5.288880 6.483704 4.557231 9.104259 8.703707 9.868072 8.815642 9.099121 9.920571 2.437759 0.000000 3.705593 2.449289 4.012456 2.126558 5.022430 5.576320 5.859977 6.810204 7.053974 7.448570 5.243459 5.831762 7.716682 8.164411 2.626794 1.120910 2.169662 8.460723 5.121495 4.473295 6.176596 6.557543 4.909664 6.341759 4.458340 8.058830 7.383933 8.667211 7.999586 8.536063 9.066800 3.007930 1.799205 0.000000 2.378601 2.843049 4.050015 2.783213 5.059596 5.120304 6.314727 6.437693 7.416817 7.452023 4.164999 6.720257 7.020357 8.779352 2.958187 2.196719 1.108788 8.455661 3.756550 3.492022 4.854271 7.664404 6.084235 7.050720 4.621903 7.034286 6.670815 8.092134 8.921561 9.135206 9.566208 3.143931 3.123395 2.566679 0.000000 2.376896 4.060720 5.403518 3.475535 6.537764 6.776024 7.660433 8.093337 8.845138 9.017304 5.925116 7.814712 8.728706 10.116897 4.161268 2.193156 1.105663 10.033558 5.528666 5.183127 6.629327 8.690305 7.004064 8.139958 5.817099 8.800840 8.324663 9.781880 10.126985 10.445495 10.970514 3.818848 2.563760 2.507428 1.794027 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8096654 0.1936023 0.1681238</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8678</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.8923 -102.9373 -112.0498</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2027 -3.9656 -4.6667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0675 3.0225 -6.0900 -2.2027 -3.9656 -4.6667</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-133.6921 -7.9234 -32.6513 -48.3824 -20.6503 -67.3276 -32.0223 -12.5555 -15.1852 -6.5708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6470.1794 -1573.3766 -445.6829 -221.4708 -470.9771 -131.9500 60.6985 -220.3114 49.1804 -1325.9176 -1191.5918 -330.0300 -31.6519 -80.3874 -58.5077</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="5.617167"
                                 y3="0.2432"
                                 z3="1.720048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.552281"
                                 y3="0.154897"
                                 z3="-1.471425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.588029"
                                 y3="-0.545076"
                                 z3="0.568562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.903975"
                                 y3="-0.703794"
                                 z3="0.238192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.783827"
                                 y3="-0.222641"
                                 z3="0.278006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.155177"
                                 y3="1.120118"
                                 z3="-0.016583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.736238"
                                 y3="-1.283656"
                                 z3="0.344931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.525823"
                                 y3="1.390201"
                                 z3="-0.297563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.106294"
                                 y3="-0.988872"
                                 z3="0.106206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.468239"
                                 y3="0.338853"
                                 z3="-0.224251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.125046"
                                 y3="2.231328"
                                 z3="-0.022235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.267928"
                                 y3="-2.697817"
                                 z3="0.652597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.994736"
                                 y3="2.791276"
                                 z3="-0.655106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.181274"
                                 y3="-2.06314"
                                 z3="0.169219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.665793"
                                 y3="-0.326461"
                                 z3="-0.304431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.132687"
                                 y3="-0.558383"
                                 z3="-0.539606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.023391"
                                 y3="0.587529"
                                 z3="-0.056691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.522983"
                                 y3="0.561822"
                                 z3="-0.429124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.669682"
                                 y3="2.036264"
                                 z3="0.720087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.371166"
                                 y3="2.299511"
                                 z3="-1.008406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.580509"
                                 y3="3.208604"
                                 z3="0.208535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.03782"
                                 y3="-3.44358"
                                 z3="0.40042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.356664"
                                 y3="-2.947828"
                                 z3="0.078672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.030953"
                                 y3="-2.838298"
                                 z3="1.728402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.748165"
                                 y3="-1.177661"
                                 z3="1.355772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.85328"
                                 y3="3.50063"
                                 z3="0.183579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.437351"
                                 y3="3.200142"
                                 z3="-1.518346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.067458"
                                 y3="2.792243"
                                 z3="-0.913408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.028204"
                                 y3="-2.847153"
                                 z3="-0.597748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.203582"
                                 y3="-2.571109"
                                 z3="1.151921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.1793"
                                 y3="-1.625426"
                                 z3="-0.002854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.00135"
                                 y3="-0.899075"
                                 z3="1.236512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.70737"
                                 y3="-1.503522"
                                 z3="-0.53832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.821979"
                                 y3="-0.340703"
                                 z3="-1.579606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.484223"
                                 y3="1.543909"
                                 z3="-0.000494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.944327"
                                 y3="0.678866"
                                 z3="-0.651767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H19ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.60489999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19ClN2O/c1-8-7-9(2)11(4)12(10(8)3)16-13(17)15-6-5-14/h7,15-16H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,17,16,10,8,9,6,7,5,15,1,4,3,2/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s2s3s4;s4;s1s16;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.168810 0.000000 5.219150 2.362475 0.000000 3.233280 2.342481 2.344769 0.000000 6.577934 2.942863 1.438880 3.719271 0.000000 7.046241 3.221575 2.480732 4.457385 1.423968 0.000000 7.635103 4.022803 2.449026 4.677522 1.427347 2.499291 0.000000 8.467269 4.419826 3.767166 5.844190 2.442763 1.424979 2.861075 0.000000 8.956631 5.049697 3.749499 6.018473 2.451627 2.875721 1.421597 2.481927 0.000000 9.291612 5.176379 4.226487 6.473491 2.788119 2.450257 2.440560 1.413808 1.415295 0.000000 6.321488 3.037292 2.926761 4.225840 2.558535 1.515252 3.884052 2.558717 4.390219 3.846974 0.000000 7.562642 4.539056 2.843577 4.642482 2.549739 3.877775 1.521126 4.381437 2.568779 3.851181 5.104708 0.000000 9.289721 5.319044 5.046267 6.914354 3.852599 2.566020 4.380521 1.520108 3.857663 2.534605 2.991520 5.901025 0.000000 10.184974 6.362786 5.020980 7.214799 3.865477 4.396011 2.572288 3.857974 1.521053 2.536298 5.910338 3.020605 5.064853 0.000000 4.476202 1.267463 1.404096 1.403537 2.520049 3.183287 3.593287 4.529527 4.835310 5.177582 3.135126 3.891780 5.618165 6.117891 0.000000 2.819973 2.834705 3.713868 1.461453 4.995330 5.572470 5.979357 6.941997 7.280469 7.660193 5.116488 5.930023 7.876148 8.478718 2.488908 0.000000 1.904713 3.773228 4.620192 2.499279 5.873004 6.201609 7.025327 7.595587 8.282714 8.496923 5.404596 7.132832 8.336963 9.581385 3.488584 1.529600 0.000000 10.370299 6.177444 5.323818 7.563518 3.885448 3.438605 3.430874 2.166141 2.167543 1.097348 4.721722 4.731887 2.712392 2.713891 6.253442 8.728556 9.553671 0.000000 5.356548 3.020141 2.587072 3.568222 2.722274 2.170741 4.117167 3.415298 4.877119 4.571145 1.104846 5.115702 3.986120 6.374977 2.761221 4.506820 4.653708 5.518916 0.000000 6.260463 2.491745 3.259683 4.121768 3.057796 2.168964 4.371700 3.118444 4.914118 4.381793 1.106078 5.515329 3.419934 6.414377 3.011207 4.747249 5.047756 5.225689 1.773725 0.000000 7.034875 4.086096 3.947811 5.239214 3.437966 2.177773 4.640551 2.710531 4.899885 4.094113 1.102620 5.962847 2.597794 6.384226 4.219679 6.079813 6.192259 4.791155 1.788587 1.792506 0.000000 8.598406 5.416795 3.914675 5.652795 3.458602 4.666936 2.181583 4.908234 2.693286 4.091835 6.003492 1.101131 6.395565 2.559973 4.891830 6.876276 8.143678 4.786170 6.120576 6.385225 6.812645 0.000000 6.968746 3.959012 2.627861 3.961427 2.765655 4.146671 2.177978 4.864699 3.376201 4.536071 5.185314 1.105576 6.358866 3.926641 3.332967 5.123084 6.439105 5.471172 5.128935 5.407962 6.161869 1.782015 0.000000 7.327564 5.086375 3.037301 4.718103 3.001063 4.327754 2.197346 4.921318 3.218530 4.455054 5.439348 1.110517 6.421033 3.599506 4.208821 6.083177 7.181778 5.330105 5.260248 5.987749 6.251234 1.773045 1.785573 0.000000 5.085147 3.227283 1.022501 2.474076 2.102532 3.284183 2.684268 4.477324 4.056342 4.751248 3.779233 2.621061 5.814241 5.146975 2.079148 3.928225 4.836166 5.830666 3.277128 4.221634 4.724494 3.716020 2.446451 2.462078 0.000000 9.204350 5.774247 5.325275 7.129246 4.260786 2.930948 4.915609 2.189209 4.497292 3.246742 3.016082 6.415143 1.107513 5.720079 5.941952 8.111863 8.401537 3.435099 3.852722 3.641506 2.291591 6.995288 6.915686 6.774169 6.019207 0.000000 9.170930 5.019251 5.247358 6.845137 4.204339 2.868059 4.905895 2.184955 4.542521 3.305206 2.919538 6.392688 1.105908 5.795798 5.544935 7.632158 8.038958 3.535109 4.002355 2.993149 2.535755 6.926783 6.684105 6.998720 6.129700 1.777593 0.000000 10.354935 6.232852 5.916713 7.883485 4.614242 3.475872 4.861169 2.172931 4.032404 2.617847 4.080617 6.358498 1.103383 4.975920 6.554947 8.866161 9.393523 2.327404 5.067574 4.466900 3.686588 6.688129 6.906710 6.921165 6.640749 1.783093 1.785940 0.000000 10.390170 6.396673 5.288615 7.303964 4.263917 4.932674 2.930235 4.505821 2.190588 3.256331 6.430927 3.033940 5.732646 1.107405 6.233901 8.475966 9.696451 3.448819 6.903230 6.783159 7.014905 2.305145 3.734687 3.794018 5.423758 6.502712 6.320450 5.648360 0.000000 10.231823 6.887889 5.234945 7.405345 4.239546 4.927812 2.897681 4.539587 2.191127 3.301887 6.409095 2.980511 5.786349 1.106451 6.450502 8.741036 9.827246 3.523774 6.720347 7.022697 6.886343 2.452852 4.011553 3.235629 5.148112 6.294999 6.599791 5.748884 1.779972 0.000000 11.091612 7.116209 5.895401 8.139217 4.622431 4.871526 3.477418 4.027629 2.171279 2.614410 6.357705 4.108342 4.970414 1.103295 6.973776 9.388279 10.440066 2.323040 6.938386 6.871968 6.675434 3.652015 5.001321 4.655867 6.097639 5.632191 5.753356 4.645546 1.780881 1.783213 0.000000 2.895013 3.247088 2.528950 1.021890 3.962809 4.787912 4.836068 6.176067 6.212001 6.746990 4.599806 4.669385 7.290401 7.354199 2.118043 2.133211 2.823299 7.843733 3.784123 4.710465 5.546122 5.706732 4.100517 4.501334 2.273471 7.398835 7.346583 8.259300 7.521579 7.396884 8.305820 0.000000 2.996497 3.684511 4.371816 2.120087 5.697393 6.444001 6.507577 7.794272 7.857074 8.386511 6.129248 6.208769 8.819374 8.934303 3.269766 1.106142 2.168947 9.459228 5.515125 5.786770 7.122049 7.081147 5.301994 6.312527 4.401031 9.095389 8.609991 9.777111 8.838503 9.132454 9.901910 2.534934 0.000000 3.801494 2.325694 3.887780 2.068564 4.967707 5.417483 5.957079 6.703302 7.159822 7.446212 4.961829 6.037042 7.558545 8.371215 2.505077 1.107034 2.150413 8.472105 4.568976 4.382364 5.931014 6.919942 5.196927 6.382151 4.331891 7.900870 7.191700 8.514834 8.298899 8.766162 9.228201 2.985923 1.794531 0.000000 2.436323 3.562201 4.457355 2.757956 5.563327 5.655324 6.841680 7.018022 8.002644 8.046358 4.660298 7.176769 7.610471 9.387781 3.396205 2.198602 1.099328 9.070721 3.913103 4.301635 5.335392 8.220269 6.604253 7.253274 4.817108 7.596156 7.277030 8.690397 9.596851 9.681910 10.169974 3.114043 3.102561 2.546355 0.000000 2.433586 4.498495 5.628247 3.456518 6.851660 7.141507 7.989742 8.507344 9.234155 9.428403 6.296327 8.069695 9.185267 10.522376 4.408762 2.196681 1.100264 10.470332 5.616618 5.814964 7.050757 9.045238 7.306774 8.166405 5.871712 9.276747 8.795471 10.235754 10.577670 10.807205 11.378310 3.836224 2.511125 2.530764 1.817790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7965437 0.1775774 0.1568906</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= 208 208 208 209 209 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 51773 LenC2= 9183 LenP2D= 29287.</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= 216 RedAO= T EigKep= 3.19D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 206 206 206 206 207 MxSgAt= 36 MxSgA2= 36.</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">-1150.19843781040</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.17893609805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019501712349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.46308191774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.284145819688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.39169162311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071390294631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.57259843363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180906810522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59765434816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025055914530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59811911195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000464763787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59831090383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191791883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832793775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017033914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832970804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001770294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832892415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000783893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832921355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832911487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832928743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832929372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832929416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832929422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.59832929424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1150.59832929</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.146449520102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.337988571164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.722559284166e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 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">-7.36471972e-02 -5.72030025e-01 4.55376770e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013320072 0.005054935 0.036023162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007222826 0.025193745 -0.057229874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003670669 -0.005019370 -0.009198905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002383140 0.010535606 -0.006264813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006800635 0.002421829 0.005539998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000595753 -0.000370499 0.000492350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003575600 0.003302134 -0.000667629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002091432 0.002064910 -0.002283989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006441521 0.001399774 -0.000767673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000929023 -0.001503128 0.000303226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008988924 0.008278965 -0.002739730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002100371 -0.010435266 -0.002618853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001555594 0.009588950 -0.002837890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005929345 -0.007377436 -0.000171529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012576925 -0.030528129 0.060879948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003954439 -0.014633265 -0.009498329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008588884 0.006083421 -0.033214994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004629964 0.001010416 -0.000845529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003430395 -0.002288484 0.002914991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000530622 0.000700314 0.000886531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003939156 0.003235274 -0.000121983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003114881 -0.000499042 0.000685528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004877520 0.001134733 0.000521090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001621213 -0.003801910 0.006898321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004967900 -0.000649204 -0.000611305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001043514 0.004680752 0.002375329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002215125 0.003400548 -0.002457939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003991357 -0.002162289 -0.000229046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000139118 -0.005180493 -0.002501660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000427061 -0.004387266 0.003376357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002249734 0.003349323 -0.000934396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002332575 -0.002627790 0.002577135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002133583 0.006012687 -0.001039060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047132 0.001723471 0.010863120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001711041 -0.005465650 0.000512970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001486935 -0.002242569 0.001385072</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060879948</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011092786</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232732188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61234564936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018327487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61228184651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063802852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61227874896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003097551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61228270352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003954564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61228266505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61228274157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61228274828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61228274848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61228274849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1150.61228275</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.145791563922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.286804666531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697354408769e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.145791563922D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4456.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T11:00:13.000+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="36">Cl O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.028364 -0.241504 -0.507919 -0.382966 0.181543 0.176502 0.156072 0.410632 0.423232 -0.764498 -0.870878 -0.875556 -0.865057 -0.862108 0.249412 -0.374559 -0.597700 0.241135 0.231875 0.285348 0.236509 0.250419 0.249501 0.235700 0.298804 0.228152 0.235767 0.233480 0.229973 0.227600 0.237747 0.286582 0.247129 0.257171 0.294453 0.266373</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74383 1.22405 0.97382 1.01273 1.07865 0.93173 1.80064 1.80188 1.78495 0.22805 0.22798 0.22918 0.89006 0.90561 0.69170 0.95288 0.97755 0.63110 1.13250 0.85922 0.97003 0.85872 1.29381 1.07052 1.02368 0.44284 0.38203 0.24885 1.15910 0.83119 0.81341 0.75663 0.96009 1.14035 1.02696 0.15871 0.42012 0.25332 1.15911 0.83127 0.81741 0.70405 0.94033 1.20000 0.98293 0.11257 0.48118 0.17276 1.17436 0.81387 0.75458 0.37856 0.79701 0.93707 0.83945 -0.04514 -0.05568 0.19982 1.17438 0.81383 0.75279 0.43066 0.90599 0.89008 0.78645 -0.05470 -0.06674 0.19289 1.17436 0.81387 0.74793 0.43908 0.91388 0.87768 0.79852 -0.06596 -0.07002 0.23007 1.17439 0.81393 0.75390 0.40550 0.91029 0.89476 0.77489 -0.24907 -0.06196 0.18517 1.17439 0.81394 0.75317 0.40580 0.89821 0.90354 0.77983 -0.23388 -0.07963 0.18949 1.17438 0.81395 0.74959 0.56019 0.92310 0.90899 0.78717 0.25963 0.27500 0.26898 1.17417 0.81427 0.72026 0.74034 0.90809 0.89544 0.93516 0.19470 0.19757 0.25439 1.17418 0.81429 0.71890 0.74212 0.93487 0.88544 0.91253 0.27434 0.17862 0.23161 1.17419 0.81429 0.72230 0.73555 0.92532 0.88722 0.91794 0.26470 0.17996 0.22677 1.17419 0.81429 0.72221 0.73373 0.89909 0.90995 0.92065 0.22594 0.22544 0.22474 1.17450 0.81435 0.79171 0.14069 0.84872 0.79010 0.84781 0.11494 0.13298 0.08242 1.17428 0.81432 0.73211 0.60483 0.82060 0.91472 0.91372 0.04251 0.14276 0.16970 1.17450 0.81408 0.73930 0.75783 0.93377 0.93360 0.70498 0.21588 0.17306 0.10409 0.51811 0.25028 0.50994 0.26570 0.50307 0.21987 0.51359 0.26231 0.51288 0.23449 0.50805 0.24498 0.50878 0.26529 0.49764 0.20649 0.50873 0.26458 0.50871 0.25604 0.51298 0.25682 0.50862 0.26185 0.50929 0.26376 0.51278 0.25310 0.49292 0.21004 0.51175 0.24538 0.50059 0.23246 0.50881 0.20978 0.50956 0.22469</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.086392 -0.282195 -0.519873 -0.401596 0.206102 0.174367 0.140586 0.398186 0.395127 -0.720982 -0.834378 -0.866888 -0.848243 -0.850218 0.261774 -0.329541 -0.551111 0.231616 0.224360 0.277052 0.224106 0.252627 0.246974 0.225930 0.295870 0.226687 0.235242 0.230200 0.229528 0.226948 0.234117 0.297039 0.242875 0.266947 0.281408 0.265748</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">-8.13377563e-02 -4.98811214e-01 5.36917035e-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">-0.2067 -1.2679 1.3647</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8742</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4780 -101.0545 -115.3079</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7204 -6.0328 -4.2251</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4688 5.8923 -8.3611 -0.7204 -6.0328 -4.2251</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-162.9287 4.8894 -34.3499 -46.9575 -3.5724 -84.2800 -43.2663 -6.3585 -14.1359 -2.9781</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7143.2069 -1515.4810 -537.9630 -84.4912 -668.9775 -78.4314 102.1661 -302.3243 88.3704 -1384.1407 -1344.9540 -338.0768 -5.5453 -102.2708 -43.4011</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">-1150.6122827</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.547E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.765E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8354765,4.3807991,-6.2162756,-0.5355972,-4.4852466,-3.1412673</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H19Cl1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0813378 -0.4988112 0.536917</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="5.61716664"
                        y3="0.24319983"
                        z3="1.72004771">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006754 -0.000002284 0.000021170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001312 0.000003304 -0.000005806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000034552 -0.000007871 -0.000000872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012482 -0.000014704 -0.000003959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000025447 -0.000011914 -0.000015194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007168 0.000005465 -0.000006606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020888 0.000000764 0.000000733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011553 0.000002216 -0.000003184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011581 0.000013337 0.000008790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000151 -0.000009630 0.000002150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000121 0.000000916 0.000002218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000587 0.000001091 0.000006302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005878 -0.000003617 -0.000008214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004241 0.000003516 0.000005829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020303 -0.000003596 0.000013507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018612 0.000001630 0.000013434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017022 -0.000002989 -0.000033865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002993 0.000000797 -0.000001217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003020 0.000001176 -0.000005467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003016 -0.000000834 -0.000004492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002215 -0.000000459 -0.000001061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001398 -0.000001092 -0.000008272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004300 0.000002634 0.000008343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011087 0.000004910 -0.000001502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003962 0.000008708 0.000006412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002648 -0.000001622 -0.000000175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000739 -0.000000900 0.000002395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003838 0.000001564 -0.000006900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000333 0.000003239 -0.000000591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000962 0.000002092 -0.000003631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000108 -0.000000971 0.000002493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009988 0.000009532 0.000006267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001032 -0.000004714 -0.000000666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006579 0.000001577 -0.000001791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002512 0.000001278 0.000004694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003202 -0.000002549 0.000008727</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.55228076"
                        y3="0.1548969"
                        z3="-1.47142494"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.58802872"
                        y3="-0.54507585"
                        z3="0.56856181"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.9039751"
                        y3="-0.70379379"
                        z3="0.23819198"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78382698"
                        y3="-0.22264128"
                        z3="0.27800607"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.15517687"
                        y3="1.12011775"
                        z3="-0.01658266"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.73623826"
                        y3="-1.2836561"
                        z3="0.34493116"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.52582334"
                        y3="1.39020051"
                        z3="-0.29756301"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.10629369"
                        y3="-0.98887209"
                        z3="0.10620635"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.46823909"
                        y3="0.33885315"
                        z3="-0.2242511"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.12504577"
                        y3="2.23132768"
                        z3="-0.0222352"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26792816"
                        y3="-2.69781685"
                        z3="0.6525974"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.99473582"
                        y3="2.79127634"
                        z3="-0.65510622"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.1812737"
                        y3="-2.06313975"
                        z3="0.16921924"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.66579271"
                        y3="-0.32646054"
                        z3="-0.3044315"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.13268692"
                        y3="-0.55838333"
                        z3="-0.5396056"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.02339101"
                        y3="0.58752922"
                        z3="-0.05669114"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.52298311"
                        y3="0.56182241"
                        z3="-0.42912435"/>
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                        id="a19"
                        x3="0.66968161"
                        y3="2.03626399"
                        z3="0.72008726"/>
                  <atom elementType="H"
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                        x3="0.37116589"
                        y3="2.29951147"
                        z3="-1.00840577"/>
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                        id="a21"
                        x3="-0.58050854"
                        y3="3.20860422"
                        z3="0.20853502"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.03782019"
                        y3="-3.44358009"
                        z3="0.40041954"/>
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                        x3="-0.35666406"
                        y3="-2.94782813"
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                        x3="-1.03095279"
                        y3="-2.8382978"
                        z3="1.72840249"/>
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                        id="a25"
                        x3="0.74816529"
                        y3="-1.17766077"
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                        x3="-2.85327983"
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                        z3="0.18357899"/>
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                        x3="-2.43735082"
                        y3="3.20014201"
                        z3="-1.51834598"/>
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                        x3="-4.06745839"
                        y3="2.7922431"
                        z3="-0.91340817"/>
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                        id="a29"
                        x3="-4.02820445"
                        y3="-2.84715263"
                        z3="-0.59774816"/>
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                        id="a30"
                        x3="-4.20358209"
                        y3="-2.57110906"
                        z3="1.15192141"/>
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                        id="a31"
                        x3="-5.17930033"
                        y3="-1.62542565"
                        z3="-0.00285382"/>
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                        id="a32"
                        x3="3.00134953"
                        y3="-0.89907497"
                        z3="1.23651198"/>
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                        id="a33"
                        x3="4.70736974"
                        y3="-1.50352205"
                        z3="-0.53832"/>
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                        id="a34"
                        x3="3.8219792"
                        y3="-0.34070259"
                        z3="-1.57960608"/>
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                        id="a35"
                        x3="4.48422301"
                        y3="1.54390883"
                        z3="-0.0004936"/>
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                        id="a36"
                        x3="5.94432712"
                        y3="0.67886597"
                        z3="-0.65176675"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.60489999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19ClN2O/c1-8-7-9(2)11(4)12(10(8)3)16-13(17)15-6-5-14/h7,15-16H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,17,16,10,8,9,6,7,5,15,1,4,3,2/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s2s3s4;s4;s1s16;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294114</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H19ClN2O)]</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="5.61717"
                        y3="0.2432"
                        z3="1.72005"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.55228"
                        y3="0.1549"
                        z3="-1.47143"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.58803"
                        y3="-0.54508"
                        z3="0.56856"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.90398"
                        y3="-0.70379"
                        z3="0.23819"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78383"
                        y3="-0.22264"
                        z3="0.27801"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.15518"
                        y3="1.12012"
                        z3="-0.01658"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.73624"
                        y3="-1.28366"
                        z3="0.34493"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.52582"
                        y3="1.3902"
                        z3="-0.29756"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.10629"
                        y3="-0.98887"
                        z3="0.10621"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.46824"
                        y3="0.33885"
                        z3="-0.22425"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.12505"
                        y3="2.23133"
                        z3="-0.02224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26793"
                        y3="-2.69782"
                        z3="0.6526"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.99474"
                        y3="2.79128"
                        z3="-0.65511"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.18127"
                        y3="-2.06314"
                        z3="0.16922"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.66579"
                        y3="-0.32646"
                        z3="-0.30443"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.13269"
                        y3="-0.55838"
                        z3="-0.53961"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.02339"
                        y3="0.58753"
                        z3="-0.05669"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.52298"
                        y3="0.56182"
                        z3="-0.42912"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.66968"
                        y3="2.03626"
                        z3="0.72009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.37117"
                        y3="2.29951"
                        z3="-1.00841"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.58051"
                        y3="3.2086"
                        z3="0.20854"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.03782"
                        y3="-3.44358"
                        z3="0.40042"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.35666"
                        y3="-2.94783"
                        z3="0.07867"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.03095"
                        y3="-2.8383"
                        z3="1.7284"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.74817"
                        y3="-1.17766"
                        z3="1.35577"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.85328"
                        y3="3.50063"
                        z3="0.18358"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.43735"
                        y3="3.20014"
                        z3="-1.51835"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.06746"
                        y3="2.79224"
                        z3="-0.91341"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.0282"
                        y3="-2.84715"
                        z3="-0.59775"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.20358"
                        y3="-2.57111"
                        z3="1.15192"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.1793"
                        y3="-1.62543"
                        z3="-0.00285"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.00135"
                        y3="-0.89908"
                        z3="1.23651"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.70737"
                        y3="-1.50352"
                        z3="-0.53832"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.82198"
                        y3="-0.3407"
                        z3="-1.57961"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.48422"
                        y3="1.54391"
                        z3="-0.00049"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.94433"
                        y3="0.67887"
                        z3="-0.65177"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C13H19ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.60489999999987</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/C13H19ClN2O/c1-8-7-9(2)11(4)12(10(8)3)16-13(17)15-6-5-14/h7,15-16H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,17,16,10,8,9,6,7,5,15,1,4,3,2/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s2s3s4;s4;s1s16;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/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-22516.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=000294114-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000294114</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000151 0.000041 0.141787 0.028056</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">-8.238810e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1293.0463739557</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="5.617167"
                                 y3="0.2432"
                                 z3="1.720048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.552281"
                                 y3="0.154897"
                                 z3="-1.471425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.588029"
                                 y3="-0.545076"
                                 z3="0.568562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.903975"
                                 y3="-0.703794"
                                 z3="0.238192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.783827"
                                 y3="-0.222641"
                                 z3="0.278006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.155177"
                                 y3="1.120118"
                                 z3="-0.016583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.736238"
                                 y3="-1.283656"
                                 z3="0.344931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.525823"
                                 y3="1.390201"
                                 z3="-0.297563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.106294"
                                 y3="-0.988872"
                                 z3="0.106206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.468239"
                                 y3="0.338853"
                                 z3="-0.224251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.125046"
                                 y3="2.231328"
                                 z3="-0.022235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.267928"
                                 y3="-2.697817"
                                 z3="0.652597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.994736"
                                 y3="2.791276"
                                 z3="-0.655106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.181274"
                                 y3="-2.06314"
                                 z3="0.169219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.665793"
                                 y3="-0.326461"
                                 z3="-0.304431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.132687"
                                 y3="-0.558383"
                                 z3="-0.539606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.023391"
                                 y3="0.587529"
                                 z3="-0.056691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.522983"
                                 y3="0.561822"
                                 z3="-0.429124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.669682"
                                 y3="2.036264"
                                 z3="0.720087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.371166"
                                 y3="2.299511"
                                 z3="-1.008406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.580509"
                                 y3="3.208604"
                                 z3="0.208535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.03782"
                                 y3="-3.44358"
                                 z3="0.40042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.356664"
                                 y3="-2.947828"
                                 z3="0.078672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.030953"
                                 y3="-2.838298"
                                 z3="1.728402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.748165"
                                 y3="-1.177661"
                                 z3="1.355772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.85328"
                                 y3="3.50063"
                                 z3="0.183579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.437351"
                                 y3="3.200142"
                                 z3="-1.518346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.067458"
                                 y3="2.792243"
                                 z3="-0.913408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.028204"
                                 y3="-2.847153"
                                 z3="-0.597748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.203582"
                                 y3="-2.571109"
                                 z3="1.151921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.1793"
                                 y3="-1.625426"
                                 z3="-0.002854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.00135"
                                 y3="-0.899075"
                                 z3="1.236512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.70737"
                                 y3="-1.503522"
                                 z3="-0.53832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.821979"
                                 y3="-0.340703"
                                 z3="-1.579606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.484223"
                                 y3="1.543909"
                                 z3="-0.000494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.944327"
                                 y3="0.678866"
                                 z3="-0.651767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H19ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.60489999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19ClN2O/c1-8-7-9(2)11(4)12(10(8)3)16-13(17)15-6-5-14/h7,15-16H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,17,16,10,8,9,6,7,5,15,1,4,3,2/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s2s3s4;s4;s1s16;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.168810 0.000000 5.219150 2.362476 0.000000 3.233281 2.342481 2.344769 0.000000 6.577934 2.942863 1.438880 3.719271 0.000000 7.046241 3.221575 2.480732 4.457385 1.423968 0.000000 7.635103 4.022803 2.449026 4.677522 1.427347 2.499291 0.000000 8.467269 4.419826 3.767167 5.844190 2.442763 1.424979 2.861076 0.000000 8.956632 5.049698 3.749500 6.018473 2.451628 2.875721 1.421598 2.481928 0.000000 9.291612 5.176379 4.226487 6.473490 2.788119 2.450256 2.440560 1.413809 1.415295 0.000000 6.321488 3.037292 2.926762 4.225841 2.558535 1.515252 3.884052 2.558717 4.390219 3.846974 0.000000 7.562643 4.539056 2.843577 4.642481 2.549739 3.877775 1.521126 4.381438 2.568779 3.851181 5.104708 0.000000 9.289721 5.319045 5.046267 6.914354 3.852598 2.566020 4.380521 1.520108 3.857663 2.534604 2.991519 5.901025 0.000000 10.184975 6.362787 5.020980 7.214800 3.865478 4.396011 2.572289 3.857975 1.521054 2.536298 5.910338 3.020605 5.064853 0.000000 4.476202 1.267464 1.404096 1.403536 2.520050 3.183287 3.593287 4.529528 4.835310 5.177582 3.135127 3.891780 5.618166 6.117891 0.000000 2.819974 2.834705 3.713868 1.461454 4.995330 5.572470 5.979357 6.941997 7.280470 7.660193 5.116488 5.930023 7.876148 8.478719 2.488908 0.000000 1.904714 3.773228 4.620192 2.499279 5.873004 6.201610 7.025327 7.595586 8.282714 8.496923 5.404597 7.132831 8.336964 9.581385 3.488584 1.529600 0.000000 10.370299 6.177444 5.323819 7.563518 3.885448 3.438605 3.430874 2.166141 2.167542 1.097348 4.721722 4.731886 2.712392 2.713891 6.253443 8.728556 9.553671 0.000000 5.356548 3.020140 2.587072 3.568222 2.722274 2.170741 4.117167 3.415298 4.877119 4.571145 1.104846 5.115702 3.986121 6.374978 2.761221 4.506820 4.653708 5.518916 0.000000 6.260463 2.491744 3.259683 4.121768 3.057796 2.168964 4.371700 3.118443 4.914117 4.381793 1.106078 5.515328 3.419934 6.414377 3.011207 4.747249 5.047756 5.225689 1.773725 0.000000 7.034876 4.086097 3.947811 5.239214 3.437965 2.177773 4.640551 2.710530 4.899884 4.094113 1.102619 5.962847 2.597793 6.384226 4.219679 6.079813 6.192259 4.791155 1.788587 1.792507 0.000000 8.598406 5.416795 3.914675 5.652794 3.458603 4.666936 2.181583 4.908235 2.693286 4.091835 6.003493 1.101131 6.395565 2.559973 4.891829 6.876276 8.143678 4.786170 6.120575 6.385225 6.812645 0.000000 6.968747 3.959012 2.627861 3.961427 2.765655 4.146671 2.177978 4.864699 3.376201 4.536070 5.185314 1.105576 6.358865 3.926641 3.332966 5.123084 6.439104 5.471171 5.128935 5.407961 6.161869 1.782015 0.000000 7.327564 5.086375 3.037301 4.718103 3.001063 4.327755 2.197346 4.921318 3.218530 4.455054 5.439348 1.110517 6.421032 3.599506 4.208821 6.083178 7.181778 5.330104 5.260248 5.987749 6.251233 1.773044 1.785573 0.000000 5.085147 3.227283 1.022500 2.474076 2.102532 3.284183 2.684268 4.477324 4.056342 4.751247 3.779234 2.621061 5.814241 5.146975 2.079148 3.928225 4.836166 5.830665 3.277128 4.221634 4.724494 3.716019 2.446451 2.462078 0.000000 9.204350 5.774248 5.325275 7.129246 4.260786 2.930948 4.915609 2.189209 4.497292 3.246742 3.016082 6.415143 1.107513 5.720080 5.941953 8.111863 8.401538 3.435099 3.852722 3.641506 2.291591 6.995288 6.915686 6.774169 6.019207 0.000000 9.170930 5.019251 5.247358 6.845137 4.204339 2.868059 4.905895 2.184954 4.542520 3.305206 2.919538 6.392688 1.105908 5.795799 5.544935 7.632158 8.038958 3.535109 4.002355 2.993149 2.535755 6.926784 6.684105 6.998720 6.129700 1.777594 0.000000 10.354935 6.232852 5.916713 7.883485 4.614242 3.475871 4.861168 2.172930 4.032404 2.617847 4.080616 6.358498 1.103383 4.975920 6.554947 8.866160 9.393522 2.327405 5.067574 4.466900 3.686587 6.688129 6.906709 6.921164 6.640748 1.783093 1.785940 0.000000 10.390170 6.396673 5.288615 7.303964 4.263917 4.932674 2.930235 4.505822 2.190588 3.256332 6.430927 3.033939 5.732646 1.107405 6.233901 8.475965 9.696451 3.448819 6.903230 6.783159 7.014905 2.305145 3.734687 3.794017 5.423757 6.502712 6.320450 5.648360 0.000000 10.231824 6.887889 5.234945 7.405345 4.239546 4.927812 2.897681 4.539588 2.191126 3.301887 6.409095 2.980511 5.786348 1.106451 6.450501 8.741036 9.827246 3.523773 6.720347 7.022697 6.886343 2.452852 4.011553 3.235629 5.148111 6.294999 6.599791 5.748883 1.779972 0.000000 11.091612 7.116209 5.895401 8.139216 4.622431 4.871526 3.477418 4.027630 2.171278 2.614410 6.357705 4.108341 4.970413 1.103294 6.973776 9.388279 10.440066 2.323039 6.938387 6.871968 6.675433 3.652015 5.001321 4.655866 6.097639 5.632191 5.753356 4.645546 1.780881 1.783213 0.000000 2.895013 3.247088 2.528951 1.021890 3.962810 4.787912 4.836069 6.176068 6.212002 6.746990 4.599806 4.669386 7.290402 7.354199 2.118043 2.133211 2.823299 7.843733 3.784123 4.710465 5.546123 5.706732 4.100517 4.501334 2.273472 7.398835 7.346584 8.259300 7.521579 7.396884 8.305820 0.000000 2.996497 3.684512 4.371816 2.120087 5.697393 6.444001 6.507577 7.794272 7.857075 8.386511 6.129249 6.208769 8.819374 8.934303 3.269766 1.106142 2.168947 9.459228 5.515124 5.786770 7.122049 7.081147 5.301994 6.312528 4.401031 9.095389 8.609991 9.777111 8.838503 9.132454 9.901910 2.534934 0.000000 3.801494 2.325694 3.887779 2.068564 4.967707 5.417483 5.957078 6.703302 7.159822 7.446211 4.961830 6.037041 7.558545 8.371215 2.505077 1.107034 2.150413 8.472104 4.568975 4.382363 5.931014 6.919942 5.196926 6.382151 4.331890 7.900870 7.191700 8.514833 8.298898 8.766161 9.228200 2.985922 1.794531 0.000000 2.436323 3.562201 4.457355 2.757956 5.563327 5.655324 6.841679 7.018021 8.002644 8.046358 4.660298 7.176769 7.610471 9.387782 3.396205 2.198602 1.099328 9.070721 3.913103 4.301634 5.335392 8.220269 6.604253 7.253274 4.817108 7.596156 7.277030 8.690397 9.596851 9.681910 10.169974 3.114044 3.102561 2.546355 0.000000 2.433587 4.498494 5.628247 3.456518 6.851660 7.141507 7.989742 8.507344 9.234155 9.428403 6.296327 8.069695 9.185267 10.522377 4.408761 2.196680 1.100264 10.470332 5.616618 5.814964 7.050757 9.045238 7.306773 8.166405 5.871712 9.276747 8.795471 10.235754 10.577670 10.807205 11.378310 3.836223 2.511125 2.530764 1.817790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H19ClN2O</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="-5.29185"
                                 y3="-0.115931"
                                 z3="-1.094349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.950141"
                                 y3="0.484582"
                                 z3="1.645277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.158034"
                                 y3="-0.608266"
                                 z3="-0.293677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.428462"
                                 y3="-0.716712"
                                 z3="0.281943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.225097"
                                 y3="-0.22123"
                                 z3="-0.206915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.584022"
                                 y3="1.156616"
                                 z3="-0.226869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.196797"
                                 y3="-1.265128"
                                 z3="-0.148667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.966542"
                                 y3="1.490439"
                                 z3="-0.138737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.574154"
                                 y3="-0.91575"
                                 z3="-0.106658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.927435"
                                 y3="0.454613"
                                 z3="-0.087713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.527921"
                                 y3="2.236466"
                                 z3="-0.347554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.742167"
                                 y3="-2.716396"
                                 z3="-0.117744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.426722"
                                 y3="2.939077"
                                 z3="-0.118458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.668588"
                                 y3="-1.97074"
                                 z3="-0.053641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.156779"
                                 y3="-0.225696"
                                 z3="0.616068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.584141"
                                 y3="-0.426557"
                                 z3="1.128149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.547311"
                                 y3="0.588832"
                                 z3="0.510925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.989848"
                                 y3="0.723997"
                                 z3="-0.034014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.325827"
                                 y3="1.887061"
                                 z3="-0.955595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.122666"
                                 y3="2.499999"
                                 z3="0.647296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.932596"
                                 y3="3.150103"
                                 z3="-0.813683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.552636"
                                 y3="-3.388202"
                                 z3="0.205221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.894864"
                                 y3="-2.852116"
                                 z3="0.579361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.411426"
                                 y3="-3.075468"
                                 z3="-1.115204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.371944"
                                 y3="-1.389524"
                                 z3="-0.917685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.188936"
                                 y3="3.461151"
                                 z3="-1.065814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.939703"
                                 y3="3.510498"
                                 z3="0.693529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.518181"
                                 y3="3.002194"
                                 z3="0.030493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.608723"
                                 y3="-2.583134"
                                 z3="0.867085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.614819"
                                 y3="-2.668275"
                                 z3="-0.910839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.665493"
                                 y3="-1.498327"
                                 z3="-0.069914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.61159"
                                 y3="-1.112389"
                                 z3="-0.642266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.129703"
                                 y3="-1.357125"
                                 z3="1.373008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.185468"
                                 y3="0.001435"
                                 z3="2.068046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.042696"
                                 y3="1.518364"
                                 z3="0.211164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.411899"
                                 y3="0.791498"
                                 z3="1.160536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H19ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.60489999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19ClN2O/c1-8-7-9(2)11(4)12(10(8)3)16-13(17)15-6-5-14/h7,15-16H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,17,16,10,8,9,6,7,5,15,1,4,3,2/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s2s3s4;s4;s1s16;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7965437 0.1775774 0.1568906</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= 10440 NPrTT= 51773 LenC2= 9183 LenP2D= 29287.</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= 216 RedAO= T EigKep= 3.19D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 205 205 206 206 206 MxSgAt= 36 MxSgA2= 36.</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">-1150.22027185663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13273842366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087533432965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.45211168874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319373265072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.45800382103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005892132293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.57052661490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112522793868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61144509827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040918483368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61211176982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000666671558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61231547535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203705531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232585706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010381702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232901710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003160042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232863122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000385877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232940707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000775846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232947838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232952149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232952445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232952458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.61232952461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1150.61232952</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.145791289725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.286804276239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697354283033e+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=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</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=  23436 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523516 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=279754430.</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= 23436 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.20D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 8.38D+01 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.77D-01 3.85D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.80D-05 6.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 7.08D-09 8.13D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.71D-13 6.41D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 7.47D-16 3.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 499 with 111 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 171.86 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">224.684 1.816 175.072 2.166 6.682 115.821</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">346.548 11.163 312.125 13.774 29.591 213.863</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">PT2399.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T11:10:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.69288 -18.72642 -14.02766 -14.02506 -10.02589 -9.96381 -9.94925 -9.93549 -9.90618 -9.90418 -9.90287 -9.90193 -9.89439 -9.88827 -9.88771 -9.88392 -9.87497 -9.17157 -6.99700 -6.98406 -6.98354 -0.95619 -0.85844 -0.84165 -0.77441 -0.76603 -0.71759 -0.69398 -0.67094 -0.65421 -0.63729 -0.60678 -0.58174 -0.57187 -0.54973 -0.52529 -0.52081 -0.48568 -0.46194 -0.43622 -0.43442 -0.41278 -0.40473 -0.40237 -0.38422 -0.37347 -0.36976 -0.36361 -0.36101 -0.35697 -0.35331 -0.34994 -0.34294 -0.34196 -0.33597 -0.33075 -0.32650 -0.31973 -0.29239 -0.28590 -0.28506 -0.26398 -0.25910 -0.23845 -0.21927 -0.21039 -0.19334 -0.18986</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.03629 -0.02807 -0.02050 0.00844 0.03866 0.07957 0.09078 0.09346 0.09827 0.10018 0.10280 0.10700 0.11678 0.12384 0.13171 0.13835 0.14339 0.14761 0.15186 0.15563 0.16107 0.16612 0.16953 0.17574 0.18089 0.18261 0.18820 0.19487 0.19745 0.20974 0.21533 0.22444 0.23339 0.24314 0.24876 0.25689 0.26264 0.27764 0.28060 0.28502 0.29161 0.29619 0.30078 0.30283 0.31542 0.31817 0.32413 0.32912 0.34089 0.34448 0.36125 0.37401 0.38114 0.38226 0.40132 0.40516 0.40962 0.41788 0.42486 0.42987 0.43950 0.44915 0.45827 0.46830 0.46936 0.47583 0.48464 0.50295 0.51281 0.51672 0.52611 0.55384 0.58698 0.59707 0.61021 0.61427 0.62304 0.65332 0.66365 0.66969 0.70218 0.72555 0.72688 0.74696 0.75637 0.78676 0.79454 0.80469 0.82938 0.83951 0.85252 0.87239 0.87386 0.89609 0.91888 0.93593 0.94822 0.95190 0.99082 0.99151 1.01096 1.02762 1.04566 1.07335 1.07921 1.08834 1.09947 1.10537 1.11198 1.12018 1.14299 1.14702 1.15265 1.16911 1.17635 1.20243 1.21112 1.22988 1.25269 1.26693 1.31606 1.36540 1.38556 1.40152 1.42490 1.49896 1.71582 5.89678 5.90737 5.91981 8.63488 22.32346 22.41581 22.47707 22.58257 22.59347 22.61657 22.62877 22.63926 22.65990 22.66040 22.71879 22.73451 22.85073 31.47799 31.52030 41.56871 217.50552</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.086340 -0.282307 -0.519947 -0.401681 0.206021 0.174382 0.140325 0.398436 0.395068 -0.720977 -0.834475 -0.866838 -0.848397 -0.850167 0.262181 -0.329575 -0.551237 0.231613 0.224401 0.277116 0.224140 0.252608 0.246954 0.225919 0.295882 0.226733 0.235297 0.230228 0.229519 0.226947 0.234119 0.297018 0.242878 0.266946 0.281434 0.265776</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.086340 -0.282307 -0.224065 -0.104663 0.206021 0.174382 0.140325 0.398436 0.395068 -0.489364 -0.108819 -0.141357 -0.156139 -0.159582 0.262181 0.180248 -0.004027</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">4.55651641e-02 -5.96981783e-01 -4.30253656e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.24683701e+02 1.81619537e+00 1.75071619e+02 2.16580985e+00 6.68235190e+00 1.15820516e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.0584 -0.0012 0.0010 0.0012 5.1114 10.8513 14.7666 35.7559 57.6919</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">12.3845 35.7421 57.6812 64.6355 79.4283 101.0751 108.6917 122.6106 149.6349 167.0609 170.9567 180.1755 197.0545 235.1272 241.4246 295.7111 312.2129 322.8122 339.2487 346.3800 354.1809 374.6691 423.2284 437.8879 473.1823 502.8819 541.2771 548.3570 584.5180 589.0886 592.1791 643.9850 683.7804 694.6176 717.8306 760.8757 825.2941 859.0944 878.0720 912.3265 956.9023 984.4317 994.6024 1018.0284 1023.4569 1029.3842 1034.7421 1048.1851 1051.7505 1057.4143 1083.7868 1092.3647 1146.3370 1177.3416 1210.8330 1236.1668 1239.9350 1249.4099 1299.4674 1323.7890 1360.3609 1369.4161 1392.1126 1394.5479 1401.2685 1402.4971 1409.9967 1433.7883 1439.7334 1441.8168 1456.6332 1464.6023 1466.5607 1469.0580 1476.4170 1484.0380 1485.4466 1489.0063 1492.9845 1509.5920 1588.1315 1619.9623 1642.3156 2953.1713 2969.0252 2970.3565 2981.5623 2995.2883 3037.2219 3043.4807 3046.4435 3053.3602 3061.6839 3064.4967 3080.0263 3080.5318 3089.5923 3100.7630 3113.7865 3152.7259 3517.5029 3543.4753</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">6.5100 5.5285 6.2083 3.3564 4.7329 1.4434 3.0538 1.8280 2.2524 1.1097 1.4004 1.4119 1.6793 4.1014 3.9546 2.6824 3.0626 2.7797 2.7711 3.1765 2.6272 2.8948 1.4119 4.8359 2.3832 4.4050 2.5368 1.6335 3.3176 4.0422 2.9545 4.2857 4.4080 5.4116 4.9081 3.3253 2.8286 2.2512 1.3210 2.5470 2.1460 2.5475 1.3301 1.5196 1.4222 1.4898 1.7418 2.1237 1.6429 1.7120 2.7208 2.7920 1.8271 1.8786 1.5855 2.2262 2.1546 1.3749 1.1811 5.1444 3.9788 1.4400 1.2298 1.2949 1.2367 1.2629 2.7930 1.3804 1.1151 1.3952 1.1274 1.1690 1.1069 1.2242 1.0925 1.6587 1.1203 1.0742 1.1438 2.2278 5.9014 6.7576 5.2261 1.0470 1.0382 1.0382 1.0368 1.0594 1.0886 1.0971 1.0960 1.0915 1.0967 1.0673 1.0979 1.0989 1.0984 1.0951 1.0911 1.1119 1.0758 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0006 0.0042 0.0122 0.0083 0.0176 0.0087 0.0213 0.0162 0.0297 0.0182 0.0241 0.0270 0.0384 0.1336 0.1358 0.1382 0.1759 0.1707 0.1879 0.2245 0.1942 0.2394 0.1490 0.5463 0.3144 0.6563 0.4379 0.2894 0.6678 0.8265 0.6104 1.0472 1.2143 1.5384 1.4901 1.1342 1.1351 0.9789 0.6001 1.2491 1.1577 1.4545 0.7753 0.9279 0.8777 0.9301 1.0988 1.3747 1.0707 1.1278 1.8829 1.9629 1.4146 1.5342 1.3696 2.0043 1.9517 1.2645 1.1751 5.3116 4.3382 1.5910 1.4042 1.4837 1.4307 1.4636 3.2716 1.6720 1.3618 1.7089 1.4094 1.4774 1.4027 1.5566 1.4032 2.1523 1.4565 1.4032 1.5022 2.9912 8.7696 10.4485 8.3050 5.3797 5.3919 5.3970 5.4307 5.6002 5.9167 5.9873 5.9931 5.9954 6.0569 5.9056 6.1366 6.1438 6.1777 6.2035 6.2330 6.5118 7.8421 7.9668</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.6247 1.0480 2.7051 0.6986 9.8742 0.3741 5.4658 1.3581 9.3033 0.5281 0.0933 1.1510 2.3258 5.3292 2.6252 1.3731 0.8551 2.5850 4.2237 2.1892 1.1587 27.3933 27.8282 0.2489 7.5826 2.5122 45.9418 103.4282 0.2631 15.1453 55.6099 8.7604 2.0476 2.8621 29.9865 7.7346 6.4740 17.5084 9.4987 0.8590 19.2832 5.5731 6.7569 14.5475 3.1526 14.5311 0.6331 7.5448 0.6749 0.7287 0.2177 16.9135 2.0191 17.1905 148.1336 166.2404 81.8188 1.6144 48.4638 6.6003 32.7194 2.7159 2.4625 4.6331 30.3939 0.2570 6.5593 61.6335 9.9601 58.0106 10.1129 17.5383 16.2847 4.5534 9.0527 506.0429 19.4135 38.1176 2.1527 165.6171 5.8620 13.9344 134.4689 42.9925 52.6050 28.6157 24.6420 54.8523 22.7637 18.0142 24.1175 6.4396 10.9758 21.0418 9.2754 41.6475 18.2981 16.6902 28.1077 17.9273 11.6644 28.9689</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19ClN2O/c1-8-7-9(2)11(4)12(10(8)3)16-13(17)15-6-5-14/h7,15-16H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,17,16,10,8,9,6,7,5,15,1,4,3,2/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:36ClO1NNC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s2s3s4;s4;s1s16;s10;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
