<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036930</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.4469"
                        y3="-2.4985"
                        z3="0.2477"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.7545"
                        y3="-1.3830"
                        z3="0.6059"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.0671"
                        y3="2.2926"
                        z3="-0.2720"/>
                  <atom elementType="C" id="a4" x3="0.9243" y3="1.0024" z3="0.1901"/>
                  <atom elementType="C" id="a5" x3="2.4190" y3="0.9057" z3="0.3251"/>
                  <atom elementType="C" id="a6" x3="3.0941" y3="2.2631" z3="0.5182"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5400"
                        y3="3.2815"
                        z3="-0.4713"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0455"
                        y3="3.4883"
                        z3="-0.2361"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.2785"
                        y3="2.1976"
                        z3="-0.1169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1341"
                        y3="-0.1411"
                        z3="0.3081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2547"
                        y3="-0.0691"
                        z3="0.1453"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1411"
                        y3="-1.6219"
                        z3="0.3793"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8212"
                        y3="1.1853"
                        z3="-0.1470"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4203"
                        y3="-3.0878"
                        z3="0.0196"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0716"
                        y3="-1.2065"
                        z3="0.2657"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.2021"
                        y3="1.2600"
                        z3="-0.3079"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.6612"
                        y3="-3.5271"
                        z3="-1.2337"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.9164"
                        y3="-3.3678"
                        z3="-0.1321"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4497"
                        y3="-1.1049"
                        z3="0.0993"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0155"
                        y3="0.1308"
                        z3="-0.1874"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7200"
                        y3="0.4057"
                        z3="1.2420"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8741"
                        y3="0.5566"
                        z3="-0.6037"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9233"
                        y3="2.6266"
                        z3="1.5403"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1788"
                        y3="2.1636"
                        z3="0.3935"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7135"
                        y3="2.9320"
                        z3="-1.4970"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0652"
                        y3="4.2372"
                        z3="-0.3638"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.6304"
                        y3="4.0890"
                        z3="-1.0538"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8978"
                        y3="4.0533"
                        z3="0.6926"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.2006"
                        y3="-2.1214"
                        z3="1.0189"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7403"
                        y3="-1.4309"
                        z3="1.2726"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.5001"
                        y3="-1.1633"
                        z3="-0.5360"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0576"
                        y3="-3.7128"
                        z3="0.8475"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.6633"
                        y3="-2.1904"
                        z3="0.4773"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.6691"
                        y3="2.2168"
                        z3="-0.5341"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.8706"
                        y3="-4.5775"
                        z3="-1.4636"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.9519"
                        y3="-2.9294"
                        z3="-2.1043"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5785"
                        y3="-3.4326"
                        z3="-1.1027"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.0959"
                        y3="-4.4290"
                        z3="-0.3347"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.3463"
                        y3="-2.7879"
                        z3="-0.9558"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.4559"
                        y3="-3.1068"
                        z3="0.7843"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.0891"
                        y3="0.2356"
                        z3="-0.3215"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.64829999999984</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/C17H21ClN2/c1-11(2)10-19-17-13-5-3-4-6-15(13)20-16-8-7-12(18)9-14(16)17/h7-9,11,19H,3-6,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41ClNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/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-25590.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=000036930.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036930</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">19 10 12 29 9 13 5 9 10 6 21 22 7 23 24 8 25 26 9 27 28 11 13 15 14 30 31 16 17 18 32 19 33 20 34 35 36 37 38 39 40 20 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.72 1.4198 1.4252 1.0112 1.3578 1.3455 1.5039 1.3928 1.395 1.5283 1.0869 1.0916 1.5242 1.0982 1.0964 1.527 1.0974 1.0958 1.5061 1.0963 1.0971 1.4002 1.4071 1.4055 1.535 1.0925 1.0849 1.3922 1.5297 1.5296 1.0989 1.3918 1.0861 1.3969 1.0884 1.0955 1.0953 1.0947 1.0952 1.0953 1.095 1.389 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">10 10 12 9 5 5 9 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 8 8 25 7 7 7 9 9 27 3 3 4 2 2 4 10 10 13 2 2 2 14 14 30 3 3 11 12 12 12 17 17 18 11 11 19 13 13 20 14 14 14 35 35 36 14 14 14 38 38 39 1 1 15 16 16 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">12 29 29 13 9 10 10 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 4 8 8 4 11 11 13 15 15 14 30 31 30 31 31 11 16 16 17 18 32 18 32 32 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 20 20 19 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">122.5753 119.0132 118.3891 119.1577 122.3989 120.1787 117.3508 113.1584 112.368 111.0103 100.3507 101.9692 117.0778 110.5381 110.0531 110.0026 109.0572 110.2708 106.8445 110.2608 109.6637 110.1697 109.9888 109.6255 107.0783 113.2384 109.2639 109.385 109.6202 107.8058 107.3526 123.0055 115.8278 121.1124 119.1588 120.1839 120.6558 117.9912 121.6626 120.3461 111.9819 111.9823 112.6589 104.9995 98.3835 115.7513 121.8242 120.0659 118.1099 112.0852 112.0835 107.8526 110.5817 106.8662 107.0634 120.4085 122.0932 117.4943 121.6154 119.7843 118.6003 110.6375 111.2728 111.5906 107.8003 107.2744 108.09 110.8565 111.1971 110.8103 108.034 107.7603 108.0481 120.3033 120.162 119.5347 119.9852 119.1136 120.9012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">12 12 29 29 10 10 10 29 29 29 13 13 9 9 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 2 2 4 4 10 10 15 15 10 10 13 13 2 2 2 30 30 30 31 31 31 3 3 11 11 12 12 12 18 18 18 32 32 32 12 12 12 17 17 17 32 32 32 11 11 33 33 13 13 34 34 1 1 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">10 10 10 10 12 12 12 12 12 12 9 9 13 13 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">4 11 4 11 14 30 31 14 30 31 4 8 11 16 6 21 22 6 21 22 3 8 3 8 2 11 2 11 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 3 4 3 4 3 4 13 15 13 15 3 16 3 16 19 33 19 33 17 18 32 17 18 32 17 18 32 20 34 20 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 20 1 20 19 41 19 41 16 41 16 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-20.4522 159.9958 157.8002 -21.7517 -148.1979 94.1614 -38.3885 33.5393 -84.1014 143.3487 -1.087 -178.4291 0.2461 -179.7257 17.5314 130.3206 -96.4167 -165.6283 -52.8392 80.4236 178.4374 -4.357 1.5125 178.7181 2.3331 -178.1171 179.3296 -1.1206 -45.7752 74.7507 -167.7877 -165.701 -45.1751 72.2866 73.5196 -165.9545 -48.4928 61.8773 -59.3779 -176.991 -59.2415 179.5032 61.8901 -176.268 62.4767 -55.1364 -48.12 -170.6115 72.1369 72.9413 -49.5501 -166.8018 -169.5757 67.9329 -49.3188 -162.7557 19.8477 -40.4625 142.1409 76.0927 -101.304 179.9086 -0.1562 0.3634 -179.7014 0.0983 -179.9294 -179.8378 0.1345 179.9687 -0.7711 -0.0976 179.1626 58.7985 -176.169 -58.5652 -179.4619 -54.4294 63.1744 -59.8491 65.1834 -177.2128 179.8942 -0.0551 -0.0786 179.9721 -179.5191 60.6672 -60.1589 54.6244 -65.1893 173.9846 -61.567 178.6193 57.7932 176.924 -62.8717 57.3195 -57.2186 62.9857 -176.8231 58.8502 179.0545 -60.7543 -179.9818 0.0005 0.7247 -179.293 -0.0165 -179.9745 179.9334 -0.0246 -179.9615 -0.0042 0.0562 -179.9865</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69117 LenC2= 12311 LenP2D= 39256.</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= 250 RedAO= T EigKep= 4.15D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 14 out of a maximum of 246</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="117">0.00144 0.00274 0.00370 0.00416 0.00513 0.00726 0.00861 0.01038 0.01423 0.01659 0.01801 0.01902 0.02003 0.02089 0.02117 0.02142 0.02158 0.02182 0.02189 0.02214 0.02226 0.02313 0.02818 0.03212 0.03605 0.04041 0.04463 0.04561 0.04820 0.04992 0.05163 0.05318 0.05431 0.05464 0.05577 0.05588 0.05734 0.05771 0.06083 0.07203 0.07875 0.07913 0.09103 0.09443 0.09526 0.09853 0.11676 0.12137 0.13000 0.15565 0.15746 0.15954 0.16000 0.16003 0.16011 0.16013 0.16048 0.16085 0.16162 0.16883 0.17281 0.18535 0.19346 0.21227 0.22418 0.22773 0.23889 0.24307 0.24766 0.24838 0.24999 0.25073 0.26601 0.27929 0.28910 0.28965 0.29344 0.29640 0.29822 0.30821 0.31348 0.31726 0.33850 0.33919 0.33971 0.34054 0.34094 0.34102 0.34162 0.34193 0.34210 0.34218 0.34234 0.34339 0.34364 0.34499 0.34595 0.34997 0.35146 0.35174 0.35277 0.35519 0.38124 0.40224 0.41380 0.42171 0.43401 0.44128 0.45312 0.45712 0.46193 0.46936 0.47511 0.51837 0.52527 0.54519 0.93780</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.80643898D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00237589 0.00000327 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000218 0.00000050 0.00000050</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="238">3.45659 2.64757 2.79395 1.92981 2.56045 2.61158 2.88767 2.72025 2.68590 2.91706 2.09262 2.09676 2.91494 2.09469 2.09108 2.91399 2.09531 2.09002 2.88278 2.08943 2.09481 2.75040 2.73218 2.70811 2.93477 2.09734 2.08690 2.70808 2.92197 2.92213 2.10355 2.63146 2.06867 2.63825 2.06743 2.08843 2.09178 2.08840 2.08790 2.09199 2.09007 2.68828 2.06636 2.21096 2.02495 1.98896 2.05826 2.09721 2.11484 2.06730 1.97153 1.89581 1.93408 1.92892 1.87760 1.85237 1.91233 1.92300 1.91034 1.90952 1.93768 1.87067 1.91301 1.90365 1.93960 1.92537 1.91589 1.86592 1.99791 1.94783 1.91487 1.88259 1.87035 1.84229 2.16659 1.99179 2.12371 2.14028 2.07233 2.06999 2.05587 2.15456 2.07267 1.94732 1.94192 1.89835 1.90029 1.89592 1.87824 2.14677 2.05473 2.08163 1.94994 1.91731 1.87793 1.94049 1.89526 1.88036 2.08754 2.12402 2.07142 2.11853 2.04628 2.11838 1.93749 1.92676 1.95343 1.88069 1.88447 1.87831 1.93373 1.93288 1.94790 1.87752 1.88476 1.88456 2.07825 2.06467 2.14013 2.06517 2.11913 2.09884 -0.76981 2.40921 2.75609 -0.34807 -2.24893 1.90813 -0.15785 0.51507 -1.61105 2.60616 -0.00754 -3.09933 -0.03647 3.11649 0.29361 2.44016 -1.81464 -2.75257 -0.60603 1.42237 -2.99873 0.08946 0.05003 3.13821 -0.10394 3.00028 3.13147 -0.04750 -0.89727 1.20449 -3.02585 -3.02531 -0.92355 1.12930 1.24281 -2.93861 -0.88576 1.13031 -0.97930 -3.03210 -0.97963 -3.08925 1.14114 -3.04076 1.13282 -0.91998 -0.74773 -2.89222 1.35534 1.34868 -0.79581 -2.83144 -2.88270 1.25599 -0.77963 -3.04185 0.14817 -0.86249 2.32753 1.11375 -1.97941 3.11344 -0.04237 0.00774 3.13512 0.03616 -3.11697 -3.09190 0.03815 3.11802 -0.04590 -0.03791 3.08135 1.17640 -2.94475 -0.90234 -2.95678 -0.79475 1.24765 -0.91611 1.24592 -2.99486 3.11696 -0.02263 -0.01370 3.12990 -3.03378 1.16501 -0.92678 1.10048 -0.98392 -3.07572 -0.96533 -3.04973 1.14166 3.13248 -1.06871 1.03147 -0.98317 1.09882 -3.08418 1.09160 -3.10959 -1.00941 3.13765 0.01321 0.01771 -3.10672 -0.01127 3.14094 3.12823 -0.00274 -3.11276 0.01834 0.01180 -3.14028</array>
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                     </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">0.000133 0.000023 0.009454 0.002376</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.938379e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">19 10 12 29 9 13 5 9 10 6 21 22 7 23 24 8 25 26 9 27 28 11 13 15 14 30 31 16 17 18 32 19 33 20 34 35 36 37 38 39 40 20 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8291 1.401 1.4785 1.0212 1.3549 1.382 1.5281 1.4395 1.4213 1.5436 1.1074 1.1096 1.5425 1.1085 1.1066 1.542 1.1088 1.106 1.5255 1.1057 1.1085 1.4554 1.4458 1.4331 1.553 1.1099 1.1043 1.4331 1.5462 1.5463 1.1131 1.3925 1.0947 1.3961 1.094 1.1052 1.1069 1.1051 1.1049 1.107 1.106 1.4226 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">10 10 12 9 5 5 9 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 8 8 25 7 7 7 9 9 27 3 3 4 2 2 4 10 10 13 2 2 2 14 14 30 3 3 11 12 12 12 17 17 18 11 11 19 13 13 20 14 14 14 35 35 36 14 14 14 38 38 39 1 1 15 16 16 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">12 29 29 13 9 10 10 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 4 8 8 4 11 11 13 15 15 14 30 31 30 31 31 11 16 16 17 18 32 18 32 32 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 20 20 19 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">126.6786 116.0213 113.959 117.9293 120.1613 121.1716 118.4476 112.9601 108.6221 110.8144 110.5187 107.5785 106.1332 109.5685 110.18 109.4544 109.4076 111.0207 107.1818 109.6071 109.0711 111.1309 110.3157 109.7724 106.9094 114.4717 111.6026 109.7139 107.8647 107.1633 105.5552 124.1365 114.121 121.6794 122.6289 118.7356 118.6018 117.7928 123.4472 118.7551 111.5733 111.2637 108.7676 108.8784 108.6283 107.615 123.0006 117.7273 119.2689 111.7233 109.8538 107.5972 111.1816 108.5906 107.7367 119.6071 121.6975 118.6834 121.3827 117.2431 121.3741 111.0101 110.3951 111.9236 107.7556 107.972 107.6191 110.7948 110.7458 111.6063 107.5742 107.9886 107.9774 119.0752 118.297 122.6207 118.3255 121.417 120.2547</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">12 12 29 29 10 10 10 29 29 29 13 13 9 9 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 2 2 4 4 10 10 15 15 10 10 13 13 2 2 2 30 30 30 31 31 31 3 3 11 11 12 12 12 18 18 18 32 32 32 12 12 12 17 17 17 32 32 32 11 11 33 33 13 13 34 34 1 1 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">10 10 10 10 12 12 12 12 12 12 9 9 13 13 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">4 11 4 11 14 30 31 14 30 31 4 8 11 16 6 21 22 6 21 22 3 8 3 8 2 11 2 11 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 3 4 3 4 3 4 13 15 13 15 3 16 3 16 19 33 19 33 17 18 32 17 18 32 17 18 32 20 34 20 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 20 1 20 19 41 19 41 16 41 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-44.1066 138.0376 157.9126 -19.9432 -128.8543 109.328 -9.044 29.5116 -92.3061 149.3218 -0.4318 -177.5787 -2.0898 178.5618 16.8228 139.8106 -103.971 -157.7105 -34.7227 81.4957 -171.8144 5.1255 2.8663 179.8062 -5.9552 171.9033 179.4202 -2.7213 -51.4098 69.012 -173.3682 -173.3375 -52.9156 64.7041 71.208 -168.3701 -50.7503 64.7619 -56.11 -173.7265 -56.1289 -177.0009 65.3827 -174.2225 64.9055 -52.7109 -42.8419 -165.7118 77.6552 77.2736 -45.5964 -162.2294 -165.1668 71.9632 -44.6698 -174.2854 8.4895 -49.4172 133.3577 63.8132 -113.4119 178.3869 -2.4275 0.4437 179.6293 2.0719 -178.5893 -177.1529 2.1859 178.6495 -2.6299 -2.1724 176.5483 67.403 -168.7215 -51.7004 -169.4112 -45.5358 71.4853 -52.4894 71.386 -171.5929 178.5888 -1.2965 -0.7848 179.33 -173.8226 66.7502 -53.1008 63.0527 -56.3745 -176.2255 -55.3093 -174.7366 65.4124 179.4779 -61.2327 59.0988 -56.3314 62.958 -176.7106 62.5441 -178.1665 -57.835 179.7741 0.7571 1.0149 -178.0021 -0.6459 179.9627 179.2346 -0.1567 -178.348 1.0506 0.6763</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.4469"
                                 y3="-2.4985"
                                 z3="0.2477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.7545"
                                 y3="-1.3830"
                                 z3="0.6059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.0671"
                                 y3="2.2926"
                                 z3="-0.2720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.9243" y3="1.0024" z3="0.1901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.4190" y3="0.9057" z3="0.3251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.0941" y3="2.2631" z3="0.5182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.5400"
                                 y3="3.2815"
                                 z3="-0.4713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0455"
                                 y3="3.4883"
                                 z3="-0.2361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.2785"
                                 y3="2.1976"
                                 z3="-0.1169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1341"
                                 y3="-0.1411"
                                 z3="0.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2547"
                                 y3="-0.0691"
                                 z3="0.1453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1411"
                                 y3="-1.6219"
                                 z3="0.3793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.8212"
                                 y3="1.1853"
                                 z3="-0.1470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.4203"
                                 y3="-3.0878"
                                 z3="0.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0716"
                                 y3="-1.2065"
                                 z3="0.2657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.2021"
                                 y3="1.2600"
                                 z3="-0.3079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.6612"
                                 y3="-3.5271"
                                 z3="-1.2337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.9164"
                                 y3="-3.3678"
                                 z3="-0.1321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.4497"
                                 y3="-1.1049"
                                 z3="0.0993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.0155"
                                 y3="0.1308"
                                 z3="-0.1874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7200"
                                 y3="0.4057"
                                 z3="1.2420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.8741"
                                 y3="0.5566"
                                 z3="-0.6037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.9233"
                                 y3="2.6266"
                                 z3="1.5403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.1788"
                                 y3="2.1636"
                                 z3="0.3935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7135"
                                 y3="2.9320"
                                 z3="-1.4970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0652"
                                 y3="4.2372"
                                 z3="-0.3638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.6304"
                                 y3="4.0890"
                                 z3="-1.0538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.8978"
                                 y3="4.0533"
                                 z3="0.6926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.2006"
                                 y3="-2.1214"
                                 z3="1.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.7403"
                                 y3="-1.4309"
                                 z3="1.2726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.5001"
                                 y3="-1.1633"
                                 z3="-0.5360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.0576"
                                 y3="-3.7128"
                                 z3="0.8475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.6633"
                                 y3="-2.1904"
                                 z3="0.4773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.6691"
                                 y3="2.2168"
                                 z3="-0.5341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.8706"
                                 y3="-4.5775"
                                 z3="-1.4636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.9519"
                                 y3="-2.9294"
                                 z3="-2.1043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5785"
                                 y3="-3.4326"
                                 z3="-1.1027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.0959"
                                 y3="-4.4290"
                                 z3="-0.3347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.3463"
                                 y3="-2.7879"
                                 z3="-0.9558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.4559"
                                 y3="-3.1068"
                                 z3="0.7843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.0891"
                                 y3="0.2356"
                                 z3="-0.3215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.64829999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21ClN2/c1-11(2)10-19-17-13-5-3-4-6-15(13)20-16-8-7-12(18)9-14(16)17/h7-9,11,19H,3-6,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41ClNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.331717 0.000000 5.886236 4.195113 0.000000 6.411662 2.427314 2.417401 0.000000 7.663886 2.843863 3.799067 1.503896 0.000000 8.922594 4.333066 4.235667 2.530819 1.528261 0.000000 9.096270 5.109396 3.745506 2.870929 2.508649 1.524230 0.000000 8.138937 4.952091 2.427770 2.525081 2.978468 2.503367 1.526963 0.000000 6.672008 3.683709 1.357837 1.392771 2.538919 2.887083 2.532750 1.506122 0.000000 5.152334 1.419823 2.775301 1.394967 2.513334 3.819152 4.255586 3.781448 2.381385 0.000000 4.012806 2.444457 2.405610 2.428613 3.805080 4.948765 5.099653 4.253408 2.749069 1.400162 0.000000 6.647367 1.425160 5.102945 2.898853 2.543409 4.002590 4.992592 5.262433 4.278326 2.495173 3.741310 0.000000 4.540977 3.714465 1.345513 2.772158 4.275553 5.075856 4.849669 3.678276 2.331179 2.406169 1.407082 4.884382 0.000000 6.896212 2.454584 6.418387 4.358534 4.005168 5.416155 6.389311 6.723135 5.704506 3.740720 4.757518 1.534992 6.023077 0.000000 2.704004 2.851969 3.679924 3.722952 4.962903 6.227868 6.477049 5.657673 4.154185 2.449895 1.405525 4.234655 2.440026 4.876169 0.000000 3.998067 4.845117 2.371872 4.164317 5.667714 6.428902 6.089735 4.797143 3.609730 3.670527 2.400888 6.109614 1.392248 7.114914 2.773206 0.000000 6.368787 2.967052 6.499030 4.804852 4.759604 6.216814 6.907284 7.112674 5.994272 4.021713 4.728835 2.542019 5.959425 1.529699 4.644048 6.886590 0.000000 8.416930 3.805481 7.542876 5.306140 4.551268 5.727661 6.798730 7.433639 6.648927 4.991108 6.139922 2.541926 7.324684 1.529617 6.378527 8.492378 2.514921 0.000000 1.720044 4.243734 4.166252 4.856010 6.207668 7.371582 7.445978 6.435589 4.985251 3.717006 2.427555 5.621631 2.820938 6.196382 1.391823 2.412441 5.810787 7.709325 0.000000 2.699747 5.066934 3.656993 5.030290 6.501224 7.455936 7.278880 6.073623 4.766033 4.187915 2.787950 6.426261 2.434862 7.198733 2.402586 1.396865 6.833732 8.669389 1.388986 0.000000 7.796632 2.732629 4.493853 2.164967 1.086879 2.028244 3.352316 3.806725 3.319403 2.803219 4.150473 2.278275 4.812442 3.713304 5.148959 6.180881 4.766242 4.190325 6.453904 6.890988 0.000000 7.978443 3.117352 4.319349 2.151877 1.091630 2.054070 2.748496 3.474733 3.109179 2.970819 4.242581 2.499888 4.759168 3.725062 5.322060 6.123926 4.306348 4.087751 6.576111 6.915287 1.858259 0.000000 9.069582 4.653352 4.395370 2.908104 2.166224 1.098177 2.149965 2.724749 3.150448 4.118023 5.164156 4.473199 5.237806 5.934636 6.423884 6.542474 6.867022 6.302063 7.524341 7.573699 2.250047 2.980613 0.000000 9.806076 4.934503 5.289518 3.461434 2.164229 1.096369 2.164081 3.459595 3.933701 4.656021 5.879581 4.299120 6.103213 5.550615 7.102211 7.469012 6.431964 5.562508 8.304436 8.462640 2.436855 2.297629 1.762328 0.000000 9.154542 5.184505 4.025220 3.125844 2.740925 2.157154 1.097412 2.163692 2.893656 4.399504 5.239309 4.958442 5.043507 6.214824 6.567456 6.261299 6.549552 6.557240 7.538552 7.405485 3.726172 2.542893 3.059816 2.512276 0.000000 10.108177 6.153560 4.567910 3.918442 3.462810 2.162367 1.095789 2.157857 3.462171 5.311526 6.120861 5.977894 5.765241 7.363322 7.511115 6.938724 7.938029 7.655994 8.437797 8.187182 4.168711 3.693357 2.497952 2.472534 1.763911 0.000000 8.418315 5.719509 2.592252 3.340773 3.903057 3.445999 2.153586 1.096258 2.139862 4.471558 4.720301 6.078682 3.906930 7.474115 6.089680 4.821583 7.687645 8.200682 6.704734 6.164607 4.817035 4.208875 3.758372 4.288704 2.423712 2.535018 0.000000 8.466985 5.438879 2.809155 3.092119 3.515180 2.838832 2.155727 1.097052 2.117179 4.280662 4.682625 5.818234 4.040212 7.332547 6.055169 5.060900 7.858491 8.053869 6.771986 6.348301 4.114273 4.220553 2.618534 3.798077 3.057520 2.418145 1.767114 0.000000 4.726120 1.011241 4.770417 3.311914 3.816542 5.277015 6.073287 5.810130 4.466528 2.105053 2.663271 2.103361 4.047377 2.619083 2.562664 4.977211 3.030438 4.084787 3.899183 4.929814 3.575386 4.117295 5.498041 5.880342 6.179100 7.109823 6.561241 6.222498 0.000000 7.337986 2.095277 5.544956 3.223447 2.541789 3.786810 5.028720 5.417292 4.599694 3.063678 4.368676 1.092477 5.446747 2.101839 4.921238 6.712007 3.440938 2.666079 6.308646 7.085996 1.836967 2.736523 4.070437 3.970205 5.167814 5.908530 6.350835 5.814435 2.644093 0.000000 7.117426 2.097456 4.973717 2.775000 2.242506 3.633785 4.445450 4.882948 4.050531 2.712076 3.969882 1.084882 4.933647 2.004684 4.641662 6.199959 2.603476 2.651200 5.983906 6.652012 2.381470 1.761396 4.342057 3.840608 4.211952 5.432715 5.599156 5.593723 2.936557 1.844001 0.000000 6.644005 2.680375 6.861622 4.893838 4.661980 6.074056 7.133875 7.352168 6.247247 4.092413 4.974029 2.144306 6.326571 1.098906 4.865216 7.329948 2.126737 2.129267 6.139324 7.261324 4.190041 4.582623 6.435635 6.263999 7.076740 8.104629 8.155975 7.853753 2.451608 2.419475 2.934251 0.000000 2.809995 2.552291 4.584124 4.119724 5.125834 6.516762 6.964859 6.331996 4.835101 2.731100 2.185656 3.847890 3.436573 4.206020 1.086068 3.858718 3.970716 5.735041 2.124246 3.370852 5.151487 5.413185 6.735752 7.286595 7.020913 8.023728 6.858294 6.751991 1.942219 4.538836 4.406315 4.037307 0.000000 4.842545 5.816047 2.616266 4.806096 6.286666 6.844732 6.300036 4.892133 3.969631 4.553386 3.393560 7.023414 2.151412 8.094823 3.861434 1.088449 7.867269 9.428105 3.388661 2.142800 6.874243 6.750894 6.923208 7.902709 6.494326 7.032909 4.718148 5.072879 6.017173 7.592779 7.034494 8.358473 4.946673 0.000000 6.867430 3.966527 7.566258 5.896227 5.793589 7.226223 7.949631 8.200285 7.088749 5.082912 5.716794 3.493569 6.969411 2.172846 5.467638 7.819484 1.095465 2.724255 6.542721 7.644799 5.733588 5.301455 7.875954 7.363358 7.556731 8.963011 8.764374 8.949092 3.870934 4.259608 3.593532 2.474643 4.685487 8.815597 0.000000 6.830975 3.342200 6.304044 4.666828 4.563788 5.928253 6.448863 6.745265 5.747709 4.110801 4.850186 2.813116 5.915916 2.180697 4.977332 6.880541 1.095306 2.817983 6.112441 6.974897 4.786501 3.905694 6.715345 6.093992 5.941789 7.458481 7.218577 7.595517 3.670735 3.777636 2.424706 3.055816 4.503382 7.781037 1.770124 0.000000 5.286849 2.674163 6.014647 4.632508 4.924114 6.434016 7.023196 6.990561 5.723719 3.608576 4.028804 2.813659 5.291212 2.184187 3.721703 6.078251 1.094683 3.476757 4.805142 5.885612 4.981585 4.629524 7.014089 6.820427 6.724718 8.096634 7.521938 7.704788 2.522546 3.784473 3.027114 2.463641 3.010835 7.090919 1.763680 1.772749 0.000000 8.777554 4.618203 8.475872 6.311463 5.630840 6.820209 7.867102 8.485181 7.650608 5.873256 6.918674 3.494403 8.158901 2.175312 6.984486 9.253445 2.747615 1.095177 8.256759 9.306357 5.268150 5.140172 7.394059 6.633214 7.579333 8.727326 9.224051 9.123190 4.725528 3.661921 3.640315 2.462764 6.232099 10.222605 2.499685 3.158642 3.735604 0.000000 8.879895 4.160971 7.455465 5.233502 4.358655 5.408630 6.350990 7.127688 6.488911 5.132799 6.322618 2.829303 7.380957 2.179638 6.721780 8.589739 2.798822 1.095253 8.045082 8.889823 4.204076 3.671107 6.129621 5.134785 5.972955 7.165453 7.817242 7.836542 4.640096 3.063732 2.494797 3.057038 6.206938 9.458937 3.096711 2.659366 3.825380 1.772477 0.000000 8.939677 4.087013 7.795692 5.450761 4.523271 5.546272 6.786574 7.494491 6.811717 5.263088 6.499761 2.779794 7.661033 2.174579 6.818236 8.882950 3.472654 1.094975 8.183846 9.120903 3.944679 4.224824 5.982664 5.292129 6.686359 7.562177 8.354197 7.995969 4.374200 2.447521 3.057047 2.474484 6.195050 9.802781 3.728242 3.826944 4.324482 1.769173 1.772472 0.000000 2.865609 6.134134 4.517763 6.083642 7.565626 8.472344 8.216028 6.944110 5.718604 5.274478 3.874709 7.497814 3.407573 8.219028 3.395550 2.147172 7.781810 9.701515 2.159084 1.087006 7.965897 7.974662 8.566314 9.493281 8.338641 9.083347 6.935246 7.172601 5.944161 8.161978 7.720032 8.248136 4.273133 2.446784 8.538603 7.922833 6.796150 10.301597 9.928276 10.173567 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3576095 0.2297335 0.1449345</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.92823 -9.92587 -9.92330 -9.91251 -9.91089 -9.90945 -9.90629 -9.90265 -9.90044 -9.89208 -9.88854 -9.88475 -9.88432 -9.88278 -9.88255 -9.18696 -7.01220 -6.99885 -6.99832 -0.87851 -0.85567 -0.82722 -0.77135 -0.75744 -0.74096 -0.71354 -0.68986 -0.67808 -0.65661 -0.62698 -0.62404 -0.59529 -0.57041 -0.55894 -0.54400 -0.52109 -0.51083 -0.48568 -0.46931 -0.46008 -0.44353 -0.43856 -0.41925 -0.41441 -0.41030 -0.39880 -0.39372 -0.39006 -0.38336 -0.37995 -0.36254 -0.35828 -0.35162 -0.34890 -0.34308 -0.33886 -0.32974 -0.32843 -0.32257 -0.30453 -0.30214 -0.29181 -0.28765 -0.28375 -0.27796 -0.27023 -0.26476 -0.25567 -0.22513 -0.21200 -0.18426 -0.17216</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.07367 -0.03509 -0.00281 0.02484 0.04254 0.04920 0.05539 0.08564 0.10009 0.10845 0.11080 0.11687 0.12139 0.12647 0.13424 0.13764 0.14500 0.14923 0.15230 0.15661 0.15932 0.16502 0.16924 0.17019 0.17487 0.18195 0.18885 0.19501 0.19987 0.20708 0.20808 0.21147 0.21350 0.21977 0.22690 0.23454 0.24354 0.24856 0.25286 0.25967 0.26387 0.26772 0.27275 0.27462 0.28750 0.29074 0.29141 0.29612 0.30370 0.31247 0.31560 0.32276 0.32830 0.33425 0.33765 0.34378 0.35357 0.35794 0.36471 0.36774 0.37313 0.38029 0.38276 0.38708 0.39164 0.39569 0.40081 0.40939 0.42007 0.42076 0.42930 0.44413 0.44706 0.45570 0.46599 0.47424 0.47781 0.48974 0.49552 0.49989 0.51068 0.52562 0.52865 0.53708 0.55344 0.56480 0.57723 0.58205 0.58916 0.61379 0.62074 0.63335 0.65917 0.67885 0.68704 0.69517 0.70039 0.70522 0.72283 0.74351 0.76685 0.77144 0.78555 0.80258 0.82472 0.84395 0.87765 0.88280 0.89720 0.91736 0.92655 0.95182 0.95265 0.96450 0.97655 0.99034 0.99681 1.01362 1.02347 1.04651 1.05149 1.06126 1.07108 1.09371 1.10051 1.10932 1.13294 1.13807 1.15163 1.15842 1.17093 1.17336 1.18926 1.19663 1.21736 1.21894 1.22437 1.27019 1.27284 1.29468 1.32637 1.33033 1.37524 1.39325 1.46510 1.46797 1.47451 1.53052 1.58276 5.87369 5.90633 5.90799 8.88154 22.30309 22.47554 22.51433 22.55859 22.58069 22.61019 22.62131 22.63899 22.65277 22.65844 22.68015 22.69569 22.71474 22.72311 22.74743 22.81351 22.85709 31.54606 31.61165 217.80113</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="250">0.74381 1.22406 0.97431 1.00980 1.08663 0.92202 1.79668 1.79018 1.80228 0.22737 0.22783 0.22760 0.85139 0.76921 0.91491 0.80545 0.67547 0.96241 1.15901 0.83128 0.80725 0.73447 0.96903 0.99028 1.18488 0.12834 0.20652 0.42568 1.15963 0.83035 0.87468 0.76452 0.96838 1.10909 0.88731 -0.08906 0.20850 0.28348 1.17421 0.81375 0.74653 0.37333 0.90855 0.91840 0.82796 -0.08412 -0.03782 0.20875 1.17416 0.81404 0.72303 0.61457 0.87252 0.91322 0.92905 0.11396 0.09510 0.21580 1.17424 0.81417 0.71964 0.63022 0.90776 0.87294 0.90024 0.19942 0.07480 0.18611 1.17424 0.81425 0.72312 0.61216 0.87335 0.90855 0.89956 0.08720 0.16969 0.16924 1.17421 0.81414 0.72607 0.61450 0.87906 0.89109 0.93301 0.05233 0.16361 0.22369 1.17438 0.81378 0.76335 0.41536 0.88280 0.93343 0.75675 0.02139 0.09434 0.22756 1.17434 0.81369 0.76281 0.31514 0.94510 0.86200 0.78784 -0.12166 0.01019 0.19250 1.17417 0.81370 0.75214 0.39153 0.92877 0.93364 0.82465 -0.11438 -0.19705 0.20593 1.17421 0.81412 0.73207 0.60140 0.80551 0.91984 0.95240 0.02403 0.05404 0.20431 1.17425 0.81373 0.77026 0.30320 0.94425 0.89840 0.80287 -0.03173 0.23473 0.19881 1.17430 0.81407 0.72135 0.55344 0.86755 0.87351 0.88633 0.05543 0.09731 0.10843 1.17428 0.81393 0.74439 0.52896 0.91103 0.93900 0.79981 -0.00721 0.15321 0.24540 1.17436 0.81395 0.75639 0.53407 0.93017 0.94107 0.75890 0.06713 0.11766 0.22734 1.17422 0.81428 0.72610 0.67304 0.91770 0.91980 0.88430 0.20275 0.21861 0.15847 1.17422 0.81429 0.72636 0.68223 0.87378 0.92509 0.92349 0.13478 0.22692 0.21839 1.17432 0.81390 0.74538 0.66097 0.91331 0.85113 0.84847 0.02993 -0.01635 0.24193 1.17434 0.81403 0.75194 0.52624 0.95272 0.90386 0.77970 0.16147 -0.06994 0.22369 0.52416 0.24005 0.52319 0.25745 0.51952 0.26910 0.52031 0.26497 0.51872 0.27403 0.51985 0.26105 0.51433 0.24250 0.51523 0.25043 0.50344 0.20690 0.52626 0.26579 0.52468 0.26966 0.52374 0.27996 0.52091 0.26216 0.51529 0.21767 0.51502 0.26465 0.51426 0.27956 0.51537 0.26328 0.51410 0.26170 0.51419 0.28012 0.51560 0.26925 0.51609 0.22849</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0387 -1.8851 0.6288</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5011</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.4351 -126.3721 -127.7491</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1061 0.8626 -1.3495</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4170 -0.5200 -1.8970 -3.1061 0.8626 -1.3495</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.0801 52.7704 1.9113 43.7150 49.8559 -8.3405 22.5180 23.9100 7.6261 0.6250</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5470.3773 -3891.0664 -334.3449 -310.9221 68.7783 -167.7613 -3.5625 24.6166 -6.1914 -1607.5672 -996.0297 -714.4737 -6.6173 7.5510 -57.9428</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.212144"
                                 y3="-2.777651"
                                 z3="0.403843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.044637"
                                 y3="-1.266521"
                                 z3="0.834735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.014179"
                                 y3="2.255813"
                                 z3="-0.461822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.080693"
                                 y3="1.124575"
                                 z3="0.193011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.555486"
                                 y3="1.27964"
                                 z3="0.561784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.96916"
                                 y3="2.75008"
                                 z3="0.784293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.525889"
                                 y3="3.600016"
                                 z3="-0.424211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.986294"
                                 y3="3.615306"
                                 z3="-0.509214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.32649"
                                 y3="2.261579"
                                 z3="-0.265844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.395435"
                                 y3="-0.103101"
                                 z3="0.40128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.045489"
                                 y3="-0.139698"
                                 z3="0.199469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.336502"
                                 y3="-1.792012"
                                 z3="0.343937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.699588"
                                 y3="1.081706"
                                 z3="-0.213676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.228532"
                                 y3="-3.288043"
                                 z3="-0.058664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.837531"
                                 y3="-1.321401"
                                 z3="0.372486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.121479"
                                 y3="1.089263"
                                 z3="-0.392047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.330344"
                                 y3="-3.482685"
                                 z3="-1.302139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.641024"
                                 y3="-3.872162"
                                 z3="-0.292737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.216001"
                                 y3="-1.259187"
                                 z3="0.185325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.885556"
                                 y3="-0.061751"
                                 z3="-0.190931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.758313"
                                 y3="0.677835"
                                 z3="1.468952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.20685"
                                 y3="0.865204"
                                 z3="-0.235136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.496255"
                                 y3="3.145114"
                                 z3="1.705703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.064739"
                                 y3="2.806858"
                                 z3="0.929006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.958237"
                                 y3="3.167754"
                                 z3="-1.34922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.906502"
                                 y3="4.63539"
                                 z3="-0.344549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.636364"
                                 y3="3.99212"
                                 z3="-1.488032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.577195"
                                 y3="4.318671"
                                 z3="0.243611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.453524"
                                 y3="-1.969653"
                                 z3="1.280895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.132496"
                                 y3="-1.682724"
                                 z3="1.109604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.643312"
                                 y3="-1.209381"
                                 z3="-0.542614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.7730"
                                 y3="-3.834854"
                                 z3="0.797252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.385147"
                                 y3="-2.284503"
                                 z3="0.629646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.583295"
                                 y3="2.033891"
                                 z3="-0.694237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.172121"
                                 y3="-4.556021"
                                 z3="-1.512548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.803589"
                                 y3="-3.02994"
                                 z3="-2.194519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.339379"
                                 y3="-3.010761"
                                 z3="-1.173305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.582794"
                                 y3="-4.939759"
                                 z3="-0.571267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.154168"
                                 y3="-3.339349"
                                 z3="-1.116338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.271187"
                                 y3="-3.789186"
                                 z3="0.612405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.970605"
                                 y3="-0.05647"
                                 z3="-0.32629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.64829999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21ClN2/c1-11(2)10-19-17-13-5-3-4-6-15(13)20-16-8-7-12(18)9-14(16)17/h7-9,11,19H,3-6,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41ClNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.486613 0.000000 6.025953 4.280961 0.000000 6.579205 2.475974 2.469210 0.000000 7.892234 2.973231 3.839687 1.528088 0.000000 9.070373 4.454146 4.202867 2.560896 1.543642 0.000000 9.314579 5.240442 3.786869 2.932126 2.521350 1.542518 0.000000 8.290194 5.063777 2.419166 2.589551 3.010770 2.520621 1.542016 0.000000 6.814801 3.764904 1.354930 1.439496 2.572469 2.885329 2.579506 1.525499 0.000000 5.327570 1.401033 2.880353 1.421317 2.569738 3.861528 4.351246 3.873586 2.457950 0.000000 4.126531 2.458032 2.485309 2.473677 3.887520 4.980988 5.208568 4.327867 2.804456 1.455448 0.000000 6.622676 1.478492 5.316126 3.179042 3.087143 4.607034 5.449759 5.638263 4.565477 2.573606 3.766813 0.000000 4.646385 3.760865 1.381987 2.810194 4.329684 5.057333 4.923501 3.704110 2.345168 2.484161 1.445808 4.985901 0.000000 6.477400 2.507253 6.435220 4.566407 4.621210 6.141501 6.904158 7.028683 5.870178 3.703464 4.549497 1.553015 5.877827 0.000000 2.785755 2.919517 3.764365 3.811961 5.108801 6.312751 6.625293 5.755212 4.234171 2.543860 1.433069 4.200577 2.477405 4.537228 0.000000 4.095853 4.940773 2.409651 4.242852 5.759685 6.421680 6.180427 4.823735 3.644001 3.797339 2.483943 6.215543 1.433056 6.920590 2.836254 0.000000 5.841799 3.091802 6.255659 4.850220 5.258794 6.773940 7.236348 7.150425 5.922685 3.898368 4.367490 2.565208 5.585597 1.546239 4.184609 6.445906 0.000000 7.959612 3.847308 7.697505 5.635479 5.333822 6.742810 7.556074 7.947115 6.972061 5.022084 6.011402 2.536564 7.284860 1.546325 6.079759 8.387911 2.551436 0.000000 1.829148 4.309852 4.197861 4.913650 6.316440 7.395214 7.546700 6.473202 5.014836 3.798110 2.442248 5.580264 2.817532 5.815386 1.392508 2.420230 5.275011 7.353568 0.000000 2.799380 5.177863 3.699903 5.120391 6.622154 7.472923 7.387122 6.112035 4.810904 4.321956 2.867833 6.480269 2.467077 6.914370 2.469527 1.396100 6.335865 8.436765 1.422577 0.000000 7.852522 2.668227 4.522123 2.154532 1.107367 2.192582 3.489588 3.960041 3.381054 2.707947 4.092536 2.746584 4.781968 4.282810 5.130396 6.180982 5.198842 4.958346 6.410317 6.887901 0.000000 8.289762 3.219323 4.449974 2.184291 1.109555 2.156036 2.824651 3.545286 3.201137 3.040838 4.391025 2.855455 4.911259 4.270563 5.531386 6.334238 4.854266 4.757569 6.778114 7.152861 1.772063 0.000000 9.043041 4.725283 4.220447 2.893895 2.189076 1.108462 2.178152 2.721566 3.061946 4.082385 5.059909 5.123976 5.054381 6.676090 6.364662 6.339244 7.371171 7.385554 7.371518 7.389771 2.492427 3.077303 0.000000 9.998466 5.071718 5.294664 3.503755 2.178324 1.106553 2.197352 3.492691 3.962260 4.712765 5.943808 4.947597 6.124487 6.441659 7.224198 7.505801 7.212023 6.803051 8.372273 8.525865 2.555589 2.420997 1.782643 0.000000 9.478155 5.300408 4.171235 3.174623 2.716453 2.174040 1.108791 2.189629 2.986796 4.508958 5.419179 5.277557 5.228421 6.623845 6.790890 6.496095 6.846939 7.151417 7.750732 7.655641 3.765868 2.569967 3.089741 2.558302 0.000000 10.304775 6.299985 4.587797 3.993542 3.493668 2.198319 1.105990 2.180570 3.506799 5.414335 6.222191 6.489253 5.819095 7.957523 7.648749 6.993842 8.324926 8.539359 8.515389 8.259466 4.355800 3.783714 2.567637 2.511371 1.779326 0.000000 8.539146 5.763267 2.606178 3.353528 3.904141 3.485406 2.203580 1.105678 2.141153 4.516457 4.769509 6.301012 3.943497 7.588074 6.149406 4.873310 7.509252 8.503155 6.724364 6.210000 4.922490 4.237305 3.791643 4.358976 2.467781 2.621998 0.000000 8.562781 5.635805 2.699165 3.233933 3.640134 2.911067 2.181710 1.108525 2.134016 4.428314 4.744692 6.359691 3.983817 7.789761 6.136605 4.951093 7.988599 8.761533 6.745682 6.268418 4.417513 4.367003 2.682861 3.862423 3.087245 2.423203 1.763157 0.000000 4.815656 1.021209 4.800602 3.339323 3.936149 5.371305 6.182499 5.888982 4.506869 2.064246 2.601011 2.110700 4.022490 2.585192 2.548406 4.993632 3.119317 4.031874 3.894926 4.963263 3.515197 4.232678 5.523952 5.998313 6.291585 7.230890 6.575951 6.374502 0.000000 7.459269 2.146609 5.930967 3.595964 3.067351 4.447724 5.534247 5.941033 5.032201 3.238585 4.545858 1.109863 5.722077 2.181525 5.037367 7.003647 3.507722 2.649302 6.429392 7.319289 2.416895 2.881976 4.905930 4.588904 5.440893 6.487233 6.721773 6.579988 2.699733 0.000000 7.095952 2.110952 5.038982 2.903493 2.724451 4.188578 4.812287 5.101415 4.182324 2.677265 3.911798 1.104339 4.921185 2.174187 4.574704 6.207999 2.732887 2.854517 5.904568 6.638287 2.760653 2.171640 4.902875 4.507361 4.461961 5.854046 5.654845 5.953683 2.949300 1.786947 0.000000 6.090517 2.669879 6.815414 5.043841 5.179361 6.692707 7.572061 7.604647 6.355239 3.997557 4.685659 2.167080 6.103556 1.113150 4.419707 7.043954 2.174260 2.163095 5.647888 6.872559 4.667589 5.021185 7.075898 7.027217 7.419477 8.621692 8.232617 8.259324 2.335359 2.564656 3.073401 0.000000 2.878558 2.642385 4.684377 4.229991 5.313784 6.658147 7.143834 6.459758 4.939480 2.825090 2.213731 3.764950 3.484454 3.813074 1.094690 3.929504 3.541373 5.351060 2.144929 3.444709 5.162183 5.635151 6.760467 7.464103 7.246240 8.200745 6.925826 6.899399 1.975846 4.582749 4.331116 3.522154 0.000000 4.975154 5.886275 2.589135 4.833927 6.311189 6.755267 6.312510 4.839034 3.939769 4.647277 3.458852 7.124558 2.164705 7.905963 3.929831 1.094035 7.412557 9.339884 3.428249 2.176326 6.836246 6.905264 6.629891 7.856514 6.671303 7.000538 4.719141 4.838331 6.018756 7.884726 7.022281 8.084343 5.023250 0.000000 5.985438 4.043117 7.230837 5.931817 6.345981 7.866634 8.338950 8.234792 6.982050 4.908612 5.229981 3.527331 6.458927 2.199443 4.803554 7.180512 1.105150 2.837443 5.745216 6.893854 6.228851 5.929720 8.450914 8.278914 7.929286 9.426258 8.564949 9.066321 3.874146 4.355983 3.782218 2.493253 4.035890 8.167652 0.000000 6.557757 3.586368 6.235483 4.845913 5.170593 6.606096 6.900147 6.904167 5.822524 4.157820 4.711892 2.874061 5.753401 2.192960 4.771413 6.668811 1.106924 2.775298 5.830567 6.722417 5.299067 4.580444 7.336403 6.995529 6.360751 7.962167 7.153382 7.839044 3.876260 3.807652 2.597761 3.098309 4.324306 7.543988 1.786829 0.000000 4.822665 2.751724 5.484080 4.417847 5.131199 6.628365 7.003166 6.690612 5.349880 3.307106 3.470644 2.788526 4.671890 2.210929 3.159485 5.422002 1.105134 3.523957 4.189822 5.245168 5.141838 4.911787 7.129909 7.220992 6.712929 8.108057 7.016238 7.468921 2.668339 3.844068 2.991797 2.572448 2.598475 6.408228 1.787840 1.785262 0.000000 8.147797 4.680999 8.539344 6.604602 6.404692 7.832478 8.606185 8.940626 7.909239 5.873531 6.712348 3.507015 8.018070 2.196578 6.585067 9.018231 2.780426 1.104868 7.768053 8.928374 6.033210 5.826826 8.469375 7.905262 8.168662 9.601680 9.449887 9.768120 4.695142 3.692746 3.846968 2.523690 5.759601 9.999987 2.616220 3.073747 3.821416 0.000000 8.521833 4.215743 7.645001 5.575595 5.167875 6.488281 7.161363 7.666241 6.837021 5.186959 6.245443 2.798315 7.391007 2.197586 6.495320 8.548231 2.833558 1.107035 7.767934 8.731334 4.976937 4.399113 7.263666 6.478217 6.620186 8.108563 8.140242 8.560927 4.617094 2.956863 2.673688 3.094724 5.902980 9.429645 3.244977 2.604502 3.829339 1.784624 0.000000 8.545970 4.101694 8.101301 5.873686 5.351559 6.669844 7.662959 8.177717 7.276243 5.352873 6.461913 2.793526 7.749719 2.207696 6.592721 8.914017 3.522496 1.106017 7.914624 9.003976 4.793406 4.849173 7.240870 6.606865 7.346484 8.587876 8.841521 8.917339 4.281603 2.445610 3.261815 2.505433 5.853075 9.864503 3.835058 3.813701 4.387918 1.788514 1.790140 0.000000 2.917736 6.244625 4.584574 6.187306 7.695187 8.494115 8.341277 7.000003 5.782406 5.415341 3.961046 7.540234 3.465210 7.895711 3.450289 2.176303 7.238314 9.419171 2.187902 1.093473 7.968580 8.229736 8.374553 9.560955 8.620240 9.168571 7.012762 7.088352 5.971976 8.388488 7.703748 7.811194 4.328216 2.535670 7.706248 7.630302 6.135243 9.852267 9.729489 10.011246 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3296370 0.2313381 0.1429478</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= 240 240 240 241 241 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 13861 NPrTT= 69117 LenC2= 12268 LenP2D= 38839.</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= 250 RedAO= T EigKep= 4.83D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.39605633255</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.51545585947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119399526918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.76144648764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245990628172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.72756958854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033876899101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80220669328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074637104743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80546187864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003255185361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80575308535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291206712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80582195203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068866680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80582496494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003012904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80572746786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000097497076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80572781265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000344794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80572785425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80572819219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80572819639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80572819713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80572819729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.80572819726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1228.80572820</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">1.225118916966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.198530676899e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.084989721623e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.58895301e+00 -7.41665839e-01 2.47395208e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027534824 -0.038181158 0.003856474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025452533 0.028919130 -0.005719723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013622238 0.034420456 -0.005705982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011737116 -0.013950504 -0.003435913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013929735 0.046420108 0.009005134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003606386 0.015458305 -0.000226700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003479669 0.004164839 0.002153156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002445775 0.002274839 -0.004686596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018743702 0.020998649 -0.006364553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035781922 -0.035869128 0.014254284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008505207 -0.020013198 0.005030985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016905354 -0.050316433 -0.008189861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004416005 0.001137173 0.001246894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009079664 -0.018723832 0.003391524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011634425 -0.013549640 0.000932285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034696183 0.001650647 -0.004093571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367100 -0.002691674 -0.000584694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123620 0.003512982 0.003494892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034413684 0.013776111 0.001902789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011170712 0.026417990 -0.005968758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320052 -0.015209201 -0.004317544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003067597 -0.010755917 0.000388418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000874235 0.003649296 0.006516457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006530440 -0.002570522 0.000104851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367473 -0.002424983 -0.007119937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002948012 0.006655783 -0.001082928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006497664 0.002725347 -0.001452051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002057749 0.005302092 0.005260597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003334909 -0.004916631 0.001845111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010197993 0.005748022 0.000737485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355358 0.013272893 0.003004596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002659594 -0.006753726 0.007869360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003165763 -0.004955660 0.000076753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001611521 0.004825108 -0.000615881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001635333 -0.006123437 -0.001971173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789339 0.004478474 -0.006353372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006667451 0.001871281 -0.000770045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761220 -0.005471631 -0.001599973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003384055 0.003814412 -0.006103959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005292443 0.001888749 0.005744843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005399378 -0.000905410 -0.000453671</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050316433</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013099074</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">-1228.85660979670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85670803179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098235082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85700244854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294416751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85700218272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000265818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85700304616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000863438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85700315788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85700319908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85700320215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85700320257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85700320260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85700320258</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">-1228.85700320</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.223531317167e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.138814754845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.056081262647e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-100.699878 -14.019452 -13.976682 -9.965401 -9.958195 -9.939285 -9.936462 -9.935842 -9.924472 -9.921264 -9.919982 -9.917520 -9.912128 -9.909050 -9.901957 -9.895199 -9.894528 -9.892159 -9.890142 -9.889887 -9.178911 -7.004576 -6.990966 -6.990695 -0.869219 -0.848782 -0.802958 -0.757123 -0.749764 -0.734120 -0.707181 -0.685358 -0.670417 -0.652625 -0.625710 -0.622694 -0.590780 -0.566424 -0.549723 -0.539741 -0.524771 -0.511631 -0.483264 -0.463424 -0.452624 -0.434646 -0.425244 -0.415319 -0.408531 -0.407058 -0.396993 -0.391794 -0.383019 -0.381509 -0.371002 -0.363997 -0.354321 -0.348560 -0.345230 -0.340718 -0.337585 -0.331705 -0.327761 -0.311856 -0.307996 -0.305248 -0.296652 -0.291125 -0.280790 -0.279917 -0.276105 -0.266606 -0.261450 -0.226897 -0.211600 -0.193274 -0.177525 -0.075436 -0.043728 -0.014130 -0.013586 0.039469 0.046066 0.068586 0.078673 0.092523 0.101654 0.107219 0.108750 0.114183 0.115767 0.125089 0.129992 0.134230 0.141573 0.146760 0.151047 0.153504 0.158918 0.160835 0.162082 0.168473 0.170598 0.176810 0.187254 0.188649 0.191948 0.195042 0.199030 0.200660 0.212854 0.214006 0.228962 0.230624 0.240744 0.244196 0.250155 0.257057 0.259211 0.263955 0.271107 0.276690 0.281001 0.287410 0.291380 0.298554 0.305263 0.309225 0.312891 0.318662 0.324633 0.332718 0.339095 0.342532 0.346610 0.359216 0.362452 0.363977 0.367107 0.376748 0.380753 0.383711 0.389128 0.394403 0.396467 0.410024 0.414125 0.418439 0.426494 0.431277 0.443892 0.447563 0.458280 0.462124 0.476444 0.481175 0.484580 0.493777 0.506291 0.510514 0.519054 0.529920 0.543166 0.553797 0.568818 0.571319 0.579168 0.610717 0.615834 0.630003 0.647509 0.655228 0.662801 0.693676 0.694609 0.714454 0.728995 0.742392 0.763874 0.774332 0.800269 0.816623 0.832568 0.862217 0.870043 0.890771 0.896712 0.919823 0.936426 0.952335 0.955229 0.959122 0.970693 0.977800 0.990050 1.017158 1.025286 1.035491 1.054721 1.057323 1.076252 1.081187 1.092835 1.112273 1.120996 1.132278 1.141434 1.149241 1.154714 1.174594 1.184691 1.196184 1.203191 1.225697 1.243868 1.263761 1.268617 1.296900 1.317105 1.335812 1.363989 1.434502 1.455106 1.459619 1.508614 1.533925 5.878428 5.911376 5.915558 8.827470 22.300221 22.468822 22.490962 22.553236 22.564430 22.598343 22.616772 22.629581 22.632196 22.640592 22.657505 22.682281 22.695257 22.703187 22.718803 22.782145 22.805890 31.529647 31.596789 217.731068</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">137.016886 22.046658 22.045061 15.955962 15.955134 15.958449 15.953205 15.954767 15.952554 15.953403 15.959489 15.954659 15.953643 15.953984 15.956621 15.957098 15.957833 15.958176 15.956913 15.956207 21.398093 20.479193 20.497491 20.497424 1.750464 1.847990 2.012335 1.868421 1.628917 1.635015 1.607112 1.556554 1.779284 1.677608 1.467775 1.481523 1.528701 1.578815 1.439911 1.531481 1.353782 1.431329 1.371751 1.272094 1.483858 1.256434 1.057175 1.338336 1.286594 1.482008 1.100923 1.153235 1.254102 1.021305 1.120267 1.163329 1.417493 1.141848 1.372670 1.165779 1.161876 1.477767 1.449368 1.370087 1.323080 1.273168 1.128495 1.187579 1.373361 1.359941 1.365635 2.360909 1.742519 1.312692 1.485741 1.898509 1.629810 1.548838 1.548273 1.713566 2.559816 1.709526 1.370280 1.078358 1.145527 1.159067 1.033468 1.135718 1.256979 1.239652 1.306502 1.367925 1.332981 1.231968 1.311575 1.228679 1.147054 0.978413 1.284280 1.258291 1.161793 1.198570 1.257983 1.406896 1.119318 1.309907 1.331321 1.351499 1.447519 1.479312 1.642376 1.416498 1.420672 1.426711 1.429515 1.559996 1.402445 1.337981 1.593028 1.411207 1.510989 1.417319 1.589806 1.380816 1.452490 1.831466 1.581058 1.504643 1.524972 1.494174 1.713183 1.552734 1.536300 1.605719 1.306120 2.057974 1.594946 1.784259 1.931049 1.869636 1.847649 1.839945 1.724279 1.912624 1.846661 2.224834 2.294002 2.053754 2.127162 2.218703 1.733302 2.513249 2.010768 2.148290 2.273538 2.197542 2.229959 1.877251 1.673075 2.412534 2.402005 2.414398 1.661599 1.917520 2.619738 1.927340 2.818382 2.294043 1.973805 3.226442 2.721629 2.155036 2.879635 3.131176 2.403466 2.348132 2.227489 2.209298 2.566044 2.263968 2.358373 2.552411 2.921061 2.441955 2.638885 2.604676 2.606791 2.974427 2.737643 3.003319 2.927482 3.022120 2.823507 3.018970 2.943845 2.894873 2.947720 2.824239 2.809093 2.843275 2.766334 2.771370 2.751861 2.796607 2.666231 2.674290 2.690417 3.018401 2.838170 2.829792 2.938568 2.655747 2.878199 2.794631 2.959381 2.704626 2.900033 2.923821 2.802781 2.788092 2.798187 2.953549 2.971907 3.002431 3.779186 4.042185 16.519462 16.516187 16.580701 34.867414 57.410870 57.411085 57.412251 57.418519 57.402738 57.402038 57.411643 57.405745 57.402580 57.401204 57.374902 57.384795 57.395191 57.394225 57.391258 57.388417 57.388782 80.071326 80.067604 561.940700</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.223531317167D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5850.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 19:16:11 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.011394 -0.436725 0.003122 0.150466 -0.465451 -0.479545 -0.431366 -0.471696 -0.083141 0.258043 0.286914 -0.281945 -0.108773 -0.151732 -0.302807 -0.321046 -0.689283 -0.699539 -0.262988 -0.218050 0.235791 0.219357 0.211388 0.214724 0.207248 0.219105 0.243169 0.234343 0.289655 0.207942 0.205653 0.196296 0.216921 0.267036 0.220329 0.206176 0.221350 0.224195 0.205687 0.215149 0.255421</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.93929 -9.93646 -9.93584 -9.92447 -9.92126 -9.91998 -9.91752 -9.91213 -9.90905 -9.90196 -9.89520 -9.89453 -9.89216 -9.89014 -9.88989 -9.17891 -7.00458 -6.99097 -6.99070 -0.86922 -0.84878 -0.80296 -0.75712 -0.74976 -0.73412 -0.70718 -0.68536 -0.67042 -0.65262 -0.62571 -0.62269 -0.59078 -0.56642 -0.54972 -0.53974 -0.52477 -0.51163 -0.48326 -0.46342 -0.45262 -0.43465 -0.42524 -0.41532 -0.40853 -0.40706 -0.39699 -0.39179 -0.38302 -0.38151 -0.37100 -0.36400 -0.35432 -0.34856 -0.34523 -0.34072 -0.33759 -0.33171 -0.32776 -0.31186 -0.30800 -0.30525 -0.29665 -0.29113 -0.28079 -0.27992 -0.27611 -0.26661 -0.26145 -0.22690 -0.21160 -0.19327 -0.17752</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="250">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">0.74383 1.22403 0.97459 1.01029 1.08642 0.93053 1.79685 1.78851 1.80224 0.22781 0.22851 0.22795 0.84776 0.74088 0.91041 0.85235 0.70119 0.97983 1.15908 0.83125 0.80954 0.75020 0.98337 0.99483 1.14030 0.17369 0.19864 0.39169 1.15973 0.83027 0.87978 0.78546 0.97715 1.06349 0.89361 -0.04102 0.18038 0.28735 1.17431 0.81381 0.74289 0.44352 0.89484 0.88690 0.82128 -0.05691 -0.06042 0.20017 1.17424 0.81415 0.72077 0.65862 0.86853 0.89536 0.91524 0.14289 0.07618 0.21233 1.17428 0.81422 0.71974 0.65118 0.91546 0.85516 0.88806 0.20636 0.07021 0.14031 1.17429 0.81427 0.72199 0.62837 0.86554 0.91006 0.88388 0.09190 0.18373 0.13710 1.17425 0.81415 0.72440 0.63582 0.87223 0.87807 0.92952 0.06189 0.15352 0.22352 1.17445 0.81382 0.76413 0.44282 0.87401 0.91092 0.75696 0.04654 0.08022 0.22841 1.17438 0.81381 0.75951 0.35141 0.91153 0.86954 0.78583 -0.09899 0.00258 0.18040 1.17429 0.81378 0.74688 0.47034 0.90595 0.90743 0.81067 -0.11138 -0.21886 0.20636 1.17435 0.81418 0.73265 0.64164 0.80763 0.89034 0.92583 0.07544 0.05879 0.19319 1.17436 0.81380 0.76419 0.39164 0.92294 0.87118 0.79319 -0.01933 0.21225 0.20459 1.17436 0.81414 0.72353 0.56237 0.86572 0.85274 0.88264 0.06352 0.06947 0.09894 1.17431 0.81397 0.74510 0.53839 0.90511 0.92822 0.80199 -0.00202 0.14553 0.25193 1.17440 0.81398 0.75680 0.54672 0.91422 0.93245 0.75979 0.08194 0.10043 0.22866 1.17425 0.81431 0.72390 0.69712 0.90694 0.92071 0.87602 0.19769 0.22335 0.15574 1.17426 0.81433 0.72463 0.69516 0.87060 0.91411 0.91757 0.14420 0.21732 0.22364 1.17449 0.81390 0.74368 0.70521 0.89555 0.79745 0.83911 -0.00932 -0.00901 0.23330 1.17438 0.81407 0.75242 0.54463 0.94817 0.88931 0.78064 0.15436 -0.03893 0.22023 0.51332 0.25291 0.51442 0.28162 0.51305 0.27947 0.51487 0.27929 0.51395 0.28466 0.51517 0.27088 0.51030 0.24679 0.50999 0.25901 0.50158 0.21104 0.51633 0.27608 0.51522 0.27416 0.51602 0.29039 0.51444 0.26385 0.51155 0.22096 0.51076 0.27012 0.50936 0.28242 0.51168 0.25266 0.51023 0.26787 0.50957 0.28229 0.51102 0.27341 0.51157 0.23133</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="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.073991 -0.432573 -0.016203 0.139615 -0.478310 -0.434994 -0.411139 -0.467366 -0.092281 0.249984 0.294549 -0.314033 -0.128803 -0.107432 -0.302536 -0.309388 -0.690032 -0.695809 -0.184368 -0.239282 0.233773 0.203963 0.207473 0.205843 0.201388 0.213958 0.242904 0.230998 0.287385 0.207584 0.210618 0.193595 0.221716 0.267484 0.219124 0.208220 0.235663 0.221897 0.208137 0.215569 0.257100</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.71148558e+00 -5.63063289e-01 1.66071236e-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">4.3502 -1.4312 0.4221</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5989</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.0451 -124.0810 -129.1073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3015 1.0308 -0.4840</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6994 1.6635 -3.3628 -5.3015 1.0308 -0.4840</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.3337 72.7075 -5.5171 46.9492 57.0432 -12.9094 13.7260 26.2943 4.8116 -1.4418</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5026.2828 -4406.4052 -414.5011 -424.9594 79.7474 -299.3002 17.1069 14.8578 4.9196 -1653.6437 -942.4350 -819.7619 2.4509 7.6818 -101.0794</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">-1228.8570032</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.48E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.027E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.2634326,1.2367553,-2.5001879,-3.9415652,0.7664107,-0.359828</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H21Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7114856 -0.5630633 0.1660712</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.2121437"
                        y3="-2.7776505"
                        z3="0.40384312">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000400 -0.000003414 0.000007545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000101101 -0.000090189 -0.000055858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026808 -0.000021891 0.000033937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000074479 -0.000024530 0.000011281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019230 -0.000048034 -0.000026352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011790 0.000102548 -0.000020826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018787 -0.000031795 0.000021117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012373 0.000025063 0.000018775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000062129 0.000043426 -0.000033300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000036219 0.000034228 -0.000008213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000062888 -0.000070695 0.000020607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000053497 0.000100210 0.000062077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000033912 0.000078769 -0.000018071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010580 -0.000100096 -0.000019345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000026390 -0.000014223 0.000004668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002211 0.000021249 0.000007131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015424 -0.000002121 -0.000005554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011325 0.000020325 0.000010529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010099 -0.000036881 0.000017583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000417 0.000007092 0.000001267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009464 0.000007519 0.000006079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016422 0.000009972 0.000013814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005238 -0.000007182 -0.000000667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015234 -0.000011454 -0.000014094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002365 0.000006075 -0.000013042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000841 0.000014957 -0.000000342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003947 -0.000008270 -0.000016966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005632 0.000003435 -0.000017583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000030316 0.000026349 0.000021247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001369 -0.000019861 0.000000471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000246 -0.000003081 -0.000009343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006088 0.000001201 0.000005711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000026175 0.000001695 -0.000002081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000018428 -0.000007602 0.000008583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005771 -0.000009094 -0.000003063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007519 -0.000002372 -0.000005896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001175 0.000002291 0.000006435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000820 -0.000006795 -0.000007951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000004663 0.000009886 -0.000009275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000009661 -0.000004913 0.000001619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000009097 0.000008203 0.000007346</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.04463723"
                        y3="-1.2665213"
                        z3="0.83473527"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.01417944"
                        y3="2.25581279"
                        z3="-0.46182238"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.08069318"
                        y3="1.1245747"
                        z3="0.19301138"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.5554858"
                        y3="1.27963961"
                        z3="0.5617837"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.96915979"
                        y3="2.75007982"
                        z3="0.78429284"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.52588898"
                        y3="3.60001566"
                        z3="-0.42421068"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.986294"
                        y3="3.61530616"
                        z3="-0.50921371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32648994"
                        y3="2.26157883"
                        z3="-0.26584399"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.39543474"
                        y3="-0.10310121"
                        z3="0.40128044"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.04548917"
                        y3="-0.13969817"
                        z3="0.19946945"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.33650243"
                        y3="-1.79201161"
                        z3="0.34393701"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69958751"
                        y3="1.0817055"
                        z3="-0.21367599"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2285315"
                        y3="-3.28804317"
                        z3="-0.05866351"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.83753138"
                        y3="-1.32140135"
                        z3="0.37248627"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.12147903"
                        y3="1.08926327"
                        z3="-0.39204738"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.33034429"
                        y3="-3.48268454"
                        z3="-1.30213863"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.64102375"
                        y3="-3.87216209"
                        z3="-0.29273686"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.21600065"
                        y3="-1.25918677"
                        z3="0.1853254"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.8855557"
                        y3="-0.06175102"
                        z3="-0.19093075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.75831278"
                        y3="0.67783478"
                        z3="1.46895173"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.20684986"
                        y3="0.86520364"
                        z3="-0.23513597"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.49625516"
                        y3="3.14511352"
                        z3="1.70570328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.06473923"
                        y3="2.80685843"
                        z3="0.92900634"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.95823729"
                        y3="3.16775352"
                        z3="-1.34922028"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.90650183"
                        y3="4.63539037"
                        z3="-0.34454874"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.63636447"
                        y3="3.99212008"
                        z3="-1.48803177"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.57719509"
                        y3="4.31867075"
                        z3="0.24361056"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.45352438"
                        y3="-1.96965324"
                        z3="1.28089516"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.13249557"
                        y3="-1.68272367"
                        z3="1.109604"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.64331239"
                        y3="-1.20938106"
                        z3="-0.54261415"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.77299992"
                        y3="-3.83485423"
                        z3="0.79725193"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.38514662"
                        y3="-2.28450261"
                        z3="0.62964624"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.58329453"
                        y3="2.03389078"
                        z3="-0.69423684"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.17212144"
                        y3="-4.55602054"
                        z3="-1.51254831"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.80358935"
                        y3="-3.02994034"
                        z3="-2.19451937"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.33937889"
                        y3="-3.0107613"
                        z3="-1.17330453"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.58279376"
                        y3="-4.93975871"
                        z3="-0.57126691"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.15416849"
                        y3="-3.33934895"
                        z3="-1.11633805"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.27118724"
                        y3="-3.78918606"
                        z3="0.61240511"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.97060504"
                        y3="-0.05646976"
                        z3="-0.32629046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.64829999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21ClN2/c1-11(2)10-19-17-13-5-3-4-6-15(13)20-16-8-7-12(18)9-14(16)17/h7-9,11,19H,3-6,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41ClNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036930</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21ClN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.21214"
                        y3="-2.77765"
                        z3="0.40384"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.04464"
                        y3="-1.26652"
                        z3="0.83474"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.01418"
                        y3="2.25581"
                        z3="-0.46182"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.08069"
                        y3="1.12458"
                        z3="0.19301"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.55549"
                        y3="1.27964"
                        z3="0.56178"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.96916"
                        y3="2.75008"
                        z3="0.78429"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.52589"
                        y3="3.60002"
                        z3="-0.42421"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.98629"
                        y3="3.61531"
                        z3="-0.50921"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32649"
                        y3="2.26158"
                        z3="-0.26584"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.39544"
                        y3="-0.1031"
                        z3="0.40128"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.04549"
                        y3="-0.1397"
                        z3="0.19947"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3365"
                        y3="-1.79201"
                        z3="0.34394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69959"
                        y3="1.08171"
                        z3="-0.21368"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.22853"
                        y3="-3.28804"
                        z3="-0.05866"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.83753"
                        y3="-1.3214"
                        z3="0.37249"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.12148"
                        y3="1.08926"
                        z3="-0.39205"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.33034"
                        y3="-3.48269"
                        z3="-1.30214"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.64102"
                        y3="-3.87216"
                        z3="-0.29274"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.2160"
                        y3="-1.25919"
                        z3="0.18533"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.88556"
                        y3="-0.06175"
                        z3="-0.19093"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.75831"
                        y3="0.67784"
                        z3="1.46895"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.20685"
                        y3="0.8652"
                        z3="-0.23514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.49626"
                        y3="3.14511"
                        z3="1.7057"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.06474"
                        y3="2.80686"
                        z3="0.92901"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.95824"
                        y3="3.16775"
                        z3="-1.34922"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.9065"
                        y3="4.63539"
                        z3="-0.34455"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.63636"
                        y3="3.99212"
                        z3="-1.48803"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5772"
                        y3="4.31867"
                        z3="0.24361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.45352"
                        y3="-1.96965"
                        z3="1.2809"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1325"
                        y3="-1.68272"
                        z3="1.1096"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.64331"
                        y3="-1.20938"
                        z3="-0.54261"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.7730"
                        y3="-3.83485"
                        z3="0.79725"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.38515"
                        y3="-2.2845"
                        z3="0.62965"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5833"
                        y3="2.03389"
                        z3="-0.69424"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.17212"
                        y3="-4.55602"
                        z3="-1.51255"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.80359"
                        y3="-3.02994"
                        z3="-2.19452"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.33938"
                        y3="-3.01076"
                        z3="-1.17331"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.58279"
                        y3="-4.93976"
                        z3="-0.57127"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.15417"
                        y3="-3.33935"
                        z3="-1.11634"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.27119"
                        y3="-3.78919"
                        z3="0.61241"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.97061"
                        y3="-0.05647"
                        z3="-0.32629"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.64829999999984</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/C17H21ClN2/c1-11(2)10-19-17-13-5-3-4-6-15(13)20-16-8-7-12(18)9-14(16)17/h7-9,11,19H,3-6,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41ClNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/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-26451.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=000036930-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">000036930</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000228 0.000063 0.101063 0.026828</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.953021e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1630.3451232371</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.212144"
                                 y3="-2.777651"
                                 z3="0.403843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.044637"
                                 y3="-1.266521"
                                 z3="0.834735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.014179"
                                 y3="2.255813"
                                 z3="-0.461822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.080693"
                                 y3="1.124575"
                                 z3="0.193011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.555486"
                                 y3="1.27964"
                                 z3="0.561784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.96916"
                                 y3="2.75008"
                                 z3="0.784293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.525889"
                                 y3="3.600016"
                                 z3="-0.424211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.986294"
                                 y3="3.615306"
                                 z3="-0.509214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.32649"
                                 y3="2.261579"
                                 z3="-0.265844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.395435"
                                 y3="-0.103101"
                                 z3="0.40128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.045489"
                                 y3="-0.139698"
                                 z3="0.199469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.336502"
                                 y3="-1.792012"
                                 z3="0.343937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.699588"
                                 y3="1.081706"
                                 z3="-0.213676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.228532"
                                 y3="-3.288043"
                                 z3="-0.058664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.837531"
                                 y3="-1.321401"
                                 z3="0.372486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.121479"
                                 y3="1.089263"
                                 z3="-0.392047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.330344"
                                 y3="-3.482685"
                                 z3="-1.302139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.641024"
                                 y3="-3.872162"
                                 z3="-0.292737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.216001"
                                 y3="-1.259187"
                                 z3="0.185325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.885556"
                                 y3="-0.061751"
                                 z3="-0.190931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.758313"
                                 y3="0.677835"
                                 z3="1.468952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.20685"
                                 y3="0.865204"
                                 z3="-0.235136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.496255"
                                 y3="3.145114"
                                 z3="1.705703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.064739"
                                 y3="2.806858"
                                 z3="0.929006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.958237"
                                 y3="3.167754"
                                 z3="-1.34922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.906502"
                                 y3="4.63539"
                                 z3="-0.344549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.636364"
                                 y3="3.99212"
                                 z3="-1.488032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.577195"
                                 y3="4.318671"
                                 z3="0.243611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.453524"
                                 y3="-1.969653"
                                 z3="1.280895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.132496"
                                 y3="-1.682724"
                                 z3="1.109604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.643312"
                                 y3="-1.209381"
                                 z3="-0.542614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.7730"
                                 y3="-3.834854"
                                 z3="0.797252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.385147"
                                 y3="-2.284503"
                                 z3="0.629646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.583295"
                                 y3="2.033891"
                                 z3="-0.694237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.172121"
                                 y3="-4.556021"
                                 z3="-1.512548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.803589"
                                 y3="-3.02994"
                                 z3="-2.194519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.339379"
                                 y3="-3.010761"
                                 z3="-1.173305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.582794"
                                 y3="-4.939759"
                                 z3="-0.571267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.154168"
                                 y3="-3.339349"
                                 z3="-1.116338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.271187"
                                 y3="-3.789186"
                                 z3="0.612405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.970605"
                                 y3="-0.05647"
                                 z3="-0.32629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.64829999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21ClN2/c1-11(2)10-19-17-13-5-3-4-6-15(13)20-16-8-7-12(18)9-14(16)17/h7-9,11,19H,3-6,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41ClNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.486614 0.000000 6.025954 4.280960 0.000000 6.579205 2.475975 2.469209 0.000000 7.892235 2.973231 3.839686 1.528088 0.000000 9.070374 4.454146 4.202867 2.560896 1.543642 0.000000 9.314580 5.240442 3.786869 2.932126 2.521350 1.542518 0.000000 8.290195 5.063777 2.419165 2.589551 3.010770 2.520622 1.542016 0.000000 6.814801 3.764904 1.354930 1.439496 2.572469 2.885329 2.579506 1.525499 0.000000 5.327571 1.401033 2.880353 1.421317 2.569738 3.861528 4.351246 3.873585 2.457950 0.000000 4.126532 2.458032 2.485309 2.473677 3.887520 4.980988 5.208568 4.327867 2.804456 1.455448 0.000000 6.622676 1.478492 5.316126 3.179043 3.087144 4.607035 5.449760 5.638264 4.565477 2.573606 3.766812 0.000000 4.646386 3.760865 1.381987 2.810195 4.329685 5.057333 4.923501 3.704110 2.345168 2.484162 1.445808 4.985901 0.000000 6.477401 2.507254 6.435220 4.566407 4.621210 6.141501 6.904158 7.028683 5.870178 3.703464 4.549497 1.553014 5.877828 0.000000 2.785756 2.919517 3.764364 3.811960 5.108801 6.312751 6.625293 5.755211 4.234170 2.543859 1.433069 4.200576 2.477405 4.537228 0.000000 4.095853 4.940773 2.409652 4.242852 5.759685 6.421680 6.180427 4.823735 3.644001 3.797339 2.483943 6.215543 1.433055 6.920590 2.836254 0.000000 5.841799 3.091802 6.255660 4.850221 5.258795 6.773941 7.236348 7.150425 5.922685 3.898369 4.367490 2.565209 5.585598 1.546240 4.184609 6.445906 0.000000 7.959612 3.847309 7.697505 5.635479 5.333823 6.742810 7.556074 7.947115 6.972061 5.022084 6.011402 2.536564 7.284861 1.546324 6.079759 8.387911 2.551436 0.000000 1.829148 4.309852 4.197862 4.913650 6.316441 7.395215 7.546701 6.473202 5.014837 3.798110 2.442249 5.580264 2.817533 5.815387 1.392508 2.420229 5.275011 7.353569 0.000000 2.799380 5.177863 3.699904 5.120392 6.622155 7.472924 7.387123 6.112035 4.810905 4.321956 2.867833 6.480269 2.467077 6.914371 2.469527 1.396100 6.335865 8.436765 1.422577 0.000000 7.852523 2.668227 4.522123 2.154533 1.107367 2.192582 3.489589 3.960041 3.381054 2.707947 4.092537 2.746585 4.781969 4.282811 5.130396 6.180982 5.198843 4.958346 6.410318 6.887902 0.000000 8.289762 3.219323 4.449974 2.184291 1.109556 2.156036 2.824651 3.545285 3.201137 3.040838 4.391025 2.855456 4.911259 4.270563 5.531386 6.334238 4.854267 4.757569 6.778115 7.152861 1.772063 0.000000 9.043042 4.725283 4.220446 2.893895 2.189076 1.108462 2.178152 2.721566 3.061946 4.082385 5.059909 5.123977 5.054381 6.676090 6.364662 6.339244 7.371172 7.385555 7.371519 7.389771 2.492427 3.077303 0.000000 9.998466 5.071718 5.294663 3.503754 2.178323 1.106553 2.197352 3.492691 3.962260 4.712764 5.943807 4.947597 6.124487 6.441659 7.224197 7.505801 7.212023 6.803051 8.372273 8.525865 2.555588 2.420996 1.782643 0.000000 9.478156 5.300407 4.171235 3.174623 2.716453 2.174040 1.108791 2.189628 2.986796 4.508957 5.419179 5.277558 5.228421 6.623845 6.790889 6.496095 6.846940 7.151417 7.750732 7.655641 3.765868 2.569967 3.089740 2.558301 0.000000 10.304775 6.299985 4.587797 3.993541 3.493667 2.198318 1.105989 2.180570 3.506798 5.414334 6.222190 6.489253 5.819095 7.957522 7.648748 6.993842 8.324926 8.539359 8.515389 8.259466 4.355799 3.783713 2.567637 2.511371 1.779325 0.000000 8.539146 5.763266 2.606177 3.353528 3.904142 3.485407 2.203580 1.105678 2.141153 4.516457 4.769508 6.301013 3.943496 7.588074 6.149406 4.873310 7.509253 8.503155 6.724364 6.210000 4.922490 4.237305 3.791643 4.358976 2.467781 2.621999 0.000000 8.562782 5.635805 2.699165 3.233933 3.640134 2.911067 2.181710 1.108526 2.134016 4.428314 4.744692 6.359691 3.983817 7.789761 6.136605 4.951093 7.988600 8.761533 6.745683 6.268418 4.417513 4.367003 2.682860 3.862423 3.087245 2.423203 1.763157 0.000000 4.815656 1.021209 4.800602 3.339323 3.936149 5.371305 6.182499 5.888981 4.506868 2.064246 2.601011 2.110700 4.022490 2.585193 2.548405 4.993631 3.119318 4.031875 3.894926 4.963263 3.515197 4.232679 5.523953 5.998313 6.291585 7.230889 6.575950 6.374502 0.000000 7.459269 2.146610 5.930967 3.595965 3.067352 4.447725 5.534248 5.941033 5.032202 3.238585 4.545859 1.109863 5.722078 2.181525 5.037367 7.003647 3.507722 2.649302 6.429393 7.319289 2.416895 2.881977 4.905931 4.588904 5.440893 6.487234 6.721774 6.579989 2.699733 0.000000 7.095952 2.110952 5.038982 2.903493 2.724451 4.188579 4.812287 5.101414 4.182323 2.677264 3.911798 1.104339 4.921185 2.174186 4.574703 6.207999 2.732888 2.854518 5.904568 6.638287 2.760653 2.171640 4.902875 4.507360 4.461962 5.854045 5.654845 5.953684 2.949300 1.786947 0.000000 6.090517 2.669879 6.815413 5.043841 5.179361 6.692707 7.572061 7.604646 6.355239 3.997557 4.685659 2.167079 6.103557 1.113150 4.419707 7.043954 2.174261 2.163095 5.647889 6.872559 4.667589 5.021185 7.075898 7.027216 7.419478 8.621692 8.232617 8.259324 2.335359 2.564655 3.073401 0.000000 2.878558 2.642385 4.684377 4.229992 5.313785 6.658148 7.143835 6.459759 4.939480 2.825091 2.213732 3.764950 3.484455 3.813075 1.094691 3.929504 3.541373 5.351060 2.144929 3.444709 5.162184 5.635152 6.760468 7.464103 7.246241 8.200745 6.925826 6.899400 1.975846 4.582750 4.331116 3.522155 0.000000 4.975155 5.886275 2.589136 4.833927 6.311190 6.755268 6.312511 4.839034 3.939769 4.647277 3.458852 7.124559 2.164705 7.905964 3.929831 1.094036 7.412557 9.339885 3.428250 2.176326 6.836247 6.905264 6.629891 7.856514 6.671303 7.000539 4.719141 4.838332 6.018756 7.884727 7.022282 8.084343 5.023251 0.000000 5.985438 4.043118 7.230838 5.931818 6.345982 7.866635 8.338951 8.234792 6.982051 4.908612 5.229981 3.527331 6.458928 2.199443 4.803553 7.180512 1.105150 2.837443 5.745216 6.893855 6.228852 5.929720 8.450914 8.278914 7.929287 9.426258 8.564949 9.066322 3.874146 4.355983 3.782218 2.493254 4.035890 8.167653 0.000000 6.557757 3.586368 6.235482 4.845913 5.170593 6.606096 6.900147 6.904167 5.822524 4.157819 4.711892 2.874060 5.753401 2.192959 4.771412 6.668810 1.106924 2.775298 5.830567 6.722416 5.299067 4.580444 7.336403 6.995528 6.360751 7.962166 7.153381 7.839044 3.876259 3.807652 2.597761 3.098309 4.324306 7.543988 1.786829 0.000000 4.822665 2.751724 5.484080 4.417847 5.131199 6.628365 7.003166 6.690611 5.349880 3.307106 3.470644 2.788525 4.671890 2.210929 3.159485 5.422001 1.105134 3.523957 4.189823 5.245169 5.141839 4.911787 7.129909 7.220991 6.712929 8.108057 7.016238 7.468921 2.668339 3.844068 2.991797 2.572449 2.598475 6.408228 1.787840 1.785261 0.000000 8.147798 4.681000 8.539344 6.604603 6.404693 7.832478 8.606186 8.940626 7.909239 5.873531 6.712349 3.507015 8.018072 2.196578 6.585067 9.018232 2.780426 1.104868 7.768053 8.928374 6.033210 5.826827 8.469376 7.905262 8.168663 9.601680 9.449887 9.768120 4.695143 3.692746 3.846969 2.523690 5.759602 9.999987 2.616220 3.073748 3.821416 0.000000 8.521833 4.215742 7.645001 5.575595 5.167875 6.488281 7.161363 7.666241 6.837021 5.186959 6.245442 2.798315 7.391007 2.197585 6.495319 8.548230 2.833558 1.107034 7.767934 8.731334 4.976937 4.399113 7.263667 6.478217 6.620187 8.108563 8.140242 8.560927 4.617094 2.956863 2.673688 3.094723 5.902980 9.429645 3.244977 2.604502 3.829338 1.784624 0.000000 8.545970 4.101694 8.101301 5.873686 5.351560 6.669844 7.662959 8.177717 7.276243 5.352873 6.461913 2.793526 7.749720 2.207695 6.592720 8.914017 3.522496 1.106016 7.914624 9.003976 4.793406 4.849174 7.240870 6.606864 7.346484 8.587876 8.841521 8.917339 4.281604 2.445610 3.261815 2.505433 5.853075 9.864503 3.835058 3.813701 4.387917 1.788514 1.790139 0.000000 2.917736 6.244625 4.584575 6.187305 7.695188 8.494115 8.341277 7.000003 5.782406 5.415341 3.961046 7.540234 3.465210 7.895712 3.450289 2.176303 7.238314 9.419171 2.187902 1.093472 7.968580 8.229736 8.374553 9.560955 8.620240 9.168571 7.012762 7.088352 5.971975 8.388489 7.703748 7.811193 4.328216 2.535670 7.706247 7.630302 6.135242 9.852267 9.729489 10.011245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21ClN2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.885222"
                                 y3="-0.00424"
                                 z3="-0.332026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.390434"
                                 y3="1.421575"
                                 z3="-0.819304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.464224"
                                 y3="-2.657678"
                                 z3="0.477178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.66488"
                                 y3="-0.606035"
                                 z3="-0.190789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.003254"
                                 y3="0.024057"
                                 z3="-0.573923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.115465"
                                 y3="-1.020439"
                                 z3="-0.808117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.188601"
                                 y3="-1.976936"
                                 z3="0.399827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.879865"
                                 y3="-2.786386"
                                 z3="0.498887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.612434"
                                 y3="-1.969163"
                                 z3="0.268863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.441238"
                                 y3="0.090149"
                                 z3="-0.386157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.808653"
                                 y3="-0.623837"
                                 z3="-0.170923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2294"
                                 y3="2.539617"
                                 z3="-0.33758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.732264"
                                 y3="-2.007424"
                                 z3="0.241648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.367484"
                                 y3="3.764172"
                                 z3="0.074024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.099525"
                                 y3="-0.022228"
                                 z3="-0.330307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.943278"
                                 y3="-2.749357"
                                 z3="0.433032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.488609"
                                 y3="3.466345"
                                 z3="1.326726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.276624"
                                 y3="4.994744"
                                 z3="0.298244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.245016"
                                 y3="-0.788477"
                                 z3="-0.130827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.194644"
                                 y3="-2.159551"
                                 z3="0.245129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.855901"
                                 y3="0.643871"
                                 z3="-1.479671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.354794"
                                 y3="0.715794"
                                 z3="0.219193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.905286"
                                 y3="-1.60328"
                                 z3="-1.727251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.080863"
                                 y3="-0.50235"
                                 z3="-0.963192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.344855"
                                 y3="-1.383212"
                                 z3="1.323133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.049006"
                                 y3="-2.66617"
                                 z3="0.311112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.785721"
                                 y3="-3.289727"
                                 z3="1.478841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.885564"
                                 y3="-3.600074"
                                 z3="-0.253914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.48386"
                                 y3="1.717502"
                                 z3="-1.256232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.958974"
                                 y3="2.857705"
                                 z3="-1.111104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.802752"
                                 y3="2.199826"
                                 z3="0.542973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.314288"
                                 y3="3.996383"
                                 z3="-0.774722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.213273"
                                 y3="1.035981"
                                 z3="-0.586437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.846678"
                                 y3="-3.796628"
                                 z3="0.734375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.176942"
                                 y3="4.303123"
                                 z3="1.544341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.160055"
                                 y3="3.323806"
                                 z3="2.212276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.093928"
                                 y3="2.549849"
                                 z3="1.204469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.677555"
                                 y3="5.878344"
                                 z3="0.583027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.000114"
                                 y3="4.804309"
                                 z3="1.114223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.849189"
                                 y3="5.249551"
                                 z3="-0.613082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.119031"
                                 y3="-2.725307"
                                 z3="0.39042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.64829999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21ClN2/c1-11(2)10-19-17-13-5-3-4-6-15(13)20-16-8-7-12(18)9-14(16)17/h7-9,11,19H,3-6,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41ClNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3296370 0.2313381 0.1429478</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= 13861 NPrTT= 69117 LenC2= 12268 LenP2D= 38839.</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= 250 RedAO= T EigKep= 4.83D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.48958544303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.59044538874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100859945713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.81457811657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224132727828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.78577294737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028805169200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85366173074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067888783364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85665426553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002992534793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85685381620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199550672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85692783433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074018129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85693272083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004886501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85695332655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020605720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85695359365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000267102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85695369680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85695395849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85695396804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85695396991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85695397010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85695397011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.85695397017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1228.85695397</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">1.223531337905e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.138814533419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.056081118307e+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=500327048.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209548 IEndB=      209548 NGot=   939524096 MDV=   447103549</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103549 LenY=   447040608</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=  31375 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523432 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=500129541.</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= 31375 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 6.27D+02 1.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.00D+02 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.24D-01 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 6.90D-04 2.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.25D-07 2.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.36D-11 2.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.86D-15 4.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 573 with 126 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 218.35 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">296.426 -1.884 235.962 -0.830 -20.016 122.675</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">535.068 -9.986 445.175 7.516 -70.034 217.144</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">PT3992.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 19:33:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-100.69989 -14.01944 -13.97667 -9.96540 -9.95821 -9.93928 -9.93646 -9.93583 -9.92448 -9.92127 -9.91998 -9.91752 -9.91214 -9.90905 -9.90195 -9.89520 -9.89452 -9.89215 -9.89014 -9.88989 -9.17893 -7.00459 -6.99098 -6.99071 -0.86922 -0.84878 -0.80296 -0.75712 -0.74976 -0.73412 -0.70718 -0.68536 -0.67042 -0.65262 -0.62571 -0.62270 -0.59078 -0.56642 -0.54972 -0.53974 -0.52477 -0.51163 -0.48327 -0.46342 -0.45262 -0.43465 -0.42524 -0.41532 -0.40853 -0.40706 -0.39699 -0.39179 -0.38301 -0.38151 -0.37100 -0.36400 -0.35432 -0.34856 -0.34523 -0.34072 -0.33759 -0.33170 -0.32776 -0.31186 -0.30800 -0.30525 -0.29665 -0.29113 -0.28079 -0.27992 -0.27611 -0.26660 -0.26145 -0.22690 -0.21160 -0.19327 -0.17752</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.07543 -0.04373 -0.01413 -0.01359 0.03947 0.04606 0.06859 0.07867 0.09252 0.10165 0.10722 0.10875 0.11418 0.11576 0.12510 0.13000 0.13423 0.14159 0.14677 0.15105 0.15350 0.15892 0.16084 0.16208 0.16846 0.17060 0.17681 0.18725 0.18865 0.19195 0.19504 0.19904 0.20066 0.21286 0.21401 0.22896 0.23061 0.24074 0.24418 0.25016 0.25703 0.25920 0.26395 0.27112 0.27670 0.28099 0.28739 0.29138 0.29855 0.30526 0.30923 0.31289 0.31870 0.32462 0.33273 0.33910 0.34256 0.34661 0.35922 0.36246 0.36398 0.36713 0.37674 0.38078 0.38372 0.38914 0.39441 0.39647 0.41006 0.41412 0.41845 0.42650 0.43126 0.44390 0.44755 0.45825 0.46213 0.47643 0.48118 0.48460 0.49375 0.50626 0.51052 0.51904 0.52992 0.54315 0.55378 0.56884 0.57129 0.57916 0.61072 0.61584 0.63002 0.64750 0.65523 0.66281 0.69366 0.69462 0.71446 0.72897 0.74236 0.76389 0.77430 0.80025 0.81662 0.83256 0.86224 0.87005 0.89073 0.89672 0.91982 0.93642 0.95233 0.95521 0.95912 0.97067 0.97779 0.99007 1.01716 1.02529 1.03549 1.05472 1.05732 1.07624 1.08118 1.09280 1.11228 1.12097 1.13228 1.14142 1.14923 1.15469 1.17456 1.18464 1.19618 1.20317 1.22569 1.24385 1.26375 1.26860 1.29685 1.31712 1.33582 1.36399 1.43450 1.45508 1.45963 1.50861 1.53391 5.87834 5.91136 5.91553 8.82743 22.30022 22.46882 22.49097 22.55324 22.56443 22.59835 22.61677 22.62959 22.63220 22.64059 22.65751 22.68228 22.69526 22.70319 22.71880 22.78214 22.80588 31.52965 31.59680 217.73105</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.073991 -0.432513 -0.016313 0.139407 -0.478162 -0.434875 -0.411263 -0.467313 -0.092120 0.249940 0.294313 -0.314084 -0.128698 -0.107269 -0.302437 -0.309388 -0.690128 -0.695828 -0.184336 -0.239275 0.233751 0.203963 0.207434 0.205819 0.201405 0.213971 0.242901 0.230979 0.287360 0.207568 0.210624 0.193587 0.221714 0.267504 0.219125 0.208234 0.235695 0.221885 0.208128 0.215574 0.257110</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.073991 -0.145153 -0.016313 0.139407 -0.040448 -0.021621 0.004113 0.006567 -0.092120 0.249940 0.294313 0.104108 -0.128698 0.086318 -0.080723 -0.041884 -0.027074 -0.050241 -0.184336 0.017836</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.17160219e+00 1.36723561e+00 -1.78887175e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.96426051e+02 -1.88444972e+00 2.35962158e+02 -8.30384810e-01 -2.00158468e+01 1.22674941e+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">-13.3676 -9.1795 -0.0019 0.0015 0.0015 5.0325 18.2826 32.6714 42.2511</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">15.9713 32.5576 42.1406 64.8865 79.4766 102.5067 133.8660 149.3665 178.6070 187.9325 191.9698 219.1349 236.0453 268.7989 279.3675 288.8024 325.5481 331.2281 355.1495 373.9349 393.1311 420.6006 429.9649 445.1121 457.0092 502.0561 503.7271 519.2252 552.4656 602.5471 610.2806 640.6504 659.5995 681.9002 697.8412 769.2908 813.1247 823.3648 828.6061 833.8036 852.5942 866.4756 889.3625 909.1998 915.2298 921.0214 934.4510 946.4571 961.8788 969.4763 986.8585 1027.0740 1072.1836 1079.2217 1094.8895 1116.9596 1125.4567 1132.1945 1140.3362 1153.9277 1164.4864 1180.1299 1183.6626 1231.7075 1239.6142 1250.6322 1257.9957 1276.3445 1281.2716 1305.5861 1325.2994 1330.1496 1338.2648 1340.3680 1349.8778 1353.1481 1378.9500 1388.8732 1393.4276 1399.8505 1402.1913 1423.3869 1449.6187 1456.3219 1464.9587 1466.6556 1467.9292 1472.0946 1477.0974 1481.8054 1482.0242 1487.8133 1505.3135 1543.1349 1569.3428 1606.0061 2941.0424 2951.3777 2960.1239 2972.0663 2976.1251 2977.2078 2979.7689 2980.5982 3016.9615 3038.2302 3041.9120 3050.9918 3055.7836 3063.8066 3071.9667 3076.5229 3080.2887 3142.9231 3156.0279 3177.5838 3536.8859</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">2.8318 3.7009 4.3083 3.8273 2.8582 2.6410 3.6608 5.4236 3.4473 2.4935 1.4033 2.2237 1.2397 3.8162 3.5022 3.4937 4.6490 2.0703 5.5101 2.4206 2.3082 4.0814 2.4707 3.9949 3.5278 1.7630 1.9739 4.0080 3.9117 4.0113 4.4976 4.0731 5.7724 4.9595 4.6355 2.5064 2.9928 3.5501 1.5457 1.7673 1.8318 3.2654 1.9483 1.6157 1.2582 1.7531 2.0092 1.8368 1.6270 1.3384 2.7089 3.8054 2.1231 1.8856 1.5922 1.6778 2.6076 1.1999 2.1173 2.0850 1.6620 1.9260 2.3246 2.3317 1.2732 1.2819 1.4194 1.4155 1.9830 1.5804 1.8037 1.4538 1.4771 1.4256 1.5065 1.5320 1.2133 3.7166 2.0568 1.6306 4.5984 3.2032 1.1906 1.5232 1.2952 1.1325 1.0779 1.0949 1.1004 1.0876 1.0826 1.0563 2.9078 5.8064 5.6487 6.9227 1.0832 1.0635 1.0664 1.0358 1.0368 1.0645 1.0614 1.0650 1.0943 1.0944 1.1001 1.1023 1.0967 1.0995 1.0982 1.1000 1.0990 1.0905 1.0880 1.0981 1.0746</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0004 0.0023 0.0045 0.0095 0.0106 0.0164 0.0387 0.0713 0.0648 0.0519 0.0305 0.0629 0.0407 0.1625 0.1610 0.1717 0.2903 0.1338 0.4095 0.1994 0.2102 0.4254 0.2691 0.4663 0.4341 0.2618 0.2951 0.6366 0.7034 0.8581 0.9869 0.9850 1.4797 1.3587 1.3300 0.8739 1.1659 1.4180 0.6253 0.7239 0.7846 1.4445 0.9080 0.7869 0.6209 0.8762 1.0337 0.9694 0.8869 0.7411 1.5544 2.3652 1.4380 1.2939 1.1246 1.2333 1.9460 0.9062 1.6222 1.6358 1.3278 1.5804 1.9189 2.0842 1.1527 1.1813 1.3234 1.3586 1.9180 1.5872 1.8665 1.5155 1.5586 1.5091 1.6174 1.6527 1.3592 4.2240 2.3529 1.8826 5.3269 3.8237 1.4741 1.9034 1.6377 1.4353 1.3684 1.3980 1.4145 1.4070 1.4010 1.3776 3.8822 8.1464 8.1966 10.5201 5.5201 5.4581 5.5055 5.3909 5.4105 5.5593 5.5527 5.5746 5.8683 5.9522 5.9975 6.0455 6.0339 6.0810 6.1063 6.1341 6.1438 6.3469 6.3848 6.5329 7.9200</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.2172 0.1248 0.3734 0.0980 0.1760 0.8660 0.6945 0.2630 2.3400 1.7682 0.4820 2.0570 0.6157 3.2172 0.9344 0.7554 1.4492 0.9393 4.9789 4.5189 2.1394 1.8379 1.0167 3.7786 1.3301 53.6945 40.7106 9.7800 16.6417 3.2134 9.2817 9.7234 18.1918 12.2376 6.2288 1.2133 2.0944 9.8283 16.6122 45.8939 5.1355 12.1977 6.7692 4.6780 6.6857 16.4212 18.9091 5.8246 1.6120 0.6234 8.2145 10.6837 21.9813 0.3580 0.4388 11.0999 26.7904 2.5501 3.2218 28.4395 3.3843 14.5870 2.6711 2.6120 7.1011 0.7114 4.0499 1.5899 0.2382 3.3585 4.6447 11.7261 3.7458 5.4471 11.8814 1.9701 9.2534 8.1223 94.6936 16.4172 49.2871 19.7000 29.0489 23.5707 17.1352 13.2905 16.0231 15.0825 2.8208 46.5785 13.3199 21.1534 276.3105 63.9925 61.3505 10.6275 28.1858 16.5734 85.5552 43.2951 20.1322 44.4269 31.9137 13.9654 25.4392 39.5107 62.1097 48.3932 15.3282 20.5954 69.6214 15.6769 64.7737 7.9950 0.3081 7.2173 12.4191</array>
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