<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.30093"
                        y3="0.51524"
                        z3="0.10495"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.6542"
                        y3="-1.19051"
                        z3="0.10231"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.4770"
                        y3="1.6282"
                        z3="0.15156"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.22363"
                        y3="1.98319"
                        z3="-0.69595"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.78199"
                        y3="0.13728"
                        z3="0.01323"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.06268"
                        y3="1.08569"
                        z3="-0.4127"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.72571"
                        y3="-0.7914"
                        z3="-0.1237"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.63981"
                        y3="2.50062"
                        z3="-0.35424"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.21635"
                        y3="1.92296"
                        z3="1.63906"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.32376"
                        y3="-0.31697"
                        z3="-0.14096"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.09799"
                        y3="-0.33909"
                        z3="0.06381"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.23585"
                        y3="1.52894"
                        z3="-0.42289"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.00626"
                        y3="-2.16295"
                        z3="-0.23576"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30472"
                        y3="0.61334"
                        z3="-0.16754"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97105"
                        y3="-0.74606"
                        z3="0.09207"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.37044"
                        y3="-1.70578"
                        z3="-0.0471"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.32521"
                        y3="-2.61943"
                        z3="-0.20175"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.67619"
                        y3="1.00764"
                        z3="-0.16234"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.00891"
                        y3="-1.70164"
                        z3="0.35563"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.63518"
                        y3="0.05994"
                        z3="0.09402"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.32138"
                        y3="-1.30396"
                        z3="0.35635"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.95684"
                        y3="3.0453"
                        z3="-0.52878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.47628"
                        y3="1.90459"
                        z3="-1.77684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.53407"
                        y3="2.38347"
                        z3="0.26892"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.37912"
                        y3="3.56434"
                        z3="-0.33541"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.91972"
                        y3="2.24554"
                        z3="-1.38245"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.35614"
                        y3="1.35486"
                        z3="2.01474"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.00945"
                        y3="2.98363"
                        z3="1.81082"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.07843"
                        y3="1.64861"
                        z3="2.25731"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.92658"
                        y3="0.35622"
                        z3="0.19384"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.47721"
                        y3="2.57263"
                        z3="-0.62248"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.18299"
                        y3="-2.87473"
                        z3="-0.34242"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.40063"
                        y3="-2.05705"
                        z3="-0.01117"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.53517"
                        y3="-3.68354"
                        z3="-0.29034"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.93784"
                        y3="2.04652"
                        z3="-0.36052"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.72055"
                        y3="-2.73659"
                        z3="0.55249"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.12945"
                        y3="-2.00944"
                        z3="0.55364"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C19H16ClN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.66299999999984</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/C19H16ClN/c1-19(2)11-13-9-12-10-14(20)7-8-17(12)21-18(13)15-5-3-4-6-16(15)19/h3-10H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,13,11,21,19,12,18,4,14,6,20,7,5,15,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s1s18;s19s20;s4;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s16;s17;s18;s19;s21;/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-28300.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=000288810.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">20 10 15 4 5 8 9 6 22 23 7 11 10 12 10 13 24 25 26 27 28 29 16 30 14 31 17 32 15 18 19 17 33 34 20 35 21 36 21 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.7269 1.3337 1.3899 1.5541 1.5281 1.5392 1.5387 1.4945 1.1078 1.1128 1.4131 1.4005 1.4524 1.3721 1.4801 1.4044 1.0962 1.0954 1.0957 1.0972 1.0942 1.0958 1.398 1.0895 1.4304 1.0897 1.3961 1.0935 1.4236 1.427 1.4352 1.3969 1.089 1.0882 1.3724 1.0895 1.3714 1.0923 1.4239 1.0907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 4 4 4 5 5 8 3 3 3 6 6 22 3 3 7 4 4 10 5 5 10 3 3 3 24 24 25 3 3 3 27 27 28 2 2 6 5 5 16 6 6 14 7 7 17 12 12 15 2 2 14 11 11 17 13 13 16 14 14 20 15 15 21 1 1 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">15 5 8 9 8 9 9 6 22 23 22 23 23 7 11 11 10 12 12 10 13 13 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 16 30 30 14 31 31 17 32 32 15 18 18 14 19 19 17 33 33 16 34 34 20 35 35 21 36 36 18 21 21 20 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">118.9453 109.5402 107.4942 110.2933 111.8698 107.9527 109.6995 112.7036 109.3253 109.2966 111.1055 108.5445 105.6036 120.0521 121.0746 118.8393 118.4105 122.6658 118.9134 119.8991 120.0141 120.0859 111.6482 111.4067 111.6786 106.7479 107.4668 107.6374 111.3853 111.6826 111.3596 107.4524 107.0976 107.6311 122.335 118.8476 118.8158 120.8503 120.1261 119.0234 119.9381 121.3585 118.7033 120.4033 119.5423 120.0527 117.946 122.816 119.238 121.9219 118.0927 119.9853 120.1583 119.8069 120.0348 119.7192 120.0002 120.2798 118.7789 119.5785 121.6426 119.941 118.2337 121.8253 119.5475 117.6422 122.8103 119.2466 121.438 119.3154</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">15 15 10 10 5 5 5 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 22 22 23 23 3 3 11 11 3 3 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 10 10 5 5 30 30 6 6 31 31 7 7 32 32 12 12 18 18 12 12 15 15 2 2 14 14 11 11 33 33 14 14 35 35 15 15 36 36 1 1 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">10 10 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">6 7 14 19 6 22 23 6 22 23 6 22 23 7 11 7 11 7 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 12 10 12 10 12 10 13 10 13 16 30 16 30 2 7 2 7 14 31 14 31 2 6 2 6 17 32 17 32 17 33 17 33 15 18 15 18 16 34 16 34 2 19 2 19 20 35 20 35 21 36 21 36 13 34 13 34 1 21 1 21 20 37 20 37 19 37 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-0.1957 -179.7366 0.1326 -179.9751 -51.3633 -175.4442 69.4182 -173.1186 62.8005 -52.3372 67.3188 -56.762 -171.8997 34.4 -147.744 153.4892 -28.6548 -85.7224 92.1336 -173.8692 -54.6207 65.7805 65.8397 -174.9119 -54.5106 -53.9287 65.3198 -174.2789 -58.6959 61.4572 -178.1795 60.9516 -178.8952 -58.5319 -176.9136 -56.7605 63.6029 36.6201 -144.564 159.7138 -21.4703 -84.5905 94.2254 -0.3608 179.2887 -178.2645 1.385 -179.2216 0.6017 -1.3402 178.4832 179.0129 -1.446 0.1516 179.6927 -178.8479 1.17 -0.0376 179.9802 161.5712 -17.9861 -18.078 162.3647 -0.5337 179.9374 179.1151 -0.4138 0.4329 -179.6544 -179.3924 0.5203 -0.0204 -179.9654 179.9622 0.0172 -0.39 179.9273 179.1365 -0.5462 -0.0245 -179.9148 179.9226 0.0323 179.9385 -0.067 -0.0059 179.9886 -179.9293 0.0244 -0.0349 179.9189 0.4455 -179.8727 -179.467 0.2148 179.9905 -0.0189 -0.0039 179.9867 0.0107 179.9958 -179.9413 0.0438 -179.9926 0.0219 0.0167 -179.9688</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 66918 LenC2= 11519 LenP2D= 37404.</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= 3.73D-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 5 out of a maximum of 222</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="105">0.00254 0.00273 0.00664 0.01098 0.01275 0.01456 0.01491 0.01601 0.01701 0.01734 0.01760 0.01835 0.01944 0.01958 0.02076 0.02078 0.02087 0.02095 0.02103 0.02115 0.02121 0.02124 0.02136 0.02170 0.02191 0.02284 0.03815 0.04693 0.05292 0.05414 0.05497 0.05554 0.05565 0.05827 0.07455 0.09423 0.09709 0.13246 0.14291 0.15690 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.16080 0.16252 0.16411 0.17578 0.21690 0.22003 0.22486 0.22652 0.23771 0.24325 0.24798 0.24902 0.24964 0.25186 0.25307 0.26471 0.27012 0.28631 0.28761 0.31854 0.32183 0.32275 0.32863 0.33558 0.34026 0.34147 0.34158 0.34224 0.34262 0.34301 0.34410 0.34555 0.34728 0.34848 0.34862 0.34931 0.35018 0.35196 0.35503 0.38060 0.38856 0.39660 0.40030 0.41205 0.41852 0.42224 0.44596 0.45480 0.45599 0.46071 0.47015 0.48347 0.49751 0.51602 0.56254</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.40755759D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00089394 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000087 0.00000070</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="217">3.44835 2.56003 2.61348 2.94438 2.91748 2.92813 2.94674 2.86014 2.09182 2.09947 2.70455 2.67501 2.73789 2.63284 2.80681 2.68359 2.08718 2.09002 2.08917 2.08693 2.09164 2.08778 2.66945 2.06839 2.70784 2.07308 2.65912 2.06759 2.73980 2.70288 2.70683 2.67377 2.07108 2.07006 2.63089 2.06869 2.63973 2.06724 2.69458 2.06687 2.07079 1.89450 1.88619 1.91947 1.96694 1.89551 1.90114 1.97675 1.91117 1.88599 1.92379 1.89806 1.86428 2.09131 2.12470 2.06535 2.06488 2.14887 2.06870 2.10247 2.09421 2.08646 1.95320 1.91519 1.94681 1.86871 1.88962 1.88747 1.94852 1.92560 1.92711 1.88860 1.88258 1.88970 2.14302 2.06567 2.07448 2.11887 2.08907 2.07525 2.10062 2.09660 2.08592 2.10880 2.05433 2.12005 2.04648 2.14882 2.08787 2.13636 2.06921 2.07759 2.09358 2.09129 2.09832 2.08551 2.09790 2.09977 2.07659 2.09756 2.10904 2.10883 2.05809 2.11626 2.08243 2.06190 2.13886 2.07662 2.11431 2.09226 0.01409 -3.13312 0.01070 -3.13926 -0.90620 -3.06106 1.19765 -3.04458 1.08375 -0.94073 1.16527 -0.98959 -3.01406 0.62684 -2.58077 2.71544 -0.49216 -1.45969 1.61588 -3.01094 -0.93906 1.15222 1.17884 -3.03246 -0.94118 -0.92599 1.14590 -3.04601 -1.02275 1.07802 -3.11694 1.04811 -3.13431 -1.04608 -3.08689 -0.98612 1.10211 0.66173 -2.52158 2.80963 -0.37368 -1.43527 1.66461 -0.06125 3.06974 -3.13906 -0.00807 -3.07566 0.06626 0.00087 -3.14040 3.07353 -0.06242 -0.02830 3.11893 -3.08257 0.04860 0.01722 -3.13480 2.89233 -0.25465 -0.23870 2.89750 0.00826 -3.13012 3.13934 0.00096 0.00631 -3.13582 -3.13560 0.00545 0.00553 3.14042 -3.12570 0.00919 -0.00103 3.13750 3.13722 -0.00742 -0.02046 3.12954 3.12759 -0.00560 -3.13078 0.00806 0.00396 -3.14039 -3.13025 0.00769 0.00326 3.14120 -0.00621 3.13844 3.13593 -0.00261 3.14148 0.00006 0.00266 -3.13876 0.00069 3.14061 -3.13713 0.00279 3.13933 -0.00062 -0.00243 3.14081</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="217">0.00007 -0.00032 -0.00012 -0.00031 0.00015 -0.00022 -0.00014 -0.00010 0.00000 0.00012 -0.00008 0.00012 0.00007 -0.00016 -0.00021 -0.00010 -0.00005 -0.00007 0.00001 0.00006 -0.00009 -0.00002 -0.00003 -0.00010 -0.00004 -0.00002 -0.00001 -0.00001 -0.00016 0.00028 0.00009 -0.00005 -0.00002 -0.00002 -0.00023 -0.00008 -0.00009 0.00001 0.00012 -0.00007 0.00014 0.00029 -0.00026 -0.00030 0.00035 -0.00025 0.00015 -0.00009 -0.00022 0.00035 0.00022 0.00013 -0.00041 -0.00008 0.00014 -0.00010 -0.00005 -0.00010 0.00014 -0.00015 0.00017 -0.00002 0.00031 0.00011 -0.00007 -0.00017 -0.00019 -0.00001 -0.00019 0.00047 0.00015 -0.00019 -0.00020 -0.00006 -0.00017 -0.00002 0.00020 -0.00006 0.00021 -0.00015 -0.00008 0.00015 -0.00007 -0.00008 0.00037 -0.00029 -0.00001 0.00017 -0.00016 0.00001 -0.00035 0.00035 0.00009 0.00006 -0.00014 -0.00002 0.00002 -0.00001 -0.00025 0.00005 0.00020 -0.00017 -0.00013 0.00030 -0.00027 -0.00017 0.00044 -0.00021 0.00005 0.00016 -0.00049 -0.00030 -0.00018 0.00016 0.00017 0.00011 0.00052 -0.00027 -0.00033 0.00007 -0.00013 -0.00019 0.00021 -0.00034 -0.00110 -0.00025 -0.00101 -0.00001 -0.00077 0.00239 0.00245 0.00247 0.00199 0.00205 0.00206 0.00197 0.00204 0.00205 -0.00090 -0.00094 -0.00062 -0.00087 -0.00091 -0.00060 -0.00051 -0.00055 -0.00023 -0.00029 -0.00040 -0.00047 -0.00058 -0.00077 -0.00087 0.00064 -0.00003 0.00137 0.00069 0.00011 -0.00013 -0.00064 -0.00088 0.00063 0.00044 0.00074 0.00054 -0.00018 -0.00022 -0.00030 -0.00033 -0.00080 -0.00062 -0.00013 0.00005 -0.00013 -0.00020 -0.00080 -0.00087 0.00002 0.00014 0.00026 0.00038 -0.00032 0.00000 -0.00028 0.00003 -0.00050 -0.00007 -0.00043 0.00000 0.00058 0.00024 0.00028 -0.00006 -0.00035 -0.00022 -0.00002 0.00010 -0.00025 -0.00020 0.00007 0.00012 0.00056 0.00013 0.00043 0.00000 0.00009 0.00010 -0.00004 -0.00003 0.00000 0.00013 -0.00005 0.00008 -0.00008 -0.00020 -0.00009 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="217">3.44841 2.55971 2.61336 2.94407 2.91763 2.92791 2.94660 2.86004 2.09182 2.09959 2.70446 2.67513 2.73796 2.63268 2.80660 2.68349 2.08713 2.08995 2.08918 2.08700 2.09155 2.08776 2.66942 2.06828 2.70780 2.07305 2.65911 2.06758 2.73964 2.70315 2.70692 2.67372 2.07106 2.07004 2.63066 2.06861 2.63964 2.06725 2.69470 2.06680 2.07093 1.89479 1.88593 1.91917 1.96729 1.89525 1.90129 1.97666 1.91095 1.88635 1.92401 1.89818 1.86387 2.09123 2.12484 2.06525 2.06483 2.14878 2.06884 2.10232 2.09438 2.08644 1.95351 1.91531 1.94674 1.86854 1.88944 1.88746 1.94833 1.92608 1.92726 1.88841 1.88238 1.88963 2.14285 2.06564 2.07468 2.11881 2.08928 2.07510 2.10054 2.09675 2.08585 2.10872 2.05469 2.11977 2.04647 2.14898 2.08772 2.13637 2.06885 2.07793 2.09367 2.09134 2.09817 2.08550 2.09793 2.09976 2.07633 2.09761 2.10924 2.10866 2.05796 2.11656 2.08215 2.06173 2.13930 2.07641 2.11436 2.09242 0.01360 -3.13342 0.01052 -3.13910 -0.90604 -3.06095 1.19817 -3.04485 1.08342 -0.94065 1.16513 -0.98978 -3.01385 0.62650 -2.58187 2.71519 -0.49317 -1.45970 1.61512 -3.00855 -0.93660 1.15469 1.18082 -3.03041 -0.93912 -0.92401 1.14793 -3.04396 -1.02365 1.07708 -3.11756 1.04724 -3.13522 -1.04667 -3.08739 -0.98666 1.10188 0.66144 -2.52198 2.80916 -0.37426 -1.43604 1.66373 -0.06060 3.06970 -3.13769 -0.00738 -3.07555 0.06613 0.00023 -3.14128 3.07415 -0.06199 -0.02756 3.11948 -3.08275 0.04838 0.01693 -3.13513 2.89153 -0.25527 -0.23883 2.89755 0.00813 -3.13032 3.13854 0.00009 0.00633 -3.13568 -3.13534 0.00583 0.00521 3.14042 -3.12598 0.00923 -0.00154 3.13743 3.13679 -0.00743 -0.01988 3.12978 3.12787 -0.00566 -3.13112 0.00784 0.00394 -3.14028 -3.13051 0.00748 0.00333 3.14132 -0.00565 3.13857 3.13636 -0.00260 3.14157 0.00016 0.00262 -3.13879 0.00069 3.14074 -3.13718 0.00287 3.13925 -0.00082 -0.00252 3.14059</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000160 0.000031 0.004366 0.000894</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">-6.011617e-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">20 10 15 4 5 8 9 6 22 23 7 11 10 12 10 13 24 25 26 27 28 29 16 30 14 31 17 32 15 18 19 17 33 34 20 35 21 36 21 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8248 1.3547 1.383 1.5581 1.5439 1.5495 1.5593 1.5135 1.1069 1.111 1.4312 1.4156 1.4488 1.3932 1.4853 1.4201 1.1045 1.106 1.1055 1.1044 1.1068 1.1048 1.4126 1.0945 1.4329 1.097 1.4071 1.0941 1.4498 1.4303 1.4324 1.4149 1.096 1.0954 1.3922 1.0947 1.3969 1.0939 1.4259 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 4 4 4 5 5 8 3 3 3 6 6 22 3 3 7 4 4 10 5 5 10 3 3 3 24 24 25 3 3 3 27 27 28 2 2 6 5 5 16 6 6 14 7 7 17 12 12 15 2 2 14 11 11 17 13 13 16 14 14 20 15 15 21 1 1 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">15 5 8 9 8 9 9 6 22 23 22 23 23 7 11 11 10 12 12 10 13 13 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 16 30 30 14 31 31 17 32 32 15 18 18 14 19 19 17 33 33 16 34 34 20 35 35 21 36 36 18 21 21 20 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">118.6474 108.5469 108.0707 109.9775 112.6975 108.6044 108.9272 113.2594 109.5018 108.0594 110.2249 108.7506 106.8154 119.8233 121.7361 118.3359 118.3087 123.1215 118.528 120.4627 119.9892 119.5453 111.9103 109.7325 111.5442 107.0691 108.2674 108.1442 111.6418 110.329 110.4154 108.2089 107.8639 108.2716 122.7861 118.3541 118.859 121.4023 119.6947 118.9031 120.3568 120.1261 119.5145 120.8254 117.7042 121.4702 117.2546 123.1181 119.6262 122.4047 118.5567 119.0369 119.9535 119.8218 120.2246 119.4911 120.201 120.3077 118.9798 120.1811 120.8389 120.8272 117.9196 121.2528 119.3144 118.1379 122.5477 118.9814 121.1408 119.8777</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">15 15 10 10 5 5 5 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 22 22 23 23 3 3 11 11 3 3 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 10 10 5 5 30 30 6 6 31 31 7 7 32 32 12 12 18 18 12 12 15 15 2 2 14 14 11 11 33 33 14 14 35 35 15 15 36 36 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">10 10 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">6 7 14 19 6 22 23 6 22 23 6 22 23 7 11 7 11 7 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 12 10 12 10 12 10 13 10 13 16 30 16 30 2 7 2 7 14 31 14 31 2 6 2 6 17 32 17 32 17 33 17 33 15 18 15 18 16 34 16 34 2 19 2 19 20 35 20 35 21 36 21 36 13 34 13 34 1 21 1 21 20 37 20 37 19 37 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">0.8071 -179.5145 0.6129 -179.8665 -51.9217 -175.3859 68.6202 -174.4415 62.0943 -53.8996 66.765 -56.6991 -172.693 35.9153 -147.8671 155.5835 -28.1989 -83.6343 92.5833 -172.5144 -53.8041 66.0174 67.5423 -173.7473 -53.9259 -53.0552 65.6552 -174.5234 -58.5992 61.766 -178.5873 60.0521 -179.5827 -59.9359 -176.8656 -56.5004 63.1464 37.9141 -144.4761 160.98 -21.4101 -82.235 95.3749 -3.5092 175.8829 -179.8546 -0.4625 -176.2221 3.7965 0.0498 -179.9316 176.1001 -3.5767 -1.6215 178.7017 -176.618 2.7844 0.9868 -179.6107 165.7181 -14.5906 -13.6767 166.0145 0.4732 -179.3427 179.8709 0.055 0.3616 -179.6693 -179.6568 0.3122 0.3167 179.9328 -179.0894 0.5267 -0.0593 179.7657 179.7496 -0.4254 -1.1722 179.3094 179.1977 -0.3207 -179.3804 0.4617 0.227 -179.9309 -179.3503 0.4405 0.1868 179.9775 -0.3556 179.8195 179.6754 -0.1494 179.9936 0.0034 0.1526 -179.8377 0.0394 179.9438 -179.7443 0.1601 179.8702 -0.0355 -0.1394</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.300935"
                                 y3="0.515241"
                                 z3="0.104946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.654203"
                                 y3="-1.190508"
                                 z3="0.102314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.477004"
                                 y3="1.628202"
                                 z3="0.151556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.223632"
                                 y3="1.98319"
                                 z3="-0.695954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.781989"
                                 y3="0.137278"
                                 z3="0.013229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.062675"
                                 y3="1.085688"
                                 z3="-0.412702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.725709"
                                 y3="-0.7914"
                                 z3="-0.123696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.639811"
                                 y3="2.50062"
                                 z3="-0.354238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.216348"
                                 y3="1.922955"
                                 z3="1.639064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.323761"
                                 y3="-0.316974"
                                 z3="-0.140959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.097988"
                                 y3="-0.339085"
                                 z3="0.063808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.235845"
                                 y3="1.528943"
                                 z3="-0.422889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.006256"
                                 y3="-2.162949"
                                 z3="-0.235761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.304721"
                                 y3="0.613336"
                                 z3="-0.167536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.971048"
                                 y3="-0.746064"
                                 z3="0.092074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.370441"
                                 y3="-1.70578"
                                 z3="-0.047098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.325209"
                                 y3="-2.619434"
                                 z3="-0.201748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.67619"
                                 y3="1.00764"
                                 z3="-0.162344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.008908"
                                 y3="-1.701637"
                                 z3="0.355631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.635175"
                                 y3="0.059943"
                                 z3="0.094015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.321379"
                                 y3="-1.303962"
                                 z3="0.356346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.956842"
                                 y3="3.045304"
                                 z3="-0.528777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.476279"
                                 y3="1.904589"
                                 z3="-1.776835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.534074"
                                 y3="2.383465"
                                 z3="0.268915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.379115"
                                 y3="3.564342"
                                 z3="-0.335412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.919715"
                                 y3="2.245542"
                                 z3="-1.382449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.356135"
                                 y3="1.354858"
                                 z3="2.014736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.009454"
                                 y3="2.983627"
                                 z3="1.810817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.078434"
                                 y3="1.648611"
                                 z3="2.257313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.926583"
                                 y3="0.35622"
                                 z3="0.193842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.47721"
                                 y3="2.572627"
                                 z3="-0.622483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.182991"
                                 y3="-2.87473"
                                 z3="-0.342422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.400632"
                                 y3="-2.057053"
                                 z3="-0.011174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.535167"
                                 y3="-3.683535"
                                 z3="-0.290343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.937839"
                                 y3="2.046519"
                                 z3="-0.360515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.720546"
                                 y3="-2.736589"
                                 z3="0.552487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.129445"
                                 y3="-2.00944"
                                 z3="0.553641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H16ClN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.66299999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16ClN/c1-19(2)11-13-9-12-10-14(20)7-8-17(12)21-18(13)15-5-3-4-6-16(15)19/h3-10H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,13,11,21,19,12,18,4,14,6,20,7,5,15,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s1s18;s19s20;s4;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.898743 0.000000 8.848337 4.213313 0.000000 7.708140 3.773043 1.554101 0.000000 9.091247 3.684884 1.528072 2.517699 0.000000 6.410063 2.441357 2.538049 1.494511 2.911283 0.000000 8.135515 2.423706 2.548467 2.877136 1.413124 2.524414 0.000000 10.147463 5.680794 1.539175 2.494479 2.540920 3.847253 3.815014 0.000000 8.768083 4.505032 1.538669 2.537996 2.480309 3.090156 3.273495 2.516584 0.000000 6.681291 1.333663 2.916458 2.531510 2.504597 1.452402 1.480147 4.356663 3.430401 0.000000 10.434039 4.828014 2.550590 3.772548 1.400476 4.305902 2.422283 2.906650 3.337488 3.779842 0.000000 5.192431 2.830116 3.758336 2.515936 4.274333 1.372127 3.774164 4.972011 4.040363 2.432954 5.672405 0.000000 8.734884 2.852714 3.839849 4.244378 2.440246 3.789783 1.404426 4.942814 4.500413 2.499480 2.791337 4.916940 0.000000 4.006694 2.459854 4.898639 3.821649 5.112135 2.426476 4.268439 6.239724 5.041723 2.788387 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7239092 0.1430673 0.1234971</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <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="|"
                            dictRef="cc:occupation"
                            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>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     </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>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2047 -0.1967 -1.4632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2462 9.2489 -7.0027 -3.2047 -0.1967 -1.4632</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-208.4399 -39.9174 -7.6877 -28.4767 -36.8466 5.5488 -32.4151 -4.9166 -6.0743 -8.7475</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9086.9694 -1752.7459 -361.0419 -81.6865 -51.5363 23.1104 -5.3428 -41.9016 -2.3775 -1665.4165 -1617.8673 -395.6809 -23.3414 -1.7625 -24.7945</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="6.438713"
                                 y3="0.527908"
                                 z3="0.111441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.667461"
                                 y3="-1.2137"
                                 z3="0.076478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.511533"
                                 y3="1.651602"
                                 z3="0.140494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.238704"
                                 y3="1.994155"
                                 z3="-0.690307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.8091"
                                 y3="0.144763"
                                 z3="-0.015725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.063218"
                                 y3="1.091858"
                                 z3="-0.382339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.727935"
                                 y3="-0.788486"
                                 z3="-0.107477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.671203"
                                 y3="2.545722"
                                 z3="-0.366121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.260637"
                                 y3="1.955344"
                                 z3="1.649254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3215"
                                 y3="-0.311545"
                                 z3="-0.131625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.13167"
                                 y3="-0.359305"
                                 z3="0.007023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.257015"
                                 y3="1.5369"
                                 z3="-0.376262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.995877"
                                 y3="-2.181963"
                                 z3="-0.163142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.330654"
                                 y3="0.615883"
                                 z3="-0.147542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.978781"
                                 y3="-0.774394"
                                 z3="0.065405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.391962"
                                 y3="-1.746229"
                                 z3="-0.057476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.317829"
                                 y3="-2.663555"
                                 z3="-0.13926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.706109"
                                 y3="1.007775"
                                 z3="-0.130122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.023051"
                                 y3="-1.730431"
                                 z3="0.282768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.681062"
                                 y3="0.03807"
                                 z3="0.087558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.363163"
                                 y3="-1.336418"
                                 z3="0.294788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.96239"
                                 y3="3.05299"
                                 z3="-0.523441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.493096"
                                 y3="1.894246"
                                 z3="-1.767155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.571477"
                                 y3="2.450846"
                                 z3="0.266652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.364133"
                                 y3="3.607819"
                                 z3="-0.336635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.95099"
                                 y3="2.296989"
                                 z3="-1.406348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.403794"
                                 y3="1.380809"
                                 z3="2.043379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.051283"
                                 y3="3.032393"
                                 z3="1.795033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.150298"
                                 y3="1.691177"
                                 z3="2.248684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.975313"
                                 y3="0.334659"
                                 z3="0.075618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.482108"
                                 y3="2.595319"
                                 z3="-0.556672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.141059"
                                 y3="-2.862369"
                                 z3="-0.221777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.426457"
                                 y3="-2.107858"
                                 z3="-0.043433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.512924"
                                 y3="-3.740429"
                                 z3="-0.186575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.981977"
                                 y3="2.055208"
                                 z3="-0.288743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.736924"
                                 y3="-2.774238"
                                 z3="0.441821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.164561"
                                 y3="-2.061914"
                                 z3="0.461181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H16ClN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.66299999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16ClN/c1-19(2)11-13-9-12-10-14(20)7-8-17(12)21-18(13)15-5-3-4-6-16(15)19/h3-10H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,13,11,21,19,12,18,4,14,6,20,7,5,15,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s1s18;s19s20;s4;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.028413 0.000000 9.020556 4.280194 0.000000 7.857189 3.809431 1.558096 0.000000 9.256620 3.733685 1.543863 2.518225 0.000000 6.544996 2.461707 2.565329 1.513523 2.927672 0.000000 8.274959 2.439789 2.574790 2.884810 1.431185 2.526365 0.000000 10.320370 5.757878 1.549498 2.515228 2.574996 3.889928 3.867832 0.000000 8.948806 4.592410 1.559348 2.553310 2.520153 3.114743 3.301284 2.529818 0.000000 6.816468 1.354709 2.953682 2.543549 2.531760 1.448829 1.485300 4.409022 3.474272 0.000000 10.608065 4.875087 2.585808 3.793981 1.415554 4.337024 2.444432 2.964869 3.399307 3.812991 0.000000 5.301501 2.849272 3.805541 2.556623 4.312925 1.393239 3.793361 5.030423 4.080647 2.443011 5.725419 0.000000 8.863470 2.843998 3.879989 4.276819 2.469153 3.808033 1.420095 5.019853 4.524620 2.510577 2.812943 4.945368 0.000000 4.117154 2.482694 4.960086 3.864524 5.162984 2.452000 4.294881 6.308275 5.109068 2.809679 6.537317 1.432929 5.152384 0.000000 4.646407 1.382994 5.104313 4.311401 4.875986 2.802344 3.710772 6.567473 5.285141 2.354643 6.124812 2.461320 4.222724 1.449838 0.000000 11.068142 5.089135 3.888504 4.932949 2.466383 5.186357 2.831398 4.362981 4.599687 4.316536 1.412611 6.541522 2.437674 7.126097 6.445614 0.000000 10.268320 4.246311 4.398744 5.130368 2.856696 4.975410 2.458588 5.226175 5.064649 3.809199 2.448122 6.215238 1.407145 6.531473 5.627157 1.414899 0.000000 2.784915 3.769750 6.256742 5.073257 6.573114 3.778692 5.723277 7.539609 6.298105 4.238188 7.957292 2.517662 6.533618 1.430300 2.489582 8.553863 7.925557 0.000000 4.098316 2.420407 6.487681 5.742994 6.133469 4.234707 4.859159 7.969917 6.585559 3.656635 7.290134 3.772089 5.058889 2.483903 1.432394 7.422832 6.423051 2.852160 0.000000 1.824787 4.204288 7.371547 6.282912 7.491634 4.882568 6.465019 8.732380 7.368990 5.019551 8.822054 3.766393 7.040803 2.431781 2.821862 9.247947 8.445855 1.392209 2.432016 0.000000 2.795932 3.704177 7.497567 6.591210 7.330189 5.093905 6.128908 8.947560 7.519641 4.814380 8.555684 4.284206 6.431332 2.852758 2.460440 8.771787 7.806877 2.471337 1.396886 1.425910 0.000000 7.845727 4.606621 2.191927 1.106943 3.482226 2.162049 3.939038 2.760387 2.758781 3.447369 4.687162 2.691829 5.348144 4.113991 4.862724 5.917059 6.194721 5.111994 6.278123 6.427411 6.949669 0.000000 8.264962 4.210264 2.176054 1.110990 2.803581 2.146181 3.163341 2.670480 3.502099 2.985483 3.897213 3.102481 4.409209 4.344931 4.746983 4.957770 5.172353 5.522449 6.142968 6.708620 6.998898 1.780775 0.000000 11.177928 6.396213 2.213160 3.497386 2.916115 4.753150 4.326543 1.104490 2.738082 5.084460 2.856185 5.934640 5.318022 7.153884 7.304010 4.213399 5.281430 8.411796 8.669498 9.563631 9.704223 3.743305 3.731300 0.000000 10.285058 6.298529 2.186633 2.691922 3.521903 4.150685 4.696504 1.105989 2.809294 4.965990 4.055279 5.064117 5.951790 6.435685 6.921861 5.458955 6.274650 7.535994 8.347257 8.811822 9.195394 2.472065 2.912644 1.777701 0.000000 10.647969 5.987804 2.209362 2.821509 2.805320 4.197106 4.018605 1.105541 3.508663 4.647856 3.014326 5.363033 5.042721 6.623425 6.838248 4.285035 5.158818 7.869052 8.228637 9.046921 9.231502 3.206679 2.516669 1.790979 1.790799 0.000000 8.121868 3.858792 2.218419 2.806507 2.782553 2.786529 3.071984 3.507685 1.104357 2.960754 3.823094 3.599851 4.232332 4.396743 4.472035 4.808440 4.978385 5.565463 5.690037 6.530977 6.610498 3.095091 3.846005 3.786284 3.803547 4.384997 0.000000 9.010381 5.326754 2.203614 2.813385 3.491638 3.529735 4.280562 2.744372 1.106849 4.229194 4.362179 4.230349 5.570191 5.367913 5.807293 5.634341 6.147312 6.399442 7.121819 7.563459 7.904578 2.561530 3.781023 3.004251 2.568794 3.794541 1.791270 0.000000 9.892934 5.266126 2.203192 3.519042 2.763216 4.100186 3.704503 2.799785 1.104807 4.204625 3.192587 5.132110 4.706464 6.077746 6.095343 4.321558 4.969309 7.289450 7.326832 8.290563 8.332835 3.784991 4.349082 2.554466 3.225387 3.790432 1.785708 1.792343 0.000000 11.415718 5.851352 2.794415 4.159665 2.176438 4.991167 3.440994 2.604733 3.531631 4.703032 1.094544 6.363292 3.907356 7.314782 7.041983 2.165204 3.432596 8.709908 8.263252 9.660936 9.489345 4.883825 4.237210 2.162828 3.671434 2.663869 4.209781 4.334063 3.145320 0.000000 5.411885 3.946284 4.162428 2.789637 4.971148 2.163058 4.685753 5.157071 4.391334 3.447248 6.368835 1.097026 5.922302 2.192164 3.462459 7.321403 7.132277 2.765578 4.668113 4.145825 4.948132 2.487194 3.287645 6.111025 4.955767 5.507222 4.069856 4.266896 5.490600 6.870856 0.000000 8.310112 2.465322 4.731318 4.880050 3.444948 4.101638 2.158352 5.972430 5.288154 2.680767 3.906588 5.012803 1.094123 4.914931 3.765039 3.441095 2.187387 6.203342 4.344613 6.511937 5.735140 5.925740 5.013732 6.343232 6.842411 5.993154 4.817107 6.296368 5.556528 5.001094 6.064612 0.000000 12.155390 6.160335 4.760687 5.897646 3.453349 6.254387 3.927328 4.984059 5.421920 5.412495 2.176339 7.619962 3.433467 8.222066 7.525126 1.095970 2.182726 9.649789 8.464221 10.333639 9.825791 6.840515 5.870210 4.648540 6.083429 4.841199 5.719037 6.418250 4.986718 2.486683 8.373264 4.354966 0.000000 10.832478 4.891746 5.493974 6.189610 3.952123 5.940521 3.450567 6.290706 6.113945 4.684598 3.442720 7.116073 2.175039 7.288785 6.246574 2.183165 1.095426 8.640779 6.854148 9.027381 8.248862 7.264244 6.190921 6.297447 7.351286 6.174962 5.970611 7.206544 5.963583 4.337473 8.076448 2.529421 2.519402 0.000000 2.920332 4.669600 6.520185 5.236459 7.059963 4.159376 6.381422 7.669274 6.537280 4.913870 8.470456 2.775198 7.328310 2.195099 3.484947 9.199308 8.693459 1.094705 3.946799 2.167756 3.462504 5.049497 5.673451 8.580593 7.508544 8.014953 5.907634 6.457340 7.578945 9.128313 2.571547 7.101588 10.291255 9.474882 0.000000 4.971575 2.617523 6.872056 6.310698 6.283972 4.844247 4.917307 8.367726 6.985876 3.968331 7.293732 4.630907 4.807928 3.464870 2.171600 7.219911 6.083579 3.945892 1.093938 3.437186 2.175684 6.969450 6.675881 8.985818 8.863382 8.594257 6.080703 7.646899 7.606843 8.323337 5.603900 3.935338 8.204896 6.355235 5.040578 0.000000 2.907397 4.592534 8.533197 7.666774 8.287106 6.163398 7.032175 9.999273 8.525458 5.788961 9.461767 5.377889 7.188606 3.946159 3.458835 9.575792 8.524871 3.449595 2.174345 2.187074 1.093741 8.041843 8.058603 10.732813 10.272342 10.275259 7.582808 8.933058 9.296114 10.426373 6.023811 6.392809 10.603131 8.862039 4.348744 2.530060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7080132 0.1396309 0.1203188</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= 236 237 237 237 237 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 66918 LenC2= 11487 LenP2D= 37208.</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= 3.85D-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= 235 235 235 235 236 MxSgAt= 37 MxSgA2= 37.</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">-1246.96294700097</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.07846467572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115517674753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.28254039463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204075718912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.27876753924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003772855388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29581409866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017046559421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29833518652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002521087860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29843405678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098870260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29845023705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016180269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29847621892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025981863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29847601533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000203584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29847645565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29847675359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29847678731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29847678804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29847678819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29847678822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29847678819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-1247.29847679</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">1.242791358180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.223322885325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.082198793431e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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">-8.80813478e-01 7.28702485e-01 -1.32061055e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043956822 0.012045945 0.000290112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013481756 -0.012103940 0.002369417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000712868 0.005370066 -0.005521136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005892471 0.004433448 -0.004560511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226690 0.007738852 -0.003195904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009378480 -0.005472089 0.002051954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010198709 0.002488088 -0.001328405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003301616 -0.000354010 0.001413317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003178540 -0.000448440 0.005458051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005618293 0.011212493 -0.002436968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006427041 0.003479384 0.000974967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014522233 -0.000481165 0.001461935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005856432 -0.010337305 -0.000037805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005648943 0.010722365 -0.002049256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010183593 -0.016841657 0.002214951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011530197 -0.001753622 0.001410990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001732921 -0.009847198 -0.000924570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014817904 0.006939963 -0.002240020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019337645 -0.003178579 -0.000560698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017764727 -0.015065062 0.002013135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013624815 0.001612176 0.000522575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687415 -0.000743641 0.001074545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002381989 -0.000913751 0.001279019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004394491 0.000447730 0.003439790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641407 0.006033916 0.001124700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000916123 -0.002087623 -0.006189485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004067234 -0.002775835 0.001736478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001360213 0.008376918 -0.000214421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005540157 -0.001883426 0.002116827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002237527 0.001628257 -0.000384667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000501525 0.004826263 -0.000910549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002109857 0.002013699 0.000235702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004617099 -0.001482097 0.000083723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030919 -0.004795609 -0.000629427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002020743 0.003140245 -0.000550930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001159490 -0.000547114 0.000064956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001882806 -0.001397644 0.000397609</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043956822</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007373225</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">-1247.30780765252</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30783011946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022466946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784690416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016784699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784274372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004160447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784793577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005192056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784790044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784801730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784802197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784802224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784802227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784802229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1247.30784802</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">1.241917715350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.186647653137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064354473476e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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">-100.705402 -14.000461 -9.973292 -9.951383 -9.949387 -9.934747 -9.929847 -9.929362 -9.926279 -9.925669 -9.925067 -9.918931 -9.918532 -9.915439 -9.910777 -9.909474 -9.905595 -9.905325 -9.901719 -9.892068 -9.888437 -9.184423 -7.010149 -6.996504 -6.996100 -0.874411 -0.811609 -0.793386 -0.763692 -0.757360 -0.735517 -0.705285 -0.689795 -0.668594 -0.661348 -0.633492 -0.623634 -0.591300 -0.566159 -0.563893 -0.551078 -0.533220 -0.499608 -0.483228 -0.470744 -0.452352 -0.440772 -0.421542 -0.419825 -0.407351 -0.404185 -0.398522 -0.388380 -0.387411 -0.380981 -0.376204 -0.369046 -0.359329 -0.348509 -0.344943 -0.338070 -0.332990 -0.331937 -0.326279 -0.322435 -0.314235 -0.302651 -0.287114 -0.283151 -0.281961 -0.276725 -0.271109 -0.242210 -0.224515 -0.217661 -0.209336 -0.202748 -0.096079 -0.067673 -0.038969 -0.032483 -0.018203 -0.017234 0.036861 0.072631 0.086911 0.095531 0.098610 0.104719 0.110943 0.113677 0.117840 0.128690 0.131474 0.134089 0.137263 0.146949 0.153313 0.154027 0.158908 0.161579 0.165401 0.175549 0.178139 0.184722 0.190618 0.196411 0.202819 0.212461 0.217017 0.227695 0.229050 0.233104 0.241358 0.248958 0.255513 0.258216 0.269465 0.274393 0.279882 0.285365 0.289125 0.298746 0.305597 0.313496 0.315808 0.318123 0.329879 0.333994 0.338328 0.340263 0.342920 0.345926 0.353496 0.357852 0.366613 0.368851 0.372379 0.372636 0.380506 0.386852 0.389572 0.393383 0.399873 0.401994 0.409473 0.414063 0.416745 0.423847 0.430243 0.444073 0.457005 0.461830 0.464430 0.469562 0.476046 0.489141 0.505754 0.509711 0.519762 0.531130 0.541949 0.543766 0.557228 0.565328 0.578843 0.590507 0.614220 0.616366 0.621221 0.623602 0.639410 0.644793 0.653536 0.667107 0.688076 0.689391 0.694763 0.703334 0.714708 0.719306 0.739802 0.773986 0.792071 0.821737 0.843119 0.862957 0.881107 0.903114 0.922333 0.930877 0.943902 0.958491 0.963022 0.971461 0.979988 0.994211 1.006996 1.010640 1.014476 1.039623 1.052524 1.083337 1.091897 1.108723 1.112825 1.135325 1.145596 1.155692 1.177389 1.183017 1.197625 1.207717 1.233371 1.238699 1.264230 1.299624 1.309657 1.324292 1.362536 1.377500 1.429597 1.473383 1.493131 1.530204 5.872727 5.905990 5.908914 8.817983 22.276437 22.400334 22.481011 22.521753 22.558695 22.583651 22.584935 22.604805 22.640287 22.655074 22.667118 22.679070 22.693219 22.705896 22.723999 22.741609 22.762557 22.782821 22.802524 31.577263 217.721300</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">137.016880 22.045147 15.956221 15.952508 15.953454 15.953246 15.959453 15.953129 15.954734 15.953552 15.952871 15.953982 15.953727 15.952362 15.955614 15.955477 15.955415 15.953910 15.953807 15.956118 15.956210 21.398098 20.479114 20.497477 20.497578 1.783053 1.930809 1.535744 1.862748 1.852261 1.553350 1.708132 1.666972 1.604490 1.921897 1.498767 1.334571 1.698911 1.559021 1.442210 1.472916 1.569819 1.416902 1.357369 1.221010 1.650499 1.232647 1.204281 1.291019 1.349444 1.280336 1.311062 1.237146 1.174019 1.298720 1.130637 1.360060 1.268010 1.118363 1.554061 1.239511 1.431442 1.270160 1.347015 1.132591 1.300630 1.290646 1.432231 1.549538 1.479948 1.260600 2.366466 1.534531 1.183006 1.269656 1.868688 1.480861 1.546357 1.482619 1.424034 1.572318 1.537059 2.631166 1.730194 1.078924 1.119871 1.589312 1.270299 1.252176 1.235938 1.480082 1.286789 1.156469 1.400741 1.243460 1.226315 1.172950 1.381756 1.273868 1.206928 1.148065 1.347505 1.067733 1.296391 1.351471 1.089853 1.503822 1.274260 1.461019 1.333054 1.756406 1.389061 1.320666 1.213651 1.233212 1.427100 1.251667 1.584932 1.450117 1.442447 1.441161 1.436093 1.830728 1.849154 1.643716 1.912584 1.731075 1.597288 1.660594 1.491524 1.763320 1.603907 1.734063 1.752194 1.852217 1.659104 1.927897 1.597523 1.911073 1.811638 1.522165 1.928596 1.669524 2.080118 1.783589 2.009257 2.026734 2.236780 2.080044 2.005046 2.324083 1.959528 2.036072 2.234454 1.875739 1.929442 1.802463 2.181965 2.279047 2.291954 1.902652 2.146471 2.054728 1.813380 2.000455 2.381872 2.132844 2.276781 3.014350 2.397561 2.561244 3.087995 2.511867 2.512354 2.787720 2.897272 2.719153 2.570140 2.368821 2.348103 2.371863 2.155612 2.736768 2.369148 2.490752 2.396148 2.572234 2.802406 2.487103 2.689402 2.967435 2.986956 2.952909 2.981170 2.842938 2.795872 2.958387 2.911317 2.847587 2.767355 2.801449 2.930279 2.738974 2.937901 2.651840 2.957497 3.045917 2.837727 2.625874 2.755815 2.718492 2.724255 3.039805 2.804931 2.963400 3.086198 2.806012 2.787221 3.103096 2.836915 2.896710 2.949778 3.021842 2.921191 4.181926 16.519133 16.514650 16.580975 34.866728 57.410491 57.408749 57.410266 57.415117 57.402700 57.403526 57.405690 57.403377 57.398608 57.404448 57.403280 57.407344 57.399507 57.404001 57.389783 57.398262 57.386424 57.388495 57.384121 80.067106 561.936089</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.241917715350D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2044.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T04:26:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.012988 -0.015637 0.141873 -0.647329 0.363060 0.454758 0.206028 -0.775911 -0.747282 -0.270526 -0.390252 -0.525442 -0.400205 0.471955 -0.111463 -0.265744 -0.247083 -0.374837 -0.307107 -0.188145 -0.208833 0.223152 0.236491 0.220718 0.222219 0.228819 0.242276 0.220097 0.227628 0.235363 0.259912 0.278908 0.229676 0.234426 0.261706 0.270589 0.259132</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">-9.93475 -9.92985 -9.92936 -9.92628 -9.92567 -9.92507 -9.91893 -9.91853 -9.91544 -9.91078 -9.90947 -9.90559 -9.90533 -9.90172 -9.89207 -9.88844 -9.18442 -7.01015 -6.99650 -6.99610 -0.87441 -0.81161 -0.79339 -0.76369 -0.75736 -0.73552 -0.70528 -0.68980 -0.66859 -0.66135 -0.63349 -0.62363 -0.59130 -0.56616 -0.56389 -0.55108 -0.53322 -0.49961 -0.48323 -0.47074 -0.45235 -0.44077 -0.42154 -0.41982 -0.40735 -0.40419 -0.39852 -0.38838 -0.38741 -0.38098 -0.37620 -0.36905 -0.35933 -0.34851 -0.34494 -0.33807 -0.33299 -0.33194 -0.32628 -0.32244 -0.31424 -0.30265 -0.28711 -0.28315 -0.28196 -0.27673 -0.27111 -0.24221 -0.22451 -0.21766 -0.20934 -0.20275</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.09608 -0.06767 -0.03897 -0.03248 -0.01820 -0.01723 0.03686 0.07263 0.08691 0.09553 0.09861 0.10472 0.11094 0.11368 0.11784 0.12869 0.13147 0.13409 0.13726 0.14695 0.15331 0.15403 0.15891 0.16158 0.16540 0.17555 0.17814 0.18472 0.19062 0.19641 0.20282 0.21246 0.21702 0.22769 0.22905 0.23310 0.24136 0.24896 0.25551 0.25822 0.26947 0.27439 0.27988 0.28536 0.28912 0.29875 0.30560 0.31350 0.31581 0.31812 0.32988 0.33399 0.33833 0.34026 0.34292 0.34593 0.35350 0.35785 0.36661 0.36885 0.37238 0.37264 0.38051 0.38685 0.38957 0.39338 0.39987 0.40199 0.40947 0.41406 0.41674 0.42385 0.43024 0.44407 0.45700 0.46183 0.46443 0.46956 0.47605 0.48914 0.50575 0.50971 0.51976 0.53113 0.54195 0.54377 0.55723 0.56533 0.57884 0.59051 0.61422 0.61637 0.62122 0.62360 0.63941 0.64479 0.65354 0.66711 0.68808 0.68939 0.69476 0.70333 0.71471 0.71931 0.73980 0.77399 0.79207 0.82174 0.84312 0.86296 0.88111 0.90311 0.92233 0.93088 0.94390 0.95849 0.96302 0.97146 0.97999 0.99421 1.00700 1.01064 1.01448 1.03962 1.05252 1.08334 1.09190 1.10872 1.11283 1.13533 1.14560 1.15569 1.17739 1.18302 1.19763 1.20772 1.23337 1.23870 1.26423 1.29962 1.30966 1.32429 1.36254 1.37750 1.42960 1.47338 1.49313 1.53020 5.87273 5.90599 5.90891 8.81798 22.27644 22.40033 22.48101 22.52175 22.55870 22.58365 22.58493 22.60480 22.64029 22.65507 22.66712 22.67907 22.69322 22.70590 22.72400 22.74161 22.76256 22.78282 22.80252 31.57726 217.72130</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="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">0.74383 1.22402 0.97463 1.01025 1.08805 0.92860 1.78330 1.80181 1.80243 0.22883 0.22737 0.22790 0.67569 0.91146 0.91304 0.59505 0.94215 0.98119 1.15973 0.83027 0.88111 0.77650 0.93196 1.14522 0.85110 -0.10245 0.27219 0.28236 1.17436 0.81391 0.72022 0.54983 0.86031 0.85359 0.85683 0.01124 0.05907 -0.02888 1.17426 0.81407 0.71887 0.71099 0.86899 0.90273 0.90782 0.11828 0.20205 0.21319 1.17441 0.81371 0.75267 0.45271 0.92073 0.89912 0.75343 -0.14290 -0.17295 0.19668 1.17437 0.81379 0.75576 0.37765 0.92855 0.90019 0.76103 -0.14501 -0.17725 0.17924 1.17432 0.81370 0.74947 0.48676 0.90088 0.92680 0.78633 -0.10252 -0.15538 0.22183 1.17425 0.81425 0.72357 0.71860 0.89162 0.89935 0.91541 0.17323 0.21907 0.22934 1.17427 0.81423 0.72359 0.71483 0.92688 0.91717 0.85580 0.23780 0.22770 0.13429 1.17437 0.81364 0.75925 0.48703 0.90853 0.89730 0.76815 -0.01445 0.23271 0.21917 1.17435 0.81397 0.74945 0.56070 0.93065 0.92720 0.76618 0.13930 0.06788 0.26135 1.17435 0.81389 0.74838 0.60381 0.92769 0.93341 0.76150 0.07534 0.23199 0.24006 1.17438 0.81395 0.75424 0.56507 0.94852 0.92679 0.73575 0.11051 0.13725 0.22705 1.17434 0.81387 0.75760 0.39677 0.92099 0.91284 0.78033 -0.16029 -0.25296 0.20057 1.17436 0.81382 0.76296 0.40779 0.88098 0.91442 0.79134 0.05797 0.08426 0.21123 1.17442 0.81409 0.75479 0.54191 0.93700 0.91810 0.74571 0.12123 0.00604 0.24435 1.17440 0.81412 0.75250 0.54253 0.91542 0.93800 0.75640 -0.03644 0.14016 0.24825 1.17433 0.81401 0.74831 0.55179 0.90472 0.93886 0.78762 0.03921 0.18225 0.23239 1.17440 0.81398 0.75676 0.54550 0.91379 0.94219 0.75159 -0.00721 0.19122 0.22832 1.17450 0.81393 0.74741 0.67733 0.76475 0.93627 0.82953 -0.03254 -0.02002 0.24487 1.17438 0.81407 0.75325 0.54574 0.94203 0.90019 0.77292 0.08269 -0.00043 0.23111 0.51307 0.26591 0.50809 0.25404 0.51286 0.26748 0.51102 0.27195 0.51030 0.26488 0.51106 0.24902 0.51107 0.27569 0.51087 0.26606 0.51807 0.24583 0.51532 0.22957 0.51132 0.20656 0.51622 0.25780 0.51601 0.25325 0.51130 0.22696 0.51149 0.22039 0.51111 0.22987</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.059609 -0.027983 0.129511 -0.631244 0.352393 0.431695 0.197798 -0.758692 -0.726574 -0.245693 -0.391038 -0.510422 -0.393503 0.455946 -0.099115 -0.257647 -0.245332 -0.373482 -0.310544 -0.136043 -0.215959 0.221015 0.237869 0.219657 0.217033 0.224818 0.239921 0.213232 0.223075 0.236106 0.255105 0.282119 0.225977 0.230739 0.261742 0.268112 0.259018</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">-1.07534477e+00 7.07924111e-01 -1.26342291e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7333 1.7994 -0.3211</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2881</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.7262 -116.7828 -134.4099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7408 -0.1493 -1.5571</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0866 10.8569 -6.7702 -3.7408 -0.1493 -1.5571</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-241.7855 -39.7016 -8.1469 -30.0707 -39.7189 3.2610 -35.2455 -4.2644 -4.9336 -7.4758</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9471.2391 -1796.7436 -355.0226 -91.3616 -44.6836 28.9379 -8.9782 -36.1544 -5.1184 -1703.8926 -1668.5156 -407.4760 -21.6937 -3.7680 -23.5195</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">-1247.307848</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.609E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.232E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0382997,8.0718118,-5.0335121,-2.7812266,-0.1110046,-1.1576675</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H16Cl1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0753448 0.7079241 -0.1263423</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="6.438713"
                        y3="0.52790777"
                        z3="0.11144085">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007104 0.000004786 0.000005474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000064939 0.000121225 -0.000010559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011371 0.000034363 -0.000055533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000038431 -0.000033646 0.000117900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000078948 -0.000036401 -0.000015226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000077473 0.000031259 0.000034337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032481 -0.000038513 -0.000021143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000110048 0.000020917 0.000049836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024557 0.000045353 -0.000112268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003043 -0.000152705 0.000028113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000064455 -0.000009869 0.000008824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000080817 0.000001721 -0.000007534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000076691 0.000073768 0.000004603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000147110 -0.000062820 -0.000016332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000027246 0.000131637 0.000005385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018813 0.000016645 0.000004999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019718 -0.000013975 -0.000011765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000223618 0.000024969 0.000007037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000059494 -0.000078120 0.000012501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000177474 0.000067071 -0.000013570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017799 -0.000072806 0.000018450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000026240 0.000019048 -0.000012243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014675 0.000042533 -0.000036533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007061 0.000043565 -0.000025457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018320 0.000000710 -0.000000536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012957 -0.000016186 -0.000001839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000018471 -0.000021477 0.000008266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011028 -0.000024545 0.000038274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006982 -0.000004185 0.000013266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000015944 -0.000061339 0.000012710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000016209 -0.000005692 0.000001741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000032412 -0.000034482 -0.000009248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006312 -0.000014225 -0.000006969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001957 0.000001998 -0.000011237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000016843 -0.000013223 0.000005917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000031972 0.000007496 -0.000003429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000011564 0.000005147 -0.000006212</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.66746137"
                        y3="-1.21370028"
                        z3="0.07647802"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.51153278"
                        y3="1.65160172"
                        z3="0.14049367"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.23870432"
                        y3="1.99415536"
                        z3="-0.69030654"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.80910029"
                        y3="0.14476291"
                        z3="-0.01572472"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.06321823"
                        y3="1.09185762"
                        z3="-0.38233879"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.72793488"
                        y3="-0.7884857"
                        z3="-0.10747748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.67120262"
                        y3="2.54572203"
                        z3="-0.36612125"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.26063671"
                        y3="1.95534443"
                        z3="1.64925358"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.32149951"
                        y3="-0.31154472"
                        z3="-0.13162517"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.13166963"
                        y3="-0.35930539"
                        z3="0.00702272"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25701491"
                        y3="1.53689996"
                        z3="-0.37626192"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.995877"
                        y3="-2.18196304"
                        z3="-0.16314241"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.33065392"
                        y3="0.61588332"
                        z3="-0.14754184"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97878139"
                        y3="-0.77439368"
                        z3="0.06540491"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.39196228"
                        y3="-1.74622908"
                        z3="-0.05747555"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.31782858"
                        y3="-2.66355501"
                        z3="-0.13925969"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.7061091"
                        y3="1.00777497"
                        z3="-0.13012224"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.02305132"
                        y3="-1.73043103"
                        z3="0.28276803"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.68106196"
                        y3="0.03806958"
                        z3="0.08755795"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.36316286"
                        y3="-1.33641756"
                        z3="0.29478839"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.96238957"
                        y3="3.05298957"
                        z3="-0.52344105"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.49309642"
                        y3="1.89424598"
                        z3="-1.76715472"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.57147695"
                        y3="2.45084643"
                        z3="0.26665221"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3641332"
                        y3="3.60781896"
                        z3="-0.33663531"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.95098958"
                        y3="2.29698872"
                        z3="-1.40634774"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4037944"
                        y3="1.38080858"
                        z3="2.04337851"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.05128293"
                        y3="3.03239282"
                        z3="1.79503307"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.15029812"
                        y3="1.69117665"
                        z3="2.24868439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.97531283"
                        y3="0.33465943"
                        z3="0.07561801"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.48210808"
                        y3="2.5953187"
                        z3="-0.55667212"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.14105891"
                        y3="-2.86236942"
                        z3="-0.2217773"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.42645659"
                        y3="-2.1078575"
                        z3="-0.04343326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.51292394"
                        y3="-3.740429"
                        z3="-0.18657517"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.98197748"
                        y3="2.05520755"
                        z3="-0.28874309"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.73692402"
                        y3="-2.77423802"
                        z3="0.44182107"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.16456082"
                        y3="-2.06191363"
                        z3="0.46118096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.66299999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16ClN/c1-19(2)11-13-9-12-10-14(20)7-8-17(12)21-18(13)15-5-3-4-6-16(15)19/h3-10H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,13,11,21,19,12,18,4,14,6,20,7,5,15,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s1s18;s19s20;s4;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s16;s17;s18;s19;s21;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H16ClN)]</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="6.43871"
                        y3="0.52791"
                        z3="0.11144"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.66746"
                        y3="-1.2137"
                        z3="0.07648"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.51153"
                        y3="1.6516"
                        z3="0.14049"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2387"
                        y3="1.99416"
                        z3="-0.69031"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8091"
                        y3="0.14476"
                        z3="-0.01573"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.06322"
                        y3="1.09186"
                        z3="-0.38234"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.72794"
                        y3="-0.78849"
                        z3="-0.10748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.6712"
                        y3="2.54572"
                        z3="-0.36612"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.26064"
                        y3="1.95534"
                        z3="1.64925"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3215"
                        y3="-0.31155"
                        z3="-0.13163"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.13167"
                        y3="-0.35931"
                        z3="0.00702"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25701"
                        y3="1.5369"
                        z3="-0.37626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.99588"
                        y3="-2.18196"
                        z3="-0.16314"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.33065"
                        y3="0.61588"
                        z3="-0.14754"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97878"
                        y3="-0.77439"
                        z3="0.06541"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.39196"
                        y3="-1.74623"
                        z3="-0.05748"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.31783"
                        y3="-2.66356"
                        z3="-0.13926"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.70611"
                        y3="1.00778"
                        z3="-0.13012"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.02305"
                        y3="-1.73043"
                        z3="0.28277"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.68106"
                        y3="0.03807"
                        z3="0.08756"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.36316"
                        y3="-1.33642"
                        z3="0.29479"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.96239"
                        y3="3.05299"
                        z3="-0.52344"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.4931"
                        y3="1.89425"
                        z3="-1.76716"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.57148"
                        y3="2.45085"
                        z3="0.26665"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.36413"
                        y3="3.60782"
                        z3="-0.33664"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.95099"
                        y3="2.29699"
                        z3="-1.40635"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.40379"
                        y3="1.38081"
                        z3="2.04338"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.05128"
                        y3="3.03239"
                        z3="1.79503"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1503"
                        y3="1.69118"
                        z3="2.24868"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.97531"
                        y3="0.33466"
                        z3="0.07562"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.48211"
                        y3="2.59532"
                        z3="-0.55667"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.14106"
                        y3="-2.86237"
                        z3="-0.22178"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.42646"
                        y3="-2.10786"
                        z3="-0.04343"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.51292"
                        y3="-3.74043"
                        z3="-0.18658"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.98198"
                        y3="2.05521"
                        z3="-0.28874"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.73692"
                        y3="-2.77424"
                        z3="0.44182"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.16456"
                        y3="-2.06191"
                        z3="0.46118"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C19H16ClN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.66299999999984</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/C19H16ClN/c1-19(2)11-13-9-12-10-14(20)7-8-17(12)21-18(13)15-5-3-4-6-16(15)19/h3-10H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,13,11,21,19,12,18,4,14,6,20,7,5,15,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s1s18;s19s20;s4;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s16;s17;s18;s19;s21;/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-28793.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=000288810-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">000288810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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">0.000226 0.000053 0.004987 0.001543</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">-7.291942e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1633.0675785831</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="6.438713"
                                 y3="0.527908"
                                 z3="0.111441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.667461"
                                 y3="-1.2137"
                                 z3="0.076478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.511533"
                                 y3="1.651602"
                                 z3="0.140494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.238704"
                                 y3="1.994155"
                                 z3="-0.690307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.8091"
                                 y3="0.144763"
                                 z3="-0.015725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.063218"
                                 y3="1.091858"
                                 z3="-0.382339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.727935"
                                 y3="-0.788486"
                                 z3="-0.107477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.671203"
                                 y3="2.545722"
                                 z3="-0.366121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.260637"
                                 y3="1.955344"
                                 z3="1.649254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3215"
                                 y3="-0.311545"
                                 z3="-0.131625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.13167"
                                 y3="-0.359305"
                                 z3="0.007023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.257015"
                                 y3="1.5369"
                                 z3="-0.376262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.995877"
                                 y3="-2.181963"
                                 z3="-0.163142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.330654"
                                 y3="0.615883"
                                 z3="-0.147542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.978781"
                                 y3="-0.774394"
                                 z3="0.065405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.391962"
                                 y3="-1.746229"
                                 z3="-0.057476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.317829"
                                 y3="-2.663555"
                                 z3="-0.13926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.706109"
                                 y3="1.007775"
                                 z3="-0.130122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.023051"
                                 y3="-1.730431"
                                 z3="0.282768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.681062"
                                 y3="0.03807"
                                 z3="0.087558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.363163"
                                 y3="-1.336418"
                                 z3="0.294788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.96239"
                                 y3="3.05299"
                                 z3="-0.523441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.493096"
                                 y3="1.894246"
                                 z3="-1.767155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.571477"
                                 y3="2.450846"
                                 z3="0.266652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.364133"
                                 y3="3.607819"
                                 z3="-0.336635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.95099"
                                 y3="2.296989"
                                 z3="-1.406348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.403794"
                                 y3="1.380809"
                                 z3="2.043379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.051283"
                                 y3="3.032393"
                                 z3="1.795033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.150298"
                                 y3="1.691177"
                                 z3="2.248684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.975313"
                                 y3="0.334659"
                                 z3="0.075618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.482108"
                                 y3="2.595319"
                                 z3="-0.556672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.141059"
                                 y3="-2.862369"
                                 z3="-0.221777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.426457"
                                 y3="-2.107858"
                                 z3="-0.043433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.512924"
                                 y3="-3.740429"
                                 z3="-0.186575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.981977"
                                 y3="2.055208"
                                 z3="-0.288743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.736924"
                                 y3="-2.774238"
                                 z3="0.441821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.164561"
                                 y3="-2.061914"
                                 z3="0.461181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H16ClN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.66299999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16ClN/c1-19(2)11-13-9-12-10-14(20)7-8-17(12)21-18(13)15-5-3-4-6-16(15)19/h3-10H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,13,11,21,19,12,18,4,14,6,20,7,5,15,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s1s18;s19s20;s4;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.028414 0.000000 9.020556 4.280194 0.000000 7.857189 3.809430 1.558097 0.000000 9.256620 3.733684 1.543863 2.518225 0.000000 6.544995 2.461707 2.565329 1.513523 2.927672 0.000000 8.274960 2.439789 2.574790 2.884810 1.431185 2.526366 0.000000 10.320370 5.757877 1.549498 2.515228 2.574996 3.889928 3.867833 0.000000 8.948806 4.592409 1.559348 2.553311 2.520153 3.114744 3.301284 2.529818 0.000000 6.816468 1.354708 2.953682 2.543549 2.531759 1.448830 1.485300 4.409022 3.474272 0.000000 10.608065 4.875087 2.585808 3.793981 1.415554 4.337024 2.444432 2.964869 3.399307 3.812991 0.000000 5.301501 2.849271 3.805542 2.556623 4.312925 1.393239 3.793362 5.030423 4.080648 2.443012 5.725419 0.000000 8.863470 2.843997 3.879989 4.276818 2.469153 3.808034 1.420095 5.019853 4.524620 2.510577 2.812943 4.945368 0.000000 4.117154 2.482694 4.960086 3.864524 5.162984 2.452000 4.294881 6.308276 5.109069 2.809679 6.537317 1.432929 5.152384 0.000000 4.646408 1.382994 5.104313 4.311400 4.875986 2.802344 3.710772 6.567473 5.285141 2.354643 6.124812 2.461320 4.222723 1.449838 0.000000 11.068141 5.089135 3.888504 4.932949 2.466383 5.186357 2.831397 4.362980 4.599687 4.316535 1.412611 6.541521 2.437674 7.126096 6.445613 0.000000 10.268320 4.246311 4.398745 5.130368 2.856697 4.975410 2.458588 5.226175 5.064649 3.809199 2.448123 6.215239 1.407145 6.531473 5.627157 1.414898 0.000000 2.784915 3.769750 6.256742 5.073256 6.573114 3.778691 5.723277 7.539609 6.298105 4.238189 7.957292 2.517662 6.533618 1.430300 2.489582 8.553863 7.925557 0.000000 4.098316 2.420407 6.487681 5.742993 6.133469 4.234706 4.859158 7.969917 6.585558 3.656635 7.290134 3.772089 5.058889 2.483902 1.432394 7.422832 6.423051 2.852160 0.000000 1.824787 4.204289 7.371547 6.282911 7.491634 4.882567 6.465019 8.732381 7.368990 5.019552 8.822054 3.766393 7.040803 2.431781 2.821863 9.247947 8.445856 1.392209 2.432016 0.000000 2.795932 3.704178 7.497567 6.591209 7.330189 5.093906 6.128909 8.947561 7.519641 4.814381 8.555685 4.284206 6.431332 2.852758 2.460440 8.771787 7.806877 2.471338 1.396886 1.425911 0.000000 7.845727 4.606621 2.191927 1.106944 3.482226 2.162050 3.939038 2.760387 2.758782 3.447369 4.687162 2.691830 5.348144 4.113992 4.862725 5.917059 6.194722 5.111994 6.278123 6.427411 6.949670 0.000000 8.264962 4.210263 2.176055 1.110990 2.803581 2.146181 3.163342 2.670481 3.502100 2.985483 3.897213 3.102481 4.409209 4.344931 4.746983 4.957770 5.172354 5.522449 6.142968 6.708620 6.998898 1.780775 0.000000 11.177928 6.396213 2.213160 3.497387 2.916115 4.753150 4.326543 1.104489 2.738082 5.084460 2.856184 5.934640 5.318022 7.153884 7.304009 4.213398 5.281429 8.411796 8.669498 9.563631 9.704223 3.743305 3.731301 0.000000 10.285058 6.298528 2.186633 2.691922 3.521903 4.150685 4.696505 1.105989 2.809294 4.965990 4.055279 5.064117 5.951790 6.435685 6.921861 5.458955 6.274650 7.535994 8.347257 8.811822 9.195394 2.472064 2.912645 1.777701 0.000000 10.647970 5.987804 2.209362 2.821510 2.805320 4.197107 4.018606 1.105541 3.508663 4.647856 3.014326 5.363034 5.042721 6.623425 6.838248 4.285035 5.158818 7.869053 8.228637 9.046922 9.231503 3.206679 2.516670 1.790979 1.790799 0.000000 8.121868 3.858792 2.218420 2.806508 2.782553 2.786529 3.071985 3.507685 1.104357 2.960754 3.823094 3.599852 4.232333 4.396743 4.472035 4.808441 4.978386 5.565462 5.690037 6.530977 6.610498 3.095092 3.846006 3.786285 3.803547 4.384998 0.000000 9.010381 5.326754 2.203614 2.813385 3.491638 3.529735 4.280562 2.744372 1.106849 4.229194 4.362179 4.230350 5.570191 5.367913 5.807293 5.634341 6.147313 6.399442 7.121819 7.563459 7.904579 2.561530 3.781023 3.004251 2.568793 3.794542 1.791270 0.000000 9.892934 5.266125 2.203191 3.519042 2.763216 4.100186 3.704503 2.799785 1.104806 4.204624 3.192587 5.132110 4.706464 6.077746 6.095342 4.321558 4.969309 7.289449 7.326832 8.290563 8.332835 3.784990 4.349082 2.554466 3.225386 3.790432 1.785708 1.792343 0.000000 11.415718 5.851352 2.794416 4.159665 2.176438 4.991167 3.440994 2.604733 3.531631 4.703031 1.094543 6.363292 3.907356 7.314782 7.041983 2.165204 3.432596 8.709908 8.263252 9.660936 9.489345 4.883825 4.237211 2.162828 3.671434 2.663869 4.209782 4.334064 3.145320 0.000000 5.411885 3.946284 4.162428 2.789637 4.971148 2.163058 4.685754 5.157071 4.391334 3.447249 6.368835 1.097026 5.922303 2.192164 3.462460 7.321402 7.132278 2.765578 4.668113 4.145825 4.948133 2.487195 3.287645 6.111025 4.955767 5.507223 4.069856 4.266896 5.490599 6.870856 0.000000 8.310112 2.465322 4.731318 4.880049 3.444947 4.101638 2.158351 5.972429 5.288154 2.680766 3.906588 5.012803 1.094123 4.914930 3.765038 3.441095 2.187387 6.203342 4.344613 6.511937 5.735140 5.925740 5.013732 6.343231 6.842411 5.993154 4.817107 6.296368 5.556528 5.001093 6.064612 0.000000 12.155390 6.160336 4.760688 5.897646 3.453350 6.254388 3.927328 4.984060 5.421920 5.412495 2.176340 7.619963 3.433468 8.222066 7.525126 1.095971 2.182726 9.649790 8.464221 10.333640 9.825791 6.840516 5.870211 4.648540 6.083429 4.841200 5.719038 6.418250 4.986719 2.486683 8.373265 4.354966 0.000000 10.832479 4.891746 5.493975 6.189610 3.952123 5.940521 3.450567 6.290706 6.113945 4.684597 3.442721 7.116073 2.175040 7.288785 6.246574 2.183165 1.095426 8.640779 6.854148 9.027381 8.248862 7.264244 6.190921 6.297447 7.351286 6.174963 5.970612 7.206544 5.963583 4.337473 8.076448 2.529421 2.519402 0.000000 2.920333 4.669600 6.520185 5.236458 7.059962 4.159376 6.381422 7.669273 6.537280 4.913870 8.470456 2.775197 7.328310 2.195100 3.484948 9.199308 8.693459 1.094705 3.946800 2.167756 3.462505 5.049497 5.673450 8.580593 7.508544 8.014953 5.907634 6.457340 7.578945 9.128313 2.571546 7.101588 10.291255 9.474882 0.000000 4.971575 2.617524 6.872056 6.310698 6.283971 4.844247 4.917307 8.367726 6.985875 3.968331 7.293733 4.630907 4.807928 3.464870 2.171600 7.219911 6.083580 3.945892 1.093938 3.437187 2.175683 6.969451 6.675881 8.985817 8.863382 8.594258 6.080703 7.646900 7.606843 8.323337 5.603900 3.935338 8.204896 6.355235 5.040578 0.000000 2.907397 4.592534 8.533198 7.666774 8.287106 6.163398 7.032175 9.999273 8.525459 5.788962 9.461768 5.377889 7.188606 3.946159 3.458835 9.575792 8.524872 3.449596 2.174345 2.187075 1.093741 8.041844 8.058603 10.732813 10.272342 10.275260 7.582808 8.933058 9.296114 10.426374 6.023811 6.392809 10.603132 8.862040 4.348745 2.530060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H16ClN</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="-6.122156"
                                 y3="-0.422136"
                                 z3="0.043245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.349271"
                                 y3="1.314374"
                                 z3="0.053111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.826623"
                                 y3="-1.553798"
                                 z3="0.138824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.559786"
                                 y3="-1.894576"
                                 z3="-0.701808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.126686"
                                 y3="-0.047103"
                                 z3="-0.01397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.38281"
                                 y3="-0.991475"
                                 z3="-0.401995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.047067"
                                 y3="0.887177"
                                 z3="-0.113132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.989287"
                                 y3="-2.448553"
                                 z3="-0.359743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.564102"
                                 y3="-1.858488"
                                 z3="1.645413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.640433"
                                 y3="0.411503"
                                 z3="-0.148245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.449492"
                                 y3="0.455773"
                                 z3="0.019132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.937824"
                                 y3="-1.435349"
                                 z3="-0.40621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.316649"
                                 y3="2.280458"
                                 z3="-0.165686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.012342"
                                 y3="-0.513557"
                                 z3="-0.184861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.660857"
                                 y3="0.876241"
                                 z3="0.031818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.711485"
                                 y3="1.842515"
                                 z3="-0.042319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.638808"
                                 y3="2.760858"
                                 z3="-0.131472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.388235"
                                 y3="-0.904241"
                                 z3="-0.178107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.705891"
                                 y3="1.833036"
                                 z3="0.242059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.363944"
                                 y3="0.06616"
                                 z3="0.032983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.046403"
                                 y3="1.440204"
                                 z3="0.243677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.281289"
                                 y3="-2.953294"
                                 z3="-0.537856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.822369"
                                 y3="-1.794057"
                                 z3="-1.776631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.884852"
                                 y3="-2.354968"
                                 z3="0.279866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.681067"
                                 y3="-3.5104"
                                 z3="-0.333402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.27712"
                                 y3="-2.199262"
                                 z3="-1.397638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.704822"
                                 y3="-1.283498"
                                 z3="2.033523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.352706"
                                 y3="-2.935463"
                                 z3="1.788768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.449456"
                                 y3="-1.595576"
                                 z3="2.251733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.291982"
                                 y3="-0.238992"
                                 z3="0.093536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.162485"
                                 y3="-2.493428"
                                 z3="-0.589138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.462897"
                                 y3="2.961668"
                                 z3="-0.230225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.746163"
                                 y3="2.203215"
                                 z3="-0.020202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.835203"
                                 y3="3.837595"
                                 z3="-0.176474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.663824"
                                 y3="-1.951306"
                                 z3="-0.339621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.42005"
                                 y3="2.876465"
                                 z3="0.404079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.848391"
                                 y3="2.166281"
                                 z3="0.404598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H16ClN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.66299999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16ClN/c1-19(2)11-13-9-12-10-14(20)7-8-17(12)21-18(13)15-5-3-4-6-16(15)19/h3-10H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,13,11,21,19,12,18,4,14,6,20,7,5,15,10,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s3;s2s6s7;s5;s6;s7;s12;s2s14;s11;s13s16;s14;s15;s1s18;s19s20;s4;s4;s8;s8;s8;s9;s9;s9;s11;s12;s13;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7080132 0.1396309 0.1203188</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= 13203 NPrTT= 66918 LenC2= 11487 LenP2D= 37208.</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= 3.85D-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= 234 235 235 235 236 MxSgAt= 37 MxSgA2= 37.</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">-1246.99704900675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.10068849806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103639491308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.29261550737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191927009312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.28837981149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004235695878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30479634941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016416537923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30770567623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002909326820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30781388384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108207611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30783009444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016210598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784402920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013934760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784331454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000714657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784437888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001064334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784460172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784464045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784464163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784464178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784464185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.30784464186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1247.30784464</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">1.241917730198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.186647599074e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064354445650e+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=500327036.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209536 IEndB=      209536 NGot=   939524096 MDV=   447103561</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103561 LenY=   447040620</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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523472 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=500128531.</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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.14D+03 2.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.49D+02 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.02D+00 1.69D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.01D-03 4.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.00D-07 4.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.25D-11 8.35D-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= 7.36D-15 8.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 535 with 114 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 244.59 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">404.678 8.018 222.608 -5.435 6.609 106.492</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">752.448 8.547 464.947 -16.490 24.423 172.939</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">PT3631.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T04:42:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-100.70540 -14.00046 -9.97329 -9.95138 -9.94939 -9.93475 -9.92985 -9.92936 -9.92628 -9.92567 -9.92507 -9.91893 -9.91853 -9.91544 -9.91078 -9.90947 -9.90559 -9.90533 -9.90172 -9.89207 -9.88844 -9.18442 -7.01015 -6.99650 -6.99610 -0.87441 -0.81161 -0.79339 -0.76369 -0.75736 -0.73552 -0.70528 -0.68980 -0.66859 -0.66135 -0.63349 -0.62363 -0.59130 -0.56616 -0.56389 -0.55108 -0.53322 -0.49961 -0.48323 -0.47074 -0.45235 -0.44077 -0.42154 -0.41982 -0.40735 -0.40419 -0.39852 -0.38838 -0.38741 -0.38098 -0.37620 -0.36905 -0.35933 -0.34851 -0.34494 -0.33807 -0.33299 -0.33194 -0.32628 -0.32244 -0.31424 -0.30265 -0.28711 -0.28315 -0.28196 -0.27673 -0.27111 -0.24221 -0.22451 -0.21766 -0.20934 -0.20275</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.09608 -0.06767 -0.03897 -0.03248 -0.01820 -0.01723 0.03686 0.07263 0.08691 0.09553 0.09861 0.10472 0.11094 0.11368 0.11784 0.12869 0.13147 0.13409 0.13726 0.14695 0.15331 0.15403 0.15891 0.16158 0.16540 0.17555 0.17814 0.18472 0.19062 0.19641 0.20282 0.21246 0.21702 0.22769 0.22905 0.23310 0.24136 0.24896 0.25552 0.25822 0.26946 0.27439 0.27988 0.28536 0.28913 0.29875 0.30560 0.31349 0.31581 0.31812 0.32988 0.33400 0.33833 0.34026 0.34292 0.34593 0.35350 0.35785 0.36661 0.36885 0.37238 0.37263 0.38050 0.38685 0.38957 0.39338 0.39987 0.40200 0.40947 0.41406 0.41675 0.42385 0.43024 0.44407 0.45701 0.46183 0.46443 0.46956 0.47605 0.48914 0.50575 0.50971 0.51976 0.53113 0.54195 0.54376 0.55723 0.56533 0.57884 0.59051 0.61422 0.61637 0.62122 0.62360 0.63941 0.64479 0.65354 0.66711 0.68808 0.68939 0.69476 0.70334 0.71471 0.71931 0.73980 0.77399 0.79207 0.82174 0.84312 0.86296 0.88111 0.90312 0.92233 0.93088 0.94390 0.95849 0.96302 0.97146 0.97999 0.99421 1.00700 1.01064 1.01448 1.03962 1.05252 1.08334 1.09189 1.10872 1.11282 1.13532 1.14559 1.15569 1.17739 1.18302 1.19763 1.20772 1.23337 1.23870 1.26423 1.29962 1.30966 1.32429 1.36254 1.37750 1.42960 1.47338 1.49313 1.53021 5.87273 5.90599 5.90891 8.81798 22.27644 22.40033 22.48101 22.52175 22.55870 22.58365 22.58493 22.60480 22.64029 22.65507 22.66712 22.67907 22.69322 22.70590 22.72400 22.74161 22.76256 22.78282 22.80252 31.57726 217.72130</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.059610 -0.027982 0.129519 -0.631260 0.352405 0.431700 0.197790 -0.758682 -0.726577 -0.245681 -0.391044 -0.510422 -0.393510 0.455937 -0.099121 -0.257644 -0.245332 -0.373478 -0.310540 -0.136040 -0.215960 0.221015 0.237868 0.219657 0.217030 0.224817 0.239921 0.213232 0.223075 0.236108 0.255107 0.282121 0.225976 0.230738 0.261739 0.268111 0.259018</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.059610 -0.027982 0.129519 -0.172377 0.352405 0.431700 0.197790 -0.097178 -0.050349 -0.245681 -0.154937 -0.255316 -0.111389 0.455937 -0.099121 -0.031668 -0.014594 -0.111739 -0.042429 -0.136040 0.043058</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">1.07564048e+00 -7.08784209e-01 -1.18785030e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.04678229e+02 8.01839380e+00 2.22607973e+02 -5.43468850e+00 6.60907888e+00 1.06492013e+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">-9.7718 -6.2088 -3.4409 0.0017 0.0020 0.0022 38.3869 51.9197 97.8826</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">38.3438 51.8958 97.8822 106.5723 125.3022 137.7417 195.9476 200.3711 213.7238 253.9718 265.2333 269.9572 290.5976 304.1975 324.9923 343.8980 360.5459 373.8978 408.8781 431.9738 459.8072 473.9175 488.2268 508.9658 525.4838 551.3615 576.8288 588.1920 613.1230 641.4507 682.5867 699.9809 729.7365 747.3971 767.4669 770.6119 797.9308 809.4046 832.5016 846.4194 865.3286 890.0505 891.5107 924.5424 929.8772 937.6344 964.4775 969.2671 970.1298 1000.0508 1005.6375 1010.2810 1040.6078 1060.6465 1084.8414 1110.5589 1128.7287 1141.4918 1167.2255 1175.5990 1187.8549 1211.2949 1228.9975 1237.2977 1257.3272 1275.3808 1285.4611 1301.9157 1315.4622 1366.1477 1372.6949 1378.3847 1389.7779 1396.9552 1411.9728 1431.7805 1442.5317 1447.8678 1462.0377 1467.4300 1477.9499 1478.7621 1486.7711 1487.9643 1539.5581 1577.5151 1599.2697 1606.6485 1618.4911 2954.4803 2973.1081 2977.3987 3025.6387 3066.6932 3072.0131 3077.5725 3083.8950 3121.2321 3126.7851 3143.7694 3151.5992 3156.8427 3157.1423 3168.4158 3177.8588</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">7.5989 3.7743 4.4595 5.1287 4.5747 3.7205 2.5865 3.8894 1.7099 1.0707 3.7711 4.1877 2.5095 3.7485 2.6790 4.7814 3.7301 3.4106 4.7962 5.0731 4.0655 3.1215 3.9300 4.3495 3.4200 3.4867 3.6601 4.7444 7.7550 7.2210 5.8172 4.1954 5.4615 5.1805 3.1548 1.4468 2.5119 4.3667 1.8414 2.4178 1.5371 3.0060 1.4838 1.7054 2.1129 1.4617 1.7667 1.3502 1.4391 1.3849 4.7987 1.3831 2.4617 2.1704 2.3387 1.7064 1.4094 1.9106 2.6104 1.0848 1.6400 2.1198 2.0779 2.5784 1.5028 2.0737 1.9212 2.4416 1.9310 5.0939 7.3480 1.2106 2.4682 1.3042 8.2537 2.9136 1.4496 1.7789 1.0571 1.1277 1.5408 3.4902 1.4231 1.1375 7.9196 6.9726 7.0664 6.6863 7.1399 1.0629 1.0353 1.0361 1.0968 1.0994 1.0985 1.1004 1.0998 1.0921 1.0854 1.0899 1.0927 1.0881 1.0942 1.0989 1.0979</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0066 0.0060 0.0252 0.0343 0.0423 0.0416 0.0585 0.0920 0.0460 0.0407 0.1563 0.1798 0.1249 0.2044 0.1667 0.3332 0.2857 0.2809 0.4724 0.5577 0.5064 0.4131 0.5519 0.6638 0.5564 0.6245 0.7175 0.9671 1.7176 1.7505 1.5969 1.2111 1.7136 1.7050 1.0948 0.5062 0.9423 1.6855 0.7519 1.0206 0.6781 1.4030 0.6948 0.8589 1.0764 0.7571 0.9683 0.7474 0.7980 0.8160 2.8593 0.8317 1.5706 1.4386 1.6216 1.2400 1.0580 1.4668 2.0954 0.8833 1.3634 1.8325 1.8492 2.3257 1.3997 1.9874 1.8705 2.4384 1.9687 5.6013 8.1577 1.3552 2.8088 1.4996 9.6951 3.5191 1.7773 2.1971 1.3313 1.4307 1.9830 4.4967 1.8534 1.4839 11.0598 10.2233 10.6486 10.1690 11.0196 5.4663 5.3920 5.4115 5.9158 6.0918 6.1081 6.1405 6.1623 6.2687 6.2521 6.3463 6.3945 6.3891 6.4257 6.4996 6.5326</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0573 0.0178 0.1687 0.1838 0.4313 3.1221 0.9970 0.9308 0.2556 0.0464 0.6487 0.9990 0.4880 0.7612 0.0169 2.0654 1.4251 0.7036 7.5114 9.2458 4.3558 1.7728 7.5607 0.7556 0.1036 10.1304 5.7336 2.3985 2.1129 5.2624 12.4012 8.4403 5.5194 6.7945 2.0851 49.6223 16.1398 3.0921 43.4969 4.5229 1.9014 42.2876 4.1047 24.9374 15.8428 4.9906 5.0934 1.8299 1.2576 0.3581 15.6660 1.3335 9.5445 34.9796 6.2107 2.9643 6.3665 6.1345 1.2804 3.3688 3.7404 7.0379 4.5843 17.3162 6.8620 21.6200 4.6478 29.1167 7.6939 30.1556 2.4167 23.1021 23.4957 28.0534 20.7256 0.6658 2.1584 9.3513 2.6145 8.3869 5.9779 54.2891 55.3659 16.4498 24.0335 0.7114 43.8722 7.7459 4.9724 24.0490 24.0664 39.9690 22.3651 3.6590 60.6524 22.1336 40.0451 11.4466 0.4815 15.9427 4.5217 0.2388 24.8153 31.2910 5.7409</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.307E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3095373</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H16Cl1N1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0753442 0.7079281 -0.1263332</array>
                  <array dataType="xsd:double"
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16ClN/c1-19(2)11-13-9-12-10-14(20)7-8-17(12)21-18(13)15-5-3-4-6-16(15)19/h3-10H,11H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
