<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213711</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="O"
                        id="a1"
                        x3="-1.52675"
                        y3="-0.42359"
                        z3="2.2108"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.59926"
                        y3="0.11432"
                        z3="0.19861"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.7795"
                        y3="0.21981"
                        z3="0.76039"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.50643"
                        y3="-1.09928"
                        z3="0.53971"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.42056"
                        y3="1.48628"
                        z3="0.23093"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.67757"
                        y3="-0.57473"
                        z3="-1.71229"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.65487"
                        y3="0.50543"
                        z3="-2.07893"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.31595"
                        y3="-1.45703"
                        z3="-0.54695"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.77662"
                        y3="1.65382"
                        z3="-1.1181"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.27314"
                        y3="-2.0494"
                        z3="1.56042"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.60762"
                        y3="2.55039"
                        z3="1.12744"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.89737"
                        y3="-2.74607"
                        z3="-0.57149"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.30012"
                        y3="2.87981"
                        z3="-1.55545"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.84632"
                        y3="-3.31492"
                        z3="1.52389"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.13613"
                        y3="3.76645"
                        z3="0.6893"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.67172"
                        y3="-3.66463"
                        z3="0.44719"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.47668"
                        y3="3.93345"
                        z3="-0.65637"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.67771"
                        y3="-0.22803"
                        z3="1.01458"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.99443"
                        y3="-0.32428"
                        z3="0.30449"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.71983"
                        y3="-1.51962"
                        z3="0.39076"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.50937"
                        y3="0.7702"
                        z3="-0.40162"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.95905"
                        y3="-1.6231"
                        z3="-0.24768"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.75145"
                        y3="0.6617"
                        z3="-1.03339"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.47363"
                        y3="-0.53444"
                        z3="-0.95957"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.66043"
                        y3="0.34338"
                        z3="1.88661"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.65785"
                        y3="-0.09352"
                        z3="-1.48725"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.86064"
                        y3="-1.20209"
                        z3="-2.61149"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.62791"
                        y3="0.08573"
                        z3="-2.0779"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.82654"
                        y3="0.83905"
                        z3="-3.12264"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.68842"
                        y3="0.18952"
                        z3="-0.81134"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.61249"
                        y3="-1.78138"
                        z3="2.39333"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.33524"
                        y3="2.43071"
                        z3="2.17712"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.53642"
                        y3="-3.0274"
                        z3="-1.40752"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.57498"
                        y3="3.01111"
                        z3="-2.60028"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.65504"
                        y3="-4.02803"
                        z3="2.32289"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.27897"
                        y3="4.58279"
                        z3="1.39478"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.1303"
                        y3="-4.65103"
                        z3="0.40875"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.88226"
                        y3="4.88255"
                        z3="-1.00278"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.31975"
                        y3="-2.35905"
                        z3="0.96196"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.95126"
                        y3="1.70541"
                        z3="-0.44837"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.52574"
                        y3="-2.55099"
                        z3="-0.18473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.15838"
                        y3="1.5109"
                        z3="-1.58004"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.44103"
                        y3="-0.61649"
                        z3="-1.45378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C22H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</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/C22H19NO/c24-22(18-10-2-1-3-11-18)23-21-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)21/h1-13,21,23H,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,16,17,14,15,12,13,20,21,10,11,6,7,8,9,19,4,5,3,18,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:43O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s4s6;s5s7;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2;s18;s19;s19;s20;s21;s22s23;s3;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/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-19107.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=000213711.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000213711</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 14 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 2 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">18 3 18 30 4 5 25 8 10 9 11 7 8 26 27 9 28 29 12 13 14 31 15 32 16 33 17 34 16 35 17 36 37 38 19 20 21 22 39 23 40 24 41 24 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2215 1.4925 1.395 1.0167 1.5222 1.515 1.1392 1.4015 1.4139 1.4053 1.4039 1.532 1.5057 1.115 1.1116 1.5023 1.1094 1.1091 1.4143 1.403 1.3898 1.0964 1.3965 1.091 1.3901 1.0893 1.3963 1.0883 1.401 1.0879 1.3981 1.0883 1.0885 1.0887 1.4991 1.4009 1.4006 1.3979 1.0913 1.3977 1.0901 1.3988 1.0891 1.3992 1.0888 1.0894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 18 2 2 2 4 4 5 3 3 8 3 3 9 7 7 7 8 8 26 6 6 6 9 9 28 4 4 6 5 5 7 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 2 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">18 30 30 4 5 25 5 25 25 8 10 10 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 6 12 12 7 13 13 14 31 31 15 32 32 16 33 33 17 34 34 16 35 35 17 36 36 14 37 37 15 38 38 2 19 19 20 21 21 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">120.7517 116.724 122.1011 108.9853 108.5679 106.4524 118.1425 106.6919 107.4 127.55 113.5077 118.9165 122.8459 117.8279 119.2677 115.9783 109.3247 108.3169 107.9289 109.5666 105.1913 109.3782 110.5475 109.5091 111.3235 111.0627 104.9484 126.1023 118.9186 114.9549 120.1534 119.8667 119.9249 121.6616 118.9209 119.4128 120.671 119.8653 119.4633 121.5212 119.3344 119.1444 120.3883 119.9287 119.6825 119.3723 120.3367 120.291 119.8801 119.9648 120.1548 119.5948 120.3017 120.1032 119.9216 120.0036 120.0745 121.1034 124.2059 114.6905 118.7142 120.7685 120.4941 119.61 119.9163 120.4713 119.5994 120.2517 120.1446 120.0618 119.8656 120.0716 120.0779 119.9002 120.0214 120.1523 119.9274 119.9197</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">18 18 18 30 30 30 3 3 30 30 2 2 5 5 25 25 2 2 4 4 25 25 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 8 8 8 26 26 26 27 27 27 7 7 26 26 27 27 6 6 28 28 29 29 4 4 6 6 5 5 7 7 4 4 31 31 5 5 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 1 1 2 2 18 18 21 21 18 18 20 20 19 19 39 39 19 19 40 40 20 20 41 41 21 21 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">3 3 3 3 3 3 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">4 5 25 4 5 25 1 19 1 19 8 10 8 10 8 10 9 11 9 11 9 11 6 12 6 12 14 31 14 31 7 13 7 13 15 32 15 32 9 28 29 9 28 29 9 28 29 4 12 4 12 4 12 5 13 5 13 5 13 16 33 16 33 17 34 17 34 16 35 16 35 17 36 17 36 14 37 14 37 15 38 15 38 12 37 12 37 13 38 13 38 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">95.2936 -134.7835 -19.4346 -77.3935 52.5294 167.8783 1.4703 -178.7207 173.7574 -6.4336 91.9438 -86.1681 -32.5226 149.3655 -153.4833 28.4048 -68.5258 108.6696 56.1466 -126.6581 176.7427 -6.0619 2.4454 -179.4449 -179.5326 -1.4229 179.5481 0.345 1.2582 -177.9449 -6.1605 176.538 176.6828 -0.6187 -177.0424 2.7469 0.2566 -179.9541 78.233 -44.689 -159.843 -44.0265 -166.9486 77.8974 -158.1435 78.9345 -36.2195 -28.5332 153.2918 94.4613 -83.7138 -151.5037 30.3213 -67.563 109.7369 54.8965 -127.8036 171.4519 -11.2481 0.6989 -179.3433 179.0144 -1.0278 0.3526 -179.918 -176.9551 2.7743 -0.3084 179.7753 178.8908 -1.0255 0.3775 -179.8236 -179.4127 0.3862 0.2543 -179.926 -179.7036 0.116 0.2843 -179.923 -179.4458 0.3469 -0.4505 179.7295 179.4658 -0.3542 -0.6479 179.5596 179.5536 -0.2389 -56.2454 122.012 123.9523 -57.7902 179.0579 -0.3789 0.7955 -178.6414 -178.7778 0.4665 -0.5514 178.693 -0.4667 179.8975 178.967 -0.6688 -0.0216 179.7366 -179.2668 0.4914 -0.1009 -179.8143 179.5342 -0.1792 0.3468 -179.9398 -179.4111 0.3023</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">253</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 16653 NPrTT= 85639 LenC2= 14604 LenP2D= 46205.</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= 278 RedAO= T EigKep= 4.51D-04 NBF= 278</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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 12 out of a maximum of 253</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="123">0.00048 0.00390 0.00647 0.00887 0.00973 0.01138 0.01251 0.01385 0.01599 0.01658 0.01713 0.01890 0.02011 0.02047 0.02067 0.02075 0.02078 0.02091 0.02095 0.02098 0.02102 0.02105 0.02111 0.02114 0.02117 0.02123 0.02127 0.02138 0.02139 0.02143 0.02171 0.02190 0.02339 0.03357 0.04709 0.04846 0.05334 0.05486 0.06250 0.06760 0.07033 0.09155 0.09322 0.10157 0.12075 0.14976 0.15416 0.15710 0.15840 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16010 0.16030 0.16071 0.17346 0.20323 0.21927 0.21993 0.21998 0.22003 0.22284 0.22561 0.22646 0.22870 0.23465 0.23859 0.24056 0.24130 0.24616 0.25000 0.26500 0.28402 0.29659 0.30049 0.30468 0.31045 0.32055 0.32173 0.32435 0.32705 0.32813 0.33287 0.34105 0.34382 0.34671 0.34712 0.34883 0.34891 0.34925 0.34949 0.34972 0.34996 0.35001 0.35017 0.35069 0.35142 0.39609 0.40601 0.41347 0.41426 0.41650 0.41762 0.42594 0.44330 0.44915 0.45050 0.45203 0.45530 0.45643 0.45718 0.45875 0.46055 0.46097 0.46431 0.46789 0.50836 0.82580</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07631880D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00141509 0.00000133 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="243">2.40915 2.81744 2.61990 1.92797 2.91624 2.89263 2.08719 2.69711 2.69222 2.68971 2.67640 2.92577 2.89179 2.09704 2.09248 2.87212 2.09619 2.08962 2.69007 2.67583 2.65919 2.07281 2.66923 2.07223 2.66016 2.07431 2.67070 2.07329 2.67123 2.06995 2.66863 2.07000 2.07059 2.07061 2.84971 2.67972 2.68306 2.66475 2.06893 2.66900 2.07295 2.67464 2.07020 2.67238 2.07039 2.07063 2.12534 2.06800 2.08683 1.93358 1.92265 1.79090 2.07717 1.84797 1.86627 2.21728 1.99349 2.07222 2.14007 2.06066 2.08070 2.05325 1.88024 1.89269 1.89900 1.87835 1.85040 1.95356 1.90188 1.89342 1.95839 1.90301 1.84969 2.19932 2.06406 2.01959 2.10768 2.07971 2.09434 2.13273 2.06375 2.08668 2.11676 2.07800 2.08838 2.13708 2.06551 2.08060 2.11712 2.07720 2.08885 2.07992 2.09722 2.10604 2.08617 2.09557 2.10143 2.08035 2.09788 2.10494 2.08587 2.09669 2.10062 2.13059 2.12452 2.02801 2.05213 2.14886 2.08185 2.10154 2.06128 2.12032 2.09903 2.10597 2.07715 2.09622 2.09249 2.09447 2.09668 2.09157 2.09487 2.09081 2.09725 2.09507 1.87633 -2.07182 -0.08951 -1.18145 1.15358 3.13590 -0.06100 3.09287 2.99590 -0.13342 1.65643 -1.46347 -0.59855 2.56473 -2.69754 0.46574 -1.26179 1.81567 0.99818 -2.20755 3.08783 -0.11790 0.04229 -3.12285 -3.12185 -0.00381 3.12612 -0.00691 0.00427 -3.12877 -0.12893 3.07062 3.07751 -0.00613 -3.07916 0.05257 0.00055 3.13227 1.28862 -0.88777 -2.89404 -0.86390 -3.04029 1.23662 -2.85939 1.24741 -0.75887 -0.44253 2.72209 1.70048 -1.41809 -2.58502 0.57960 -1.12264 1.96052 1.02202 -2.17801 3.06562 -0.13441 -0.00132 3.13966 3.11913 -0.02308 0.00459 3.14073 -3.07950 0.05664 0.00053 3.13980 3.13345 -0.01047 0.00671 -3.13969 -3.12495 0.01183 0.00614 -3.14058 -3.13483 0.00164 0.00265 -3.14077 -3.13345 0.00631 -0.00565 3.14109 3.13828 0.00184 -0.00824 3.13519 3.13818 -0.00158 -0.38664 2.72645 2.74272 -0.42738 3.13710 0.00475 0.02288 -3.10946 -3.13045 -0.03804 -0.01783 3.07458 -0.01022 3.13487 3.12181 -0.01629 0.00014 3.12926 -3.09307 0.03605 -0.00769 -3.13731 3.13041 0.00078 0.01270 -3.14084 -3.11640 0.01324</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000024 0.000004 0.008216 0.001415</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.787204e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">18 3 18 30 4 5 25 8 10 9 11 7 8 26 27 9 28 29 12 13 14 31 15 32 16 33 17 34 16 35 17 36 37 38 19 20 21 22 39 23 40 24 41 24 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2749 1.4909 1.3864 1.0202 1.5432 1.5307 1.1045 1.4272 1.4247 1.4233 1.4163 1.5483 1.5303 1.1097 1.1073 1.5199 1.1093 1.1058 1.4235 1.416 1.4072 1.0969 1.4125 1.0966 1.4077 1.0977 1.4133 1.0971 1.4136 1.0954 1.4122 1.0954 1.0957 1.0957 1.508 1.418 1.4198 1.4101 1.0948 1.4124 1.097 1.4154 1.0955 1.4142 1.0956 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 18 2 2 2 4 4 5 3 3 8 3 3 9 7 7 7 8 8 26 6 6 6 9 9 28 4 4 6 5 5 7 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 2 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">18 30 30 4 5 25 5 25 25 8 10 10 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 6 12 12 7 13 13 14 31 31 15 32 32 16 33 33 17 34 34 16 35 35 17 36 36 14 37 37 15 38 38 2 19 19 20 21 21 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">121.773 118.4875 119.5665 110.7859 110.1595 102.6113 119.013 105.8809 106.9293 127.041 114.2186 118.7292 122.6172 118.0672 119.2153 117.6425 107.7301 108.4429 108.8044 107.6214 106.02 111.9309 108.9698 108.485 112.2076 109.0343 105.9791 126.0115 118.2622 115.7138 120.7612 119.1586 119.9968 122.1962 118.2441 119.558 121.2813 119.0607 119.6555 122.4455 118.3447 119.2097 121.3022 119.015 119.6821 119.1706 120.1621 120.6672 119.5289 120.0673 120.4033 119.1951 120.1999 120.6042 119.5115 120.1317 120.3567 122.0737 121.7258 116.1966 117.5786 123.1204 119.2812 120.4094 118.1028 121.4856 120.2655 120.6634 119.0122 120.1048 119.8908 120.0041 120.1309 119.8382 120.0271 119.7943 120.1636 120.0385</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">18 18 18 30 30 30 3 3 30 30 2 2 5 5 25 25 2 2 4 4 25 25 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 8 8 8 26 26 26 27 27 27 7 7 26 26 27 27 6 6 28 28 29 29 4 4 6 6 5 5 7 7 4 4 31 31 5 5 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 1 1 2 2 18 18 21 21 18 18 20 20 19 19 39 39 19 19 40 40 20 20 41 41 21 21 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">3 3 3 3 3 3 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">4 5 25 4 5 25 1 19 1 19 8 10 8 10 8 10 9 11 9 11 9 11 6 12 6 12 14 31 14 31 7 13 7 13 15 32 15 32 9 28 29 9 28 29 9 28 29 4 12 4 12 4 12 5 13 5 13 5 13 16 33 16 33 17 34 17 34 16 35 16 35 17 36 17 36 14 37 14 37 15 38 15 38 12 37 12 37 13 38 13 38 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">107.506 -118.7066 -5.1284 -67.6921 66.0953 179.6736 -3.4951 177.2083 171.6524 -7.6442 94.9067 -83.8509 -34.2944 146.9481 -154.5575 26.6849 -72.295 104.0303 57.1914 -126.4834 176.9198 -6.755 2.4232 -178.9262 -178.869 -0.2183 179.1135 -0.396 0.2445 -179.2651 -7.3869 175.9336 176.3283 -0.3511 -176.4226 3.0119 0.0312 179.4657 73.8322 -50.8654 -165.8165 -49.498 -174.1956 70.8533 -163.8313 71.4711 -43.48 -25.3549 155.9642 97.4304 -81.2505 -148.1105 33.2086 -64.3223 112.3294 58.5574 -124.7909 175.6472 -7.7011 -0.0756 179.889 178.7129 -1.3224 0.2627 179.9505 -176.4426 3.2452 0.0302 179.8971 179.5335 -0.5996 0.3846 -179.8911 -179.0466 0.6777 0.3518 -179.9418 -179.6126 0.0938 0.1521 -179.9528 -179.5337 0.3614 -0.3234 179.9714 179.8104 0.1052 -0.4722 179.6329 179.8043 -0.0905 -22.1527 156.2139 157.1465 -24.487 179.7424 0.2723 1.3109 -178.1592 -179.3616 -2.1797 -1.0216 176.1603 -0.5854 179.6146 178.8665 -0.9335 0.008 179.2936 -177.2201 2.0654 -0.4404 -179.7549 179.3595 0.0449 0.7275 -179.957 -178.5567</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-1.526749"
                                 y3="-0.423586"
                                 z3="2.210803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.599262"
                                 y3="0.114319"
                                 z3="0.198606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.779496"
                                 y3="0.219813"
                                 z3="0.760388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.50643"
                                 y3="-1.099282"
                                 z3="0.539705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.420556"
                                 y3="1.486275"
                                 z3="0.230929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.677566"
                                 y3="-0.574726"
                                 z3="-1.71229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.654865"
                                 y3="0.505433"
                                 z3="-2.078926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.315949"
                                 y3="-1.457029"
                                 z3="-0.54695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.776624"
                                 y3="1.653818"
                                 z3="-1.118101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.273145"
                                 y3="-2.049396"
                                 z3="1.560422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.607615"
                                 y3="2.55039"
                                 z3="1.127443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.897365"
                                 y3="-2.746069"
                                 z3="-0.571489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.300124"
                                 y3="2.879809"
                                 z3="-1.555448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.846322"
                                 y3="-3.314917"
                                 z3="1.523889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.136132"
                                 y3="3.766454"
                                 z3="0.689304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.67172"
                                 y3="-3.664629"
                                 z3="0.447193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.476682"
                                 y3="3.933453"
                                 z3="-0.65637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.677707"
                                 y3="-0.228027"
                                 z3="1.014583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.994425"
                                 y3="-0.324283"
                                 z3="0.304492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.719825"
                                 y3="-1.51962"
                                 z3="0.390764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.509372"
                                 y3="0.770198"
                                 z3="-0.401618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.959054"
                                 y3="-1.623102"
                                 z3="-0.247682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.751449"
                                 y3="0.661696"
                                 z3="-1.033386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.473625"
                                 y3="-0.53444"
                                 z3="-0.959574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.660433"
                                 y3="0.343382"
                                 z3="1.88661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.657847"
                                 y3="-0.093522"
                                 z3="-1.487254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.860642"
                                 y3="-1.202091"
                                 z3="-2.611493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.627909"
                                 y3="0.085728"
                                 z3="-2.077902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.826542"
                                 y3="0.83905"
                                 z3="-3.122643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.688424"
                                 y3="0.189517"
                                 z3="-0.811338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.612485"
                                 y3="-1.781379"
                                 z3="2.393335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.335235"
                                 y3="2.430714"
                                 z3="2.177122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.536424"
                                 y3="-3.027404"
                                 z3="-1.407518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.574975"
                                 y3="3.011107"
                                 z3="-2.60028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.655044"
                                 y3="-4.028034"
                                 z3="2.322892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.278967"
                                 y3="4.582789"
                                 z3="1.39478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.130302"
                                 y3="-4.651033"
                                 z3="0.408749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.882257"
                                 y3="4.882546"
                                 z3="-1.002781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.31975"
                                 y3="-2.359054"
                                 z3="0.961958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.95126"
                                 y3="1.705412"
                                 z3="-0.448367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.525743"
                                 y3="-2.550987"
                                 z3="-0.184732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.158379"
                                 y3="1.510901"
                                 z3="-1.580043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.441026"
                                 y3="-0.616492"
                                 z3="-1.453781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19NO/c24-22(18-10-2-1-3-11-18)23-21-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)21/h1-13,21,23H,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,16,17,14,15,12,13,20,21,10,11,6,7,8,9,19,4,5,3,18,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:43O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s4s6;s5s7;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2;s18;s19;s19;s20;s21;s22s23;s3;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.280024 0.000000 2.799363 1.492549 0.000000 3.528358 2.454203 1.522217 0.000000 4.031635 2.441920 1.514995 2.605345 0.000000 5.752371 3.855374 3.216846 2.591949 3.099016 0.000000 5.421026 3.228190 2.984888 3.074796 2.520393 1.532019 0.000000 4.841439 3.394620 2.623284 1.401472 3.173305 1.505737 2.575896 0.000000 5.129277 3.122276 2.565025 3.225040 1.405253 2.476119 1.502264 3.208497 0.000000 3.302372 3.168929 2.456227 1.413861 3.780245 3.854568 4.462927 2.424738 4.598018 0.000000 4.454485 3.415770 2.500420 3.698078 1.403948 4.356057 3.803273 4.400538 2.423814 4.632210 0.000000 5.719079 4.582714 3.880170 2.425151 4.553853 2.462614 3.793209 1.414309 4.573166 2.769204 5.709843 0.000000 6.304127 4.373909 3.840701 4.566485 2.430374 3.478631 2.515562 4.452582 1.402989 5.921182 2.790339 5.742419 0.000000 4.495470 4.415531 3.770327 2.448098 4.990438 4.321165 5.254713 2.821466 5.627903 1.389752 5.883534 2.412237 6.932740 0.000000 5.769583 4.589254 3.797917 4.908594 2.433387 4.990656 4.304529 5.370794 2.803425 5.943711 1.396463 6.676978 2.419079 7.136269 0.000000 5.589438 5.004155 4.332146 2.819125 5.305091 3.769735 4.980431 2.447119 5.615801 2.409205 6.342044 1.390101 6.854073 1.401019 7.454292 0.000000 6.575099 4.977771 4.321894 5.263118 2.809160 4.634544 3.801364 5.393988 2.428994 6.492854 2.418704 6.693295 1.396309 7.595377 1.398106 7.680283 0.000000 1.221464 1.395014 2.510582 3.335165 3.626593 5.150188 4.605844 4.460731 4.474604 3.510392 4.304147 5.457787 5.664525 4.712437 5.532364 5.572224 6.113015 0.000000 2.407894 2.437291 3.840099 4.573144 4.772378 6.025082 5.290086 5.496193 5.357197 4.771324 5.488148 6.430053 6.462030 5.819248 6.573038 6.579018 6.998899 1.499080 0.000000 3.053427 3.527690 4.837989 5.245246 5.956884 6.800167 6.252000 6.108502 6.523675 5.155435 6.744575 6.798332 7.706004 5.957269 7.894551 6.742114 8.320408 2.495518 1.400885 0.000000 3.490080 3.042891 4.477451 5.435008 5.021660 6.465670 5.436249 6.238271 5.407022 5.888309 5.629446 7.310217 6.287450 7.005655 6.483778 7.654676 6.775243 2.521324 1.400589 2.432165 0.000000 4.389044 4.714403 6.110933 6.534283 7.113137 7.846154 7.185266 7.283050 7.540901 6.503174 7.901275 7.942873 8.641882 7.232831 8.959181 7.929653 9.291528 3.782431 2.419007 1.397859 2.802349 0.000000 4.701201 4.365556 5.831315 6.688551 6.353902 7.561740 6.492952 7.394169 6.603576 7.097436 6.976678 8.386332 7.410618 8.116877 7.748933 8.718523 7.943073 3.799168 2.418513 2.801891 1.397733 2.425022 0.000000 5.063735 5.051899 6.529065 7.161568 7.282192 8.185971 7.290381 7.854864 7.574940 7.359645 8.000986 8.666913 8.511365 8.214637 8.895217 8.838762 9.124767 4.289543 2.790782 2.422768 2.423156 1.398842 1.399188 0.000000 2.340322 2.118646 1.139220 2.147357 2.150644 4.226562 4.091532 3.450279 3.462862 2.491426 2.518804 4.537711 4.579281 3.862778 3.915182 4.709708 4.759634 2.560046 4.038175 4.989488 4.775503 6.324626 6.157611 6.818944 0.000000 6.376880 4.583481 3.665376 3.122293 3.233169 1.114966 2.172731 2.131669 2.593930 4.335963 4.246217 2.907398 3.269367 4.767178 4.685343 4.179394 4.278089 5.894524 6.893209 7.745370 7.300250 8.838956 8.455330 9.157327 4.534130 0.000000 6.565806 4.647637 4.209817 3.431400 4.168995 1.111607 2.157119 2.150354 3.400225 4.543451 5.443421 2.558678 4.253389 4.753342 6.008878 3.931329 5.508516 5.890148 6.599646 7.239953 7.024995 8.180006 7.994251 8.522594 5.240452 1.768721 0.000000 4.826483 2.586359 2.845496 3.004649 2.814342 2.184254 1.109411 2.751980 2.167872 4.267609 4.160363 3.929222 3.297901 5.101158 4.845607 4.961698 4.499300 3.870113 4.354907 5.251118 4.516140 6.122415 5.510013 6.234098 3.973009 3.092171 2.632165 0.000000 6.425298 4.176177 4.069114 4.156007 3.439501 2.170737 1.109107 3.485067 2.164377 5.529961 4.586921 4.528590 2.616310 6.232663 4.816272 5.808716 4.010052 5.525853 6.028293 6.976356 5.990050 7.769936 6.904087 7.736781 5.167022 2.626379 2.344546 1.759460 0.000000 3.195625 1.016657 2.150821 2.881615 2.686205 3.567306 2.682832 3.436171 2.883530 3.806012 3.821569 4.640374 4.089351 4.915209 4.798387 5.265825 4.904994 2.118257 2.612797 3.681792 2.909091 4.673497 4.096392 4.841925 3.020267 4.407612 4.215804 1.829669 3.476935 0.000000 2.540323 3.143062 2.588277 2.168026 4.000818 4.751497 5.130028 3.413542 5.048364 1.096380 4.621362 3.865422 6.337798 2.151750 6.000306 3.402139 6.740566 3.091737 4.415449 4.779929 5.595714 6.167825 6.817831 7.059574 2.184875 5.213642 5.517072 4.845440 6.226283 3.980794 0.000000 4.042167 3.608669 2.684039 3.895037 2.164928 5.095297 4.682181 4.847362 3.414218 4.522782 1.091027 6.065822 3.881337 5.805187 2.153889 6.475496 3.404380 4.183087 5.462848 6.659568 5.733884 7.869636 7.105245 8.061735 2.212851 5.019357 6.201207 4.909633 5.555384 4.248418 4.279117 0.000000 6.745950 5.436355 4.779632 3.410309 5.247352 2.616515 4.058570 2.167075 5.009441 3.858445 6.423248 1.089261 6.037010 3.395917 7.246653 2.143297 7.081017 6.394548 7.272539 7.626295 8.067023 8.688523 9.079552 9.359301 5.521304 2.937476 2.288669 4.312826 4.562326 5.343534 4.954642 6.891003 0.000000 7.194983 5.128443 4.723257 5.281722 3.416656 3.695572 2.719709 4.924175 2.162511 6.679438 3.878655 6.112692 1.088327 7.586718 3.403600 7.339067 2.153873 6.453257 7.112014 8.312541 6.846537 9.152716 7.851839 8.946663 5.560073 3.471334 4.222886 3.552715 2.356023 4.670274 7.194128 4.969646 6.229822 0.000000 4.809201 5.172386 4.610012 3.432117 5.902448 5.408658 6.318886 3.909329 6.643693 2.154580 6.686330 3.400623 7.948330 1.087901 7.978352 2.164241 8.540279 5.221011 6.277680 6.238147 7.557591 7.492519 8.619821 8.590559 4.504317 5.831708 5.812708 6.111058 7.305599 5.753519 2.477771 6.468304 4.296139 8.639063 0.000000 6.341385 5.448143 4.656869 5.797749 3.417575 6.034296 5.392677 6.344374 3.891759 6.710067 2.157042 7.613198 3.406528 7.910601 1.088348 8.310961 2.160543 6.240494 7.285379 8.615855 7.160151 9.674694 8.408193 9.582886 4.564441 5.663507 7.060694 5.916846 5.884503 5.742230 6.654090 2.476715 8.206650 4.303291 8.683141 0.000000 6.542693 6.054947 5.419878 3.907563 6.373492 4.617365 5.912240 3.431937 6.626829 3.397631 7.395647 2.154997 7.826931 2.162718 8.480635 1.088471 8.674970 6.561019 7.499594 7.531953 8.609977 8.662387 9.613888 9.635674 5.764417 4.964276 4.592361 5.906125 6.656691 6.285078 4.302662 7.516685 2.469804 8.250517 2.495688 9.325261 0.000000 7.610617 6.024973 5.410309 6.328857 3.897854 5.507006 4.671584 6.381120 3.414734 7.563800 3.406100 7.640812 2.157609 8.640349 2.159980 8.671848 1.088701 7.140097 7.959612 9.301461 7.624023 10.216643 8.722957 9.958231 5.821434 5.059398 6.293745 5.408090 4.685959 5.900079 7.816224 4.303085 7.947267 2.479659 9.589817 2.490404 9.640699 0.000000 2.918990 3.755174 4.847164 5.005730 6.147476 6.804648 6.496080 5.903521 6.811961 4.642061 6.957654 6.415120 8.084924 5.283724 8.207487 6.153635 8.707081 2.690790 2.162959 1.091317 3.418701 2.166142 3.893082 3.414774 4.898979 7.734218 7.232245 5.549930 7.307267 4.069849 4.224337 6.788769 7.284794 8.733610 5.420905 8.928726 6.867487 9.734776 0.000000 3.692296 2.912395 4.193642 5.358507 4.429700 6.203242 5.031407 6.144448 4.775363 5.998284 4.896990 7.351004 5.493803 7.218746 5.605689 7.826703 5.871115 2.738676 2.165253 3.419892 1.090092 3.892366 2.161544 3.411832 4.511271 6.927896 6.849153 4.253141 5.543440 2.747747 5.738751 5.078710 8.087618 6.072466 7.859409 6.247541 8.838803 6.665694 4.317949 0.000000 5.124098 5.614358 6.951735 7.216905 8.045081 8.575157 8.030617 7.925912 8.477979 7.037189 8.867392 8.434239 9.623752 7.605940 9.968868 8.296863 10.310636 4.652083 3.406629 2.157835 3.891409 1.089068 3.411902 2.160916 7.136988 9.595521 8.834033 6.957283 8.612768 5.594877 6.701982 8.801632 9.156694 10.118962 7.748132 10.691076 8.926899 11.252603 2.493620 4.981405 0.000000 5.594773 5.089163 6.511750 7.464989 6.823680 8.109831 6.905081 8.108111 6.951840 7.993919 7.361365 9.167005 7.583125 9.054764 7.965384 9.602408 8.063255 4.676648 3.406181 3.890704 2.157904 3.411289 1.088841 2.160505 6.873089 8.961508 8.528125 5.979976 7.184714 4.724136 7.741428 7.558397 9.809464 7.943316 9.609133 8.579055 10.517935 8.738023 4.981855 2.487951 4.310543 0.000000 6.133230 6.114791 7.598545 8.207870 8.310496 9.122351 8.197132 8.843837 8.532102 8.405181 9.026211 9.618684 9.414997 9.210220 9.867658 9.795253 10.043076 5.378934 3.880202 3.409241 3.409480 2.159671 2.159900 1.089421 7.906345 10.112460 9.391712 7.131093 8.558994 5.844212 8.118453 9.107094 10.264704 9.785817 9.562857 10.544435 10.552576 10.833579 4.314473 4.310518 2.488071 2.487353 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3029730 0.1816185 0.1371545</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-9.91392 -9.91179 -9.91127 -9.91086 -9.90982 -9.90946 -9.90910 -9.90907 -9.90857 -9.90785 -9.90490 -9.90471 -9.90385 -9.90310 -9.90269 -9.89743 -9.89581 -9.89451 -9.89154 -0.96937 -0.84725 -0.79656 -0.78884 -0.78179 -0.73473 -0.71698 -0.69155 -0.69010 -0.68553 -0.67883 -0.65304 -0.61639 -0.58773 -0.57141 -0.55882 -0.55493 -0.53910 -0.53001 -0.52272 -0.50924 -0.49099 -0.46163 -0.45797 -0.43882 -0.43124 -0.41927 -0.41475 -0.41136 -0.40980 -0.40373 -0.39466 -0.38631 -0.38331 -0.37827 -0.37241 -0.36053 -0.35653 -0.35331 -0.34679 -0.34007 -0.33420 -0.32786 -0.32088 -0.31636 -0.31280 -0.30691 -0.30024 -0.29726 -0.28994 -0.28848 -0.23954 -0.23559 -0.22974 -0.22709 -0.22203 -0.21606 -0.20555 -0.20194</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.05426 -0.04386 -0.04133 -0.03812 -0.02993 -0.02794 0.00284 0.05034 0.08288 0.09008 0.09405 0.09810 0.09952 0.10312 0.10916 0.11106 0.12834 0.13036 0.13313 0.13826 0.13959 0.14073 0.14314 0.14456 0.14845 0.15019 0.15688 0.16697 0.17656 0.18314 0.18573 0.19039 0.19999 0.20779 0.21171 0.21574 0.21751 0.22428 0.23381 0.23722 0.24368 0.25206 0.25954 0.26154 0.26645 0.26705 0.27546 0.28262 0.28507 0.28830 0.29391 0.30365 0.30746 0.31389 0.32107 0.32876 0.33510 0.34033 0.34505 0.34985 0.35139 0.35506 0.35731 0.36175 0.36322 0.36657 0.37053 0.37701 0.38100 0.38185 0.38376 0.38888 0.39090 0.39559 0.39770 0.40469 0.40965 0.41090 0.41720 0.41901 0.42236 0.43500 0.43600 0.43893 0.44461 0.45176 0.46031 0.46460 0.47386 0.48091 0.48653 0.49318 0.49543 0.50754 0.51860 0.52452 0.53389 0.54229 0.54391 0.55677 0.56889 0.57583 0.59250 0.59718 0.61684 0.62794 0.63234 0.63917 0.64351 0.64960 0.65765 0.65995 0.66816 0.67461 0.69081 0.70053 0.70925 0.73137 0.73588 0.74721 0.75001 0.77381 0.78497 0.79929 0.82954 0.83795 0.84618 0.87308 0.89768 0.90684 0.91346 0.92002 0.92329 0.93055 0.94296 0.95478 0.96046 0.96372 0.99997 1.00997 1.02005 1.02860 1.03825 1.04313 1.05223 1.08234 1.08425 1.10167 1.11113 1.11982 1.13979 1.15346 1.16382 1.17197 1.20301 1.22675 1.23530 1.24818 1.25991 1.26460 1.28761 1.31282 1.34881 1.35956 1.40868 1.42577 1.48113 1.49952 1.51389 1.61139 1.74646 22.27613 22.32631 22.40474 22.51256 22.53733 22.55435 22.57090 22.58210 22.58638 22.59757 22.62466 22.66158 22.67893 22.68073 22.69413 22.69555 22.70826 22.73223 22.75568 22.78971 22.81447 22.82207 31.52094 41.58110</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="278">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
                     <array dataType="xsd:string"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="278">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2824 3.7095 -1.4259</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1873 5.2728 -6.4601 2.2824 3.7095 -1.4259</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-83.7593 18.4923 -13.4142 16.1294 -12.8492 -56.0260 29.8444 17.0132 17.2168 7.5674</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6164.6089 -3326.6328 -1275.0069 -168.5930 182.2352 -183.5183 185.3943 43.3560 225.4865 -1502.1814 -1302.8749 -754.5926 63.8361 2.8419 -82.4066</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="O"
                                 id="a1"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19NO/c24-22(18-10-2-1-3-11-18)23-21-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)21/h1-13,21,23H,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,16,17,14,15,12,13,20,21,10,11,6,7,8,9,19,4,5,3,18,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:43O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s4s6;s5s7;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2;s18;s19;s19;s20;s21;s22s23;s3;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.311760 4.970097 6.229642 5.237173 6.047203 5.278253 5.841577 5.668315 7.104623 6.187569 6.936146 6.533695 7.512225 6.763732 2.574825 1.419814 2.448713 0.000000 4.274601 4.885454 6.267419 6.990323 7.185768 8.524793 7.796562 7.956218 7.808779 6.970859 7.696491 8.764679 8.806713 7.892728 8.716330 8.755146 9.227532 3.811231 2.454311 1.410126 2.826472 0.000000 4.866958 4.338791 5.815935 6.647939 6.353116 7.452497 6.427840 7.315952 6.564595 7.109664 7.018494 8.295576 7.386214 8.118489 7.801530 8.672688 7.967257 3.860075 2.456026 2.825361 1.412376 2.447897 0.000000 5.101517 5.143366 6.616115 7.384753 7.340005 8.513140 7.616266 8.178652 7.725886 7.602188 7.929899 9.053909 8.616464 8.543879 8.808611 9.236178 9.124254 4.344646 2.837855 2.448234 2.449469 1.415360 1.414164 0.000000 2.280760 2.040057 1.104495 2.129368 2.132512 4.237518 4.100608 3.454020 3.456237 2.500880 2.529725 4.547247 4.579769 3.893668 3.941985 4.740717 4.783296 2.466211 3.961913 4.886510 4.783825 6.248898 6.170612 6.797286 0.000000 6.580268 4.707588 3.746528 3.191742 3.342657 1.109708 2.162171 2.160541 2.681530 4.405285 4.393701 2.935407 3.389578 4.837412 4.861388 4.232958 4.441061 6.046567 7.087740 8.346726 7.120299 9.443571 8.382941 9.461901 4.598389 0.000000 6.791007 4.710182 4.216263 3.439559 4.222473 1.107293 2.169770 2.143300 3.466708 4.559696 5.527907 2.580613 4.373829 4.786648 6.138447 3.968047 5.652082 6.038841 6.806672 8.022506 6.683758 8.963340 7.792638 8.862519 5.218727 1.770809 0.000000 5.115579 2.792448 2.944509 3.121501 2.890250 2.178094 1.109256 2.828645 2.194276 4.416135 4.241202 4.014762 3.317010 5.258041 4.923269 5.093169 4.551545 4.108078 4.642646 5.988003 4.300652 6.847837 5.438117 6.616167 4.038619 3.077652 2.570448 0.000000 6.609651 4.346327 4.111453 4.221857 3.455773 2.169206 1.105781 3.535547 2.151497 5.617823 4.600894 4.602687 2.599191 6.340654 4.831750 5.911368 4.011329 5.693529 6.284592 7.668021 5.824419 8.502714 6.889646 8.164575 5.168774 2.548167 2.379750 1.768765 0.000000 3.231062 1.020237 2.171350 2.877513 2.846059 3.689484 2.914514 3.482927 3.111198 3.762572 3.973459 4.657483 4.344249 4.879297 5.007605 5.257804 5.158864 2.087785 2.601719 3.940981 2.607780 4.918335 3.935020 4.918328 2.970090 4.570390 4.272618 2.086213 3.765368 0.000000 2.864286 3.157912 2.614287 2.170677 4.025177 4.797924 5.210988 3.440110 5.096858 1.096885 4.637476 3.882927 6.385927 2.169372 6.032491 3.426985 6.790255 3.270140 4.576610 5.098351 5.639389 6.448919 6.887518 7.235525 2.193737 5.281622 5.528820 5.000677 6.310404 3.919058 0.000000 3.706157 3.572314 2.698470 3.928910 2.171896 5.176534 4.727651 4.911603 3.439814 4.546860 1.096577 6.133469 3.901062 5.852965 2.174943 6.545299 3.433310 3.950548 5.248059 6.225744 5.820418 7.495948 7.163011 7.908435 2.228479 5.165017 6.270415 4.996086 5.573861 4.335736 4.271321 0.000000 7.093884 5.526656 4.819826 3.436492 5.317608 2.641193 4.116764 2.171420 5.090753 3.883771 6.515304 1.097680 6.151718 3.425968 7.373077 2.166716 7.216597 6.640650 7.576089 8.553755 7.819837 9.600156 8.957468 9.783502 5.534027 2.938645 2.313063 4.362937 4.620959 5.376544 4.980588 6.969308 0.000000 7.158723 5.226322 4.758487 5.354479 3.439299 3.780830 2.732150 5.011203 2.171587 6.757156 3.901666 6.223428 1.097139 7.692198 3.434498 7.459805 2.176392 6.435793 7.142229 8.550154 6.707214 9.435069 7.805620 9.109777 5.562708 3.560994 4.348026 3.540837 2.320527 4.934900 7.250578 4.998196 6.345743 0.000000 5.229756 5.231568 4.666549 3.466129 5.967880 5.480773 6.432071 3.956413 6.733692 2.174612 6.747963 3.432667 8.046076 1.095370 8.060047 2.185741 8.640870 5.494938 6.565828 6.929882 7.531056 8.127734 8.650092 8.915681 4.541752 5.909035 5.855875 6.281722 7.424432 5.702980 2.498678 6.506124 4.338948 8.745252 0.000000 6.008511 5.472365 4.705353 5.875270 3.454113 6.162943 5.458100 6.454551 3.940015 6.772678 2.178399 7.733492 3.437908 7.999264 1.095396 8.428405 2.181706 6.023502 7.069842 8.164843 7.258031 9.272829 8.484636 9.420507 4.601483 5.854049 7.201852 6.002197 5.906723 5.940134 6.679507 2.503906 8.341559 4.345079 8.758456 0.000000 6.981115 6.148602 5.485455 3.951017 6.459526 4.676847 6.013748 3.468090 6.729343 3.431870 7.492970 2.175759 7.950641 2.185351 8.605602 1.095706 8.812383 6.866705 7.849607 8.484159 8.462268 9.578437 9.564073 10.075171 5.807353 5.011366 4.633345 6.033934 6.761339 6.276296 4.340774 7.596612 2.494562 8.378110 2.530081 9.452608 0.000000 7.413410 6.102528 5.467278 6.421824 3.939662 5.633961 4.721888 6.498663 3.455359 7.650471 3.437329 7.776812 2.180057 8.755010 2.181478 8.810298 1.095720 7.016064 7.854542 9.156287 7.624448 10.116730 8.754647 9.941722 5.854851 5.225295 6.453261 5.453878 4.684702 6.166924 7.871903 4.343514 8.094796 2.506614 9.697429 2.520294 9.787835 0.000000 2.533720 3.979942 5.050802 5.712245 6.183116 7.757582 7.287525 6.906945 7.121809 5.406782 6.572385 7.660292 8.230901 6.359941 7.770115 7.443924 8.526581 2.657942 2.161521 1.094833 3.429946 2.190838 3.919750 3.450070 4.731621 8.564972 8.355142 6.507836 8.194810 4.435514 4.669553 6.144930 8.632413 9.035240 6.467918 8.264776 8.283051 9.502884 0.000000 4.034968 2.684049 4.031580 4.987130 4.319189 5.511073 4.362786 5.563757 4.408193 5.766265 5.089365 6.720894 5.231851 6.892144 5.828116 7.319383 5.888186 2.821671 2.192666 3.448628 1.096956 3.922410 2.168165 3.435874 4.591065 6.361287 5.968263 3.467572 4.855186 2.126868 5.716242 5.430935 7.355440 5.677993 7.618238 6.622747 8.300800 6.716506 4.340479 0.000000 4.933148 5.835911 7.159396 7.821139 8.146004 9.492511 8.832854 8.830268 8.837528 7.648824 8.602999 9.557789 9.851961 8.491580 9.650774 9.424008 10.231622 4.677096 3.445319 2.174458 3.921965 1.095501 3.441120 2.180387 7.042519 10.411640 9.924053 7.887121 9.564257 5.935508 7.048279 8.312763 10.416879 10.505888 8.602106 10.156091 10.192241 11.124216 2.527979 5.017773 0.000000 5.825433 5.010901 6.447641 7.274483 6.805632 7.729008 6.593323 7.789218 6.806857 7.875757 7.499212 8.788393 7.495137 8.866326 8.137718 9.293440 8.132184 4.747172 3.447183 3.920827 2.176000 3.441475 1.095602 2.179640 6.918051 8.652754 7.983170 5.611091 6.885598 4.448452 7.752454 7.769860 9.351226 7.775428 9.468567 8.842114 10.174857 8.832406 5.015068 2.489768 4.347547 0.000000 6.172514 6.216420 7.695738 8.439786 8.385772 9.473208 8.548130 9.183495 8.706248 8.650814 8.970585 10.024698 9.547476 9.545074 9.797354 10.206599 10.064666 5.440254 3.933583 3.441394 3.441951 2.182287 2.179869 1.095729 7.892527 10.440356 9.761286 7.527061 9.025022 5.934913 8.293884 8.964925 10.715071 9.981953 9.891504 10.393530 11.009709 10.839208 4.359745 4.337619 2.513750 2.510947 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2965598 0.1714529 0.1331003</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= 271 272 272 272 272 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 16653 NPrTT= 85639 LenC2= 14527 LenP2D= 45747.</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= 278 RedAO= T EigKep= 4.91D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 272 272 272 272 273 MxSgAt= 43 MxSgA2= 43.</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">-978.026827317581</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.053434014032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026606696450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.248457230939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195023216907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.690237680552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.558219550388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.369384715986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.679147035435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.408182398530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038797682543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412017124661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003834726132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412090368932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073244270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412143717335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053348404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412007104824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000136612511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412016420870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009316046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412011498104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004922766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412017960991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006462887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412018186365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412018191466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412018191997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412018192079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.412018192072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-978.412018192</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.743761243670e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.090050395201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.229795948509e+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">IVT=      253824 IEndB=      253824 NGot=   402653184 MDV=   402493563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402493563 LenY=   402415838</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">Fock matrices will be formed incrementally for  20 cycles.</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">2.29368859e-01 2.08864983e-01 -1.52873436e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 7 6 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002927449 -0.014940974 0.069041971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001979595 0.001848220 0.008983444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004660929 0.005675394 0.009407300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005410150 0.001738701 0.012161015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000506253 -0.001925867 0.010386406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007800287 -0.000431817 -0.010499951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003002253 0.001834770 -0.009184197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009146532 -0.006138525 -0.010014094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003390020 0.000505128 -0.009833507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005172144 0.002882922 0.008275590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001080457 -0.001035137 0.005576407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587182 0.000900388 -0.002367270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443426 -0.000177309 -0.003596461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000775139 -0.008347645 0.005598820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001497139 0.008628166 0.006634011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004229142 -0.010878046 0.001995551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004768236 0.010517480 -0.002588964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003685776 0.014966901 -0.062233486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010735242 -0.000488288 0.004723735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043237 -0.007553207 0.005456990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004429784 0.006967612 -0.003319224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004112358 -0.009246197 0.001613654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004377023 0.007810487 -0.005116285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010074626 -0.000048342 -0.005699145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002540792 -0.002972715 -0.021370347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003332635 0.001627420 -0.002759815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804161 -0.000994516 0.003969153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003352872 -0.003308263 -0.001947857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001115442 0.001657880 0.003206374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005845531 -0.000113136 -0.001914713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000565448 0.001158858 -0.000426053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277814 -0.001314971 0.003182529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002579400 -0.000189592 -0.004617837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000861976 -0.000411798 -0.005425240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001053039 -0.003223948 0.003937340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609422 0.003853472 0.003079424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002291071 -0.004669420 -0.000455954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001865300 0.004415017 -0.001398992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001596325 -0.001408308 0.001580906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002393712 0.003209933 0.000122181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002295537 -0.003794405 -0.000021049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001940820 0.003657006 -0.002149303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003893125 -0.000243327 -0.001993058</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069041971</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009799714</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427910757079</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427961957219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051200140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427961950613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427962097314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427962217415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427962232875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427962233279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427962233320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427962233309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-978.427962233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.733193712966e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.035735431145e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.203255739170e+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">IVT=      253824 IEndB=      253824 NGot=   402653184 MDV=   402493563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402493563 LenY=   402415838</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">Fock matrices will be formed incrementally for  20 cycles.</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="278">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
                     <array dataType="xsd:string" dictRef="x:label" size="278">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="278">-18.728924 -14.025586 -9.999449 -9.946846 -9.924198 -9.919812 -9.917997 -9.917676 -9.916605 -9.916294 -9.915609 -9.915602 -9.913455 -9.912283 -9.910626 -9.908588 -9.908286 -9.907272 -9.906609 -9.905243 -9.904302 -9.901905 -9.901598 -9.898845 -0.941384 -0.846184 -0.789761 -0.782946 -0.775698 -0.728750 -0.714840 -0.688435 -0.686877 -0.682849 -0.675296 -0.651322 -0.617523 -0.586082 -0.571799 -0.554859 -0.552863 -0.537535 -0.528129 -0.521348 -0.513559 -0.489186 -0.458412 -0.455517 -0.436589 -0.431730 -0.417831 -0.414056 -0.409838 -0.408311 -0.401277 -0.391609 -0.385306 -0.381726 -0.377813 -0.370916 -0.358344 -0.354280 -0.351090 -0.348208 -0.339585 -0.334183 -0.323726 -0.318457 -0.315873 -0.311200 -0.306582 -0.299753 -0.295247 -0.293875 -0.289425 -0.235933 -0.233847 -0.228141 -0.227742 -0.221871 -0.216614 -0.206477 -0.201077 -0.071700 -0.049170 -0.045339 -0.040313 -0.034123 -0.032297 0.012032 0.042787 0.079034 0.089493 0.092113 0.096573 0.100782 0.101838 0.105658 0.110616 0.124050 0.125339 0.130024 0.134477 0.136215 0.138129 0.141633 0.144690 0.148553 0.151075 0.159956 0.165731 0.168674 0.174957 0.182482 0.193544 0.196419 0.200921 0.208562 0.209765 0.217306 0.219328 0.229364 0.233502 0.241833 0.249624 0.253806 0.258973 0.262764 0.265883 0.272338 0.277700 0.280891 0.284439 0.292136 0.293992 0.303559 0.309688 0.321701 0.323820 0.328720 0.332465 0.336340 0.339307 0.347126 0.350290 0.353293 0.355366 0.359640 0.362926 0.370045 0.372234 0.373783 0.376990 0.380347 0.381728 0.387756 0.389984 0.394975 0.397667 0.401503 0.405712 0.408908 0.412887 0.416414 0.419760 0.424859 0.430111 0.437785 0.440203 0.445820 0.457757 0.468920 0.470678 0.477114 0.481620 0.490639 0.501628 0.511184 0.519077 0.525439 0.529550 0.536549 0.540799 0.554900 0.565159 0.567293 0.592063 0.605104 0.613779 0.621018 0.624751 0.625956 0.629155 0.648157 0.654617 0.661081 0.674209 0.679608 0.690423 0.704309 0.714882 0.721208 0.731485 0.756087 0.767796 0.788315 0.812376 0.832479 0.836193 0.841273 0.861184 0.892408 0.897579 0.909753 0.922660 0.924606 0.928340 0.935947 0.947963 0.955642 0.961408 0.979245 1.007044 1.014561 1.022375 1.026043 1.039394 1.049540 1.084243 1.086039 1.105853 1.109360 1.121736 1.142224 1.156063 1.174931 1.177325 1.197988 1.221294 1.227078 1.235869 1.247982 1.263530 1.296935 1.310297 1.330632 1.339750 1.399168 1.437193 1.478591 1.479889 1.502948 1.609364 1.739119 22.269590 22.323093 22.397976 22.498432 22.536108 22.547594 22.564972 22.579357 22.583336 22.589802 22.618187 22.658892 22.671148 22.675082 22.683072 22.686188 22.697969 22.712978 22.743699 22.768384 22.796889 22.797546 31.529018 41.579508</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="278">29.117621 22.044667 15.956897 15.956590 15.953765 15.954812 15.955192 15.954209 15.955950 15.956129 15.954498 15.953900 15.955812 15.956165 15.954511 15.955697 15.956630 15.954619 15.955647 15.954341 15.955546 15.954337 15.955445 15.954068 2.424338 2.036827 1.514021 1.514059 1.490658 1.435873 1.567970 1.655396 1.590639 1.621199 1.623356 1.607766 1.636100 1.484084 1.622250 1.328242 1.475370 1.485855 1.596614 1.419616 1.455182 1.161007 1.100170 1.067758 1.339146 1.346982 1.373988 1.202651 1.324145 1.380465 1.221597 1.380463 1.268756 1.206723 1.287571 1.256203 1.302195 1.458248 1.696514 1.170163 1.223372 1.449612 1.194932 1.324540 1.269049 1.176744 1.433185 1.381340 1.384296 1.444511 1.440075 1.191995 1.264012 1.330601 1.383327 1.254816 1.216740 1.693726 2.295607 1.646046 1.452514 1.398751 1.384055 1.416494 1.464643 1.933017 1.307277 1.636173 1.349095 1.228192 1.439676 1.440535 1.460377 1.424717 1.300901 1.239380 1.150775 1.153365 1.258035 1.180705 1.137789 1.187951 1.071266 1.364258 1.381039 1.332274 1.650477 1.395349 1.327944 1.265160 1.535732 1.573819 1.503263 1.310289 1.231490 1.308958 1.187633 1.373658 1.293032 1.148166 1.278755 1.229454 1.355775 1.401437 1.224209 1.365627 1.551737 1.332248 1.472644 1.690887 1.390585 1.630044 1.423967 1.653096 1.550216 1.643706 1.867864 1.667173 2.028039 2.056097 1.551259 1.712301 1.640617 1.658913 1.724122 1.779055 1.737124 1.839453 1.463869 1.998525 1.577517 1.811651 1.726845 1.811290 2.024137 1.754458 1.962539 1.867420 2.150431 1.904633 1.979247 1.818522 2.132124 1.873174 1.907953 2.132420 2.040676 2.094569 1.967726 1.979939 1.888016 1.886857 1.865406 1.933390 1.894321 2.314530 2.196272 2.178742 2.088110 1.996113 1.962399 2.068724 2.024630 2.186769 2.627524 3.232241 2.539075 2.018964 3.204600 2.340390 2.016054 2.139514 2.527754 2.184468 2.099737 2.617742 2.528447 2.358486 2.498719 2.403687 2.286696 2.248708 2.335430 2.703839 2.458774 2.519043 2.608673 2.961196 2.874572 2.895113 2.997280 2.834454 2.768187 2.905568 2.795249 2.938216 2.929837 2.954148 2.947373 2.948204 2.966012 2.723998 3.002845 3.028844 2.828507 2.801294 2.653542 2.804629 2.741706 2.671290 2.610512 2.802294 2.698235 2.860123 2.755456 2.756426 3.014121 2.963555 2.778703 2.772352 2.716897 2.801186 2.802939 3.014337 3.244423 2.967340 2.929129 2.999677 3.623384 5.133191 57.412647 57.409752 57.407013 57.409265 57.415666 57.406086 57.409054 57.404438 57.404048 57.401068 57.410661 57.390563 57.397086 57.400188 57.400581 57.381249 57.401081 57.398312 57.388524 57.381057 57.387853 57.386981 80.072730 105.843408</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.733193712966D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8665.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-16T15:43:15.000+01:00</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O N C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.232764 -0.390686 -0.490193 0.385410 0.451374 -0.571420 -0.638353 0.298035 0.347387 -0.394078 -0.461976 -0.401005 -0.445238 -0.273896 -0.250770 -0.251754 -0.239372 0.117891 0.285404 -0.390150 -0.408506 -0.222243 -0.221468 -0.232970 0.265821 0.245530 0.222924 0.200682 0.225712 0.313878 0.277815 0.246135 0.236915 0.244763 0.233588 0.233756 0.231334 0.231723 0.258466 0.259536 0.234634 0.233873 0.234257</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="78">-9.91981 -9.91800 -9.91768 -9.91660 -9.91629 -9.91561 -9.91560 -9.91345 -9.91228 -9.91063 -9.90859 -9.90829 -9.90727 -9.90661 -9.90524 -9.90430 -9.90191 -9.90160 -9.89884 -0.94138 -0.84618 -0.78976 -0.78295 -0.77570 -0.72875 -0.71484 -0.68844 -0.68688 -0.68285 -0.67530 -0.65132 -0.61752 -0.58608 -0.57180 -0.55486 -0.55286 -0.53753 -0.52813 -0.52135 -0.51356 -0.48919 -0.45841 -0.45552 -0.43659 -0.43173 -0.41783 -0.41406 -0.40984 -0.40831 -0.40128 -0.39161 -0.38531 -0.38173 -0.37781 -0.37092 -0.35834 -0.35428 -0.35109 -0.34821 -0.33958 -0.33418 -0.32373 -0.31846 -0.31587 -0.31120 -0.30658 -0.29975 -0.29525 -0.29387 -0.28942 -0.23593 -0.23385 -0.22814 -0.22774 -0.22187 -0.21661 -0.20648 -0.20108</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.07170 -0.04917 -0.04534 -0.04031 -0.03412 -0.03230 0.01203 0.04279 0.07903 0.08949 0.09211 0.09657 0.10078 0.10184 0.10566 0.11062 0.12405 0.12534 0.13002 0.13448 0.13621 0.13813 0.14163 0.14469 0.14855 0.15108 0.15996 0.16573 0.16867 0.17496 0.18248 0.19354 0.19642 0.20092 0.20856 0.20976 0.21731 0.21933 0.22936 0.23350 0.24183 0.24962 0.25381 0.25897 0.26276 0.26588 0.27234 0.27770 0.28089 0.28444 0.29214 0.29399 0.30356 0.30969 0.32170 0.32382 0.32872 0.33246 0.33634 0.33931 0.34713 0.35029 0.35329 0.35537 0.35964 0.36293 0.37004 0.37223 0.37378 0.37699 0.38035 0.38173 0.38776 0.38998 0.39498 0.39767 0.40150 0.40571 0.40891 0.41289 0.41641 0.41976 0.42486 0.43011 0.43779 0.44020 0.44582 0.45776 0.46892 0.47068 0.47711 0.48162 0.49064 0.50163 0.51118 0.51908 0.52544 0.52955 0.53655 0.54080 0.55490 0.56516 0.56729 0.59206 0.60510 0.61378 0.62102 0.62475 0.62596 0.62916 0.64816 0.65462 0.66108 0.67421 0.67961 0.69042 0.70431 0.71488 0.72121 0.73148 0.75609 0.76780 0.78832 0.81238 0.83248 0.83619 0.84127 0.86118 0.89241 0.89758 0.90975 0.92266 0.92461 0.92834 0.93595 0.94796 0.95564 0.96141 0.97924 1.00704 1.01456 1.02237 1.02604 1.03939 1.04954 1.08424 1.08604 1.10585 1.10936 1.12174 1.14222 1.15606 1.17493 1.17733 1.19799 1.22129 1.22708 1.23587 1.24798 1.26353 1.29693 1.31030 1.33063 1.33975 1.39917 1.43719 1.47859 1.47989 1.50295 1.60936 1.73912 22.26959 22.32309 22.39798 22.49843 22.53611 22.54759 22.56497 22.57936 22.58334 22.58980 22.61819 22.65889 22.67115 22.67508 22.68307 22.68619 22.69797 22.71298 22.74370 22.76838 22.79689 22.79755 31.52902 41.57951</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="278">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.290171 -0.397786 -0.469253 0.370452 0.425792 -0.553147 -0.620044 0.278756 0.349169 -0.396511 -0.436859 -0.383401 -0.436366 -0.261427 -0.247841 -0.250831 -0.237352 0.156820 0.268596 -0.352350 -0.363463 -0.224225 -0.235753 -0.227482 0.267646 0.242856 0.219688 0.195972 0.221466 0.307438 0.264147 0.244866 0.230304 0.234759 0.230028 0.230316 0.228542 0.228047 0.273044 0.223325 0.231662 0.228846 0.231727</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">1.75726490e-01 8.55174824e-02 -1.57798320e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4467 0.2174 -4.0108</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0415</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.7951 -132.1968 -135.0878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6038 1.1552 -3.1307</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8981 -0.5035 -3.3946 2.6038 1.1552 -3.1307</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-111.1052 29.3092 -18.2876 44.7439 -24.6184 -39.8675 11.3557 14.7077 22.3246 13.3269</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6281.4683 -3268.3659 -1363.2733 -22.3569 88.6814 -131.5260 149.7551 122.8282 168.3660 -1674.8665 -1301.1874 -758.8602 11.8421 5.3278 -34.8377</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">-978.4279622</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.532E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.743E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8981634,-0.374376,-2.5237874,1.9358301,0.8588385,-2.3275781</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C22H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1757265 0.0855175 -1.5779832</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.59678242"
                        y3="-0.30283033"
                        z3="2.23180918">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013111 -0.000002494 0.000009131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000046399 -0.000023117 0.000012584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021148 -0.000018175 -0.000000370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008524 0.000006185 0.000011042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003989 0.000012070 0.000003681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006150 -0.000005703 0.000011739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001234 0.000011170 -0.000000521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008206 0.000000702 -0.000015526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001401 0.000005408 0.000000744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001310 0.000013005 -0.000012206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001482 -0.000006266 0.000005909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000332 0.000011506 -0.000014924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005439 -0.000001256 -0.000001489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008382 -0.000008386 -0.000007499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003542 0.000003829 0.000001935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001429 0.000000298 0.000004534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002577 0.000002428 0.000009513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001806 0.000002709 -0.000017093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015201 -0.000006860 -0.000003770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003151 0.000000943 0.000005510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000020734 -0.000005293 0.000003225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006412 -0.000005949 -0.000013279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021298 0.000005062 -0.000001720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007647 -0.000014350 0.000016005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001003 0.000001887 -0.000002352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001141 0.000009099 -0.000000752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006939 0.000008042 -0.000002078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002053 0.000002501 -0.000005645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005708 0.000003489 -0.000000163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000018809 0.000007857 0.000002508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004368 -0.000005361 -0.000000509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001675 -0.000001798 0.000002229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000960 0.000003072 -0.000004240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004343 0.000006563 0.000004148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003785 -0.000000592 -0.000005669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002733 -0.000000988 0.000005853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005545 0.000002689 -0.000008931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000006323 0.000004220 0.000004977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003215 -0.000007533 -0.000000434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000004353 0.000001744 -0.000002068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000003163 -0.000007332 0.000003167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000005264 -0.000002450 0.000002958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000562 -0.000002573 -0.000000157</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.60611389"
                        y3="-0.06588083"
                        z3="0.13731683"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.77338751"
                        y3="0.07538757"
                        z3="0.68492164"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.59233985"
                        y3="-1.21031826"
                        z3="0.44457672"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.36947265"
                        y3="1.42339437"
                        z3="0.27182703"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.83524329"
                        y3="-0.5023876"
                        z3="-1.76924929"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.81022155"
                        y3="0.60595545"
                        z3="-2.11275304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.47900388"
                        y3="-1.47432376"
                        z3="-0.64223651"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78562321"
                        y3="1.70230175"
                        z3="-1.06042718"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39035317"
                        y3="-2.2237783"
                        z3="1.42527318"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43349597"
                        y3="2.45009915"
                        z3="1.24530587"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.12563973"
                        y3="-2.74152604"
                        z3="-0.69204854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.24650082"
                        y3="3.00214058"
                        z3="-1.38141944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03899953"
                        y3="-3.47080882"
                        z3="1.35938114"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.90094176"
                        y3="3.74236651"
                        z3="0.9186832"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.92210524"
                        y3="-3.73226496"
                        z3="0.28704575"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.30564989"
                        y3="4.0221697"
                        z3="-0.40500922"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.70846363"
                        y3="-0.21395818"
                        z3="0.96495416"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.0505593"
                        y3="-0.28082765"
                        z3="0.28056843"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.11329246"
                        y3="-0.90790682"
                        z3="0.97930515"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.29704214"
                        y3="0.28003407"
                        z3="-1.00027179"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.39462087"
                        y3="-0.99868971"
                        z3="0.397574"/>
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                        id="a23"
                        x3="-4.58221997"
                        y3="0.1940435"
                        z3="-1.57969444"/>
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                        id="a24"
                        x3="-5.63181926"
                        y3="-0.45187716"
                        z3="-0.88616108"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.59683148"
                        y3="0.12206149"
                        z3="1.77421421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.79810119"
                        y3="-0.00806948"
                        z3="-1.5242888"/>
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                        id="a27"
                        x3="3.02259977"
                        y3="-1.10121984"
                        z3="-2.68160661"/>
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                        id="a28"
                        x3="0.81311031"
                        y3="0.1423196"
                        z3="-2.25855889"/>
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                        x3="2.08579544"
                        y3="1.04830092"
                        z3="-3.08801713"/>
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                        id="a30"
                        x3="-0.72426579"
                        y3="-0.12672471"
                        z3="-0.8742277"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.69788176"
                        y3="-2.01697932"
                        z3="2.25042367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1039323"
                        y3="2.23495785"
                        z3="2.26882085"/>
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                        id="a33"
                        x3="3.80642281"
                        y3="-2.94669986"
                        z3="-1.5283132"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.56747524"
                        y3="3.21431155"
                        z3="-2.40887894"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.86044289"
                        y3="-4.22560299"
                        z3="2.13283973"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.94377768"
                        y3="4.52114243"
                        z3="1.68781589"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.43993492"
                        y3="-4.6950362"
                        z3="0.21290608"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.66481644"
                        y3="5.0216012"
                        z3="-0.6747095"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.90930473"
                        y3="-1.30668328"
                        z3="1.97831696"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.50839717"
                        y3="0.82497285"
                        z3="-1.53355711"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.20791254"
                        y3="-1.49054448"
                        z3="0.94232798"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.76759954"
                        y3="0.63941599"
                        z3="-2.56337192"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.62810357"
                        y3="-0.51833592"
                        z3="-1.33740632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H19NO/c24-22(18-10-2-1-3-11-18)23-21-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)21/h1-13,21,23H,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,16,17,14,15,12,13,20,21,10,11,6,7,8,9,19,4,5,3,18,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:43O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s4s6;s5s7;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2;s18;s19;s19;s20;s21;s22s23;s3;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213711</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H19NO)]</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="O"
                        id="a1"
                        x3="-1.59678"
                        y3="-0.30283"
                        z3="2.23181"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.60611"
                        y3="-0.06588"
                        z3="0.13732"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.77339"
                        y3="0.07539"
                        z3="0.68492"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.59234"
                        y3="-1.21032"
                        z3="0.44458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.36947"
                        y3="1.42339"
                        z3="0.27183"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.83524"
                        y3="-0.50239"
                        z3="-1.76925"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.81022"
                        y3="0.60596"
                        z3="-2.11275"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.4790"
                        y3="-1.47432"
                        z3="-0.64224"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78562"
                        y3="1.7023"
                        z3="-1.06043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39035"
                        y3="-2.22378"
                        z3="1.42527"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4335"
                        y3="2.4501"
                        z3="1.24531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.12564"
                        y3="-2.74153"
                        z3="-0.69205"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2465"
                        y3="3.00214"
                        z3="-1.38142"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0390"
                        y3="-3.47081"
                        z3="1.35938"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.90094"
                        y3="3.74237"
                        z3="0.91868"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.92211"
                        y3="-3.73227"
                        z3="0.28705"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.30565"
                        y3="4.02217"
                        z3="-0.40501"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.70846"
                        y3="-0.21396"
                        z3="0.96495"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.05056"
                        y3="-0.28083"
                        z3="0.28057"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.11329"
                        y3="-0.90791"
                        z3="0.97931"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.29704"
                        y3="0.28003"
                        z3="-1.00027"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.39462"
                        y3="-0.99869"
                        z3="0.39757"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.58222"
                        y3="0.19404"
                        z3="-1.57969"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.63182"
                        y3="-0.45188"
                        z3="-0.88616"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.59683"
                        y3="0.12206"
                        z3="1.77421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7981"
                        y3="-0.00807"
                        z3="-1.52429"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0226"
                        y3="-1.10122"
                        z3="-2.68161"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.81311"
                        y3="0.14232"
                        z3="-2.25856"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.0858"
                        y3="1.0483"
                        z3="-3.08802"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.72427"
                        y3="-0.12673"
                        z3="-0.87423"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.69788"
                        y3="-2.01698"
                        z3="2.25042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.10393"
                        y3="2.23496"
                        z3="2.26882"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.80642"
                        y3="-2.9467"
                        z3="-1.52831"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.56747"
                        y3="3.21431"
                        z3="-2.40888"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.86044"
                        y3="-4.2256"
                        z3="2.13284"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.94378"
                        y3="4.52114"
                        z3="1.68782"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.43994"
                        y3="-4.69504"
                        z3="0.21291"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.66482"
                        y3="5.0216"
                        z3="-0.67471"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.90931"
                        y3="-1.30668"
                        z3="1.97832"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.5084"
                        y3="0.82497"
                        z3="-1.53356"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.20791"
                        y3="-1.49054"
                        z3="0.94233"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.7676"
                        y3="0.63942"
                        z3="-2.56337"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.6281"
                        y3="-0.51834"
                        z3="-1.33741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C22H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</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/C22H19NO/c24-22(18-10-2-1-3-11-18)23-21-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)21/h1-13,21,23H,14-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,16,17,14,15,12,13,20,21,10,11,6,7,8,9,19,4,5,3,18,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:43O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s4s6;s5s7;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2;s18;s19;s19;s20;s21;s22s23;s3;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/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-18846.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=000213711-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">000213711</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 14 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 2 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000305 0.000052 0.115460 0.026398</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">-7.558329e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1880.7323545250</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="O"
                                 id="a1"
                                 x3="-1.596782"
                                 y3="-0.30283"
                                 z3="2.231809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.606114"
                                 y3="-0.065881"
                                 z3="0.137317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.773388"
                                 y3="0.075388"
                                 z3="0.684922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.59234"
                                 y3="-1.210318"
                                 z3="0.444577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.369473"
                                 y3="1.423394"
                                 z3="0.271827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.835243"
                                 y3="-0.502388"
                                 z3="-1.769249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.810222"
                                 y3="0.605955"
                                 z3="-2.112753">
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                                 x3="-3.050559"
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                                 id="a24"
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                           </atom>
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                                 id="a40"
                                 x3="-2.508397"
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                                 id="a41"
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                                 id="a42"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19NO/c24-22(18-10-2-1-3-11-18)23-21-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)21/h1-13,21,23H,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,16,17,14,15,12,13,20,21,10,11,6,7,8,9,19,4,5,3,18,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:43O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s4s6;s5s7;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2;s18;s19;s19;s20;s21;s22s23;s3;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 6.580267 4.707588 3.746527 3.191742 3.342657 1.109708 2.162170 2.160541 2.681530 4.405285 4.393700 2.935407 3.389578 4.837412 4.861388 4.232959 4.441061 6.046568 7.087739 8.346726 7.120299 9.443571 8.382941 9.461901 4.598389 0.000000 6.791007 4.710183 4.216264 3.439560 4.222473 1.107294 2.169770 2.143300 3.466709 4.559696 5.527908 2.580613 4.373830 4.786649 6.138448 3.968047 5.652083 6.038842 6.806672 8.022506 6.683758 8.963341 7.792638 8.862519 5.218727 1.770809 0.000000 5.115578 2.792448 2.944510 3.121502 2.890250 2.178094 1.109256 2.828646 2.194276 4.416135 4.241202 4.014762 3.317011 5.258041 4.923270 5.093169 4.551545 4.108078 4.642646 5.988003 4.300651 6.847837 5.438117 6.616166 4.038619 3.077652 2.570449 0.000000 6.609650 4.346327 4.111452 4.221857 3.455773 2.169207 1.105780 3.535547 2.151498 5.617822 4.600893 4.602687 2.599191 6.340654 4.831750 5.911368 4.011330 5.693529 6.284591 7.668020 5.824418 8.502714 6.889646 8.164574 5.168774 2.548167 2.379751 1.768765 0.000000 3.231062 1.020238 2.171351 2.877513 2.846059 3.689484 2.914514 3.482927 3.111198 3.762572 3.973460 4.657483 4.344249 4.879298 5.007606 5.257803 5.158865 2.087785 2.601719 3.940980 2.607780 4.918335 3.935020 4.918327 2.970090 4.570390 4.272618 2.086212 3.765367 0.000000 2.864286 3.157912 2.614287 2.170677 4.025177 4.797923 5.210988 3.440110 5.096858 1.096885 4.637475 3.882927 6.385927 2.169372 6.032492 3.426985 6.790255 3.270141 4.576610 5.098351 5.639389 6.448919 6.887518 7.235525 2.193736 5.281622 5.528821 5.000678 6.310404 3.919058 0.000000 3.706156 3.572314 2.698470 3.928910 2.171896 5.176535 4.727651 4.911604 3.439814 4.546860 1.096577 6.133469 3.901062 5.852966 2.174944 6.545299 3.433310 3.950548 5.248059 6.225743 5.820418 7.495948 7.163011 7.908434 2.228480 5.165017 6.270415 4.996087 5.573861 4.335737 4.271321 0.000000 7.093884 5.526656 4.819826 3.436493 5.317608 2.641193 4.116764 2.171420 5.090753 3.883771 6.515304 1.097679 6.151719 3.425967 7.373077 2.166716 7.216598 6.640650 7.576089 8.553754 7.819837 9.600156 8.957468 9.783502 5.534027 2.938646 2.313063 4.362938 4.620960 5.376544 4.980588 6.969309 0.000000 7.158723 5.226323 4.758487 5.354479 3.439299 3.780831 2.732151 5.011203 2.171587 6.757156 3.901666 6.223428 1.097139 7.692198 3.434498 7.459806 2.176392 6.435794 7.142229 8.550154 6.707214 9.435070 7.805620 9.109777 5.562708 3.560994 4.348027 3.540837 2.320527 4.934900 7.250578 4.998197 6.345743 0.000000 5.229756 5.231568 4.666549 3.466130 5.967880 5.480772 6.432071 3.956413 6.733692 2.174612 6.747962 3.432667 8.046076 1.095370 8.060047 2.185741 8.640871 5.494939 6.565828 6.929882 7.531056 8.127735 8.650092 8.915681 4.541752 5.909036 5.855876 6.281723 7.424432 5.702980 2.498678 6.506124 4.338948 8.745252 0.000000 6.008511 5.472365 4.705352 5.875269 3.454113 6.162943 5.458100 6.454551 3.940014 6.772677 2.178399 7.733492 3.437908 7.999264 1.095395 8.428405 2.181706 6.023502 7.069842 8.164843 7.258031 9.272830 8.484637 9.420507 4.601483 5.854049 7.201852 6.002197 5.906723 5.940134 6.679507 2.503906 8.341558 4.345079 8.758455 0.000000 6.981115 6.148602 5.485455 3.951017 6.459526 4.676846 6.013748 3.468089 6.729343 3.431871 7.492970 2.175759 7.950641 2.185350 8.605602 1.095706 8.812383 6.866706 7.849607 8.484159 8.462268 9.578437 9.564072 10.075171 5.807353 5.011366 4.633345 6.033934 6.761339 6.276296 4.340775 7.596612 2.494561 8.378110 2.530081 9.452607 0.000000 7.413409 6.102528 5.467277 6.421824 3.939662 5.633961 4.721888 6.498663 3.455359 7.650471 3.437329 7.776812 2.180056 8.755010 2.181478 8.810298 1.095719 7.016064 7.854541 9.156286 7.624447 10.116730 8.754647 9.941721 5.854851 5.225294 6.453261 5.453877 4.684702 6.166923 7.871902 4.343514 8.094796 2.506613 9.697429 2.520294 9.787835 0.000000 2.533721 3.979942 5.050802 5.712245 6.183116 7.757581 7.287525 6.906946 7.121809 5.406782 6.572385 7.660292 8.230901 6.359941 7.770116 7.443924 8.526581 2.657942 2.161521 1.094832 3.429946 2.190838 3.919749 3.450070 4.731620 8.564973 8.355143 6.507836 8.194810 4.435514 4.669554 6.144930 8.632414 9.035240 6.467918 8.264776 8.283051 9.502884 0.000000 4.034967 2.684049 4.031580 4.987130 4.319189 5.511073 4.362787 5.563757 4.408193 5.766265 5.089365 6.720895 5.231851 6.892144 5.828116 7.319383 5.888186 2.821671 2.192666 3.448628 1.096956 3.922410 2.168166 3.435874 4.591065 6.361286 5.968263 3.467571 4.855185 2.126868 5.716243 5.430935 7.355440 5.677993 7.618238 6.622747 8.300800 6.716505 4.340479 0.000000 4.933149 5.835911 7.159397 7.821140 8.146004 9.492511 8.832854 8.830268 8.837529 7.648824 8.602999 9.557790 9.851961 8.491582 9.650774 9.424009 10.231622 4.677096 3.445319 2.174459 3.921965 1.095500 3.441120 2.180387 7.042519 10.411640 9.924054 7.887122 9.564257 5.935509 7.048280 8.312763 10.416880 10.505888 8.602106 10.156091 10.192242 11.124215 2.527979 5.017773 0.000000 5.825433 5.010901 6.447642 7.274483 6.805633 7.729008 6.593324 7.789219 6.806857 7.875757 7.499213 8.788393 7.495138 8.866326 8.137719 9.293441 8.132184 4.747172 3.447183 3.920827 2.176000 3.441475 1.095603 2.179640 6.918051 8.652755 7.983170 5.611091 6.885598 4.448452 7.752455 7.769860 9.351227 7.775428 9.468568 8.842115 10.174858 8.832406 5.015068 2.489769 4.347547 0.000000 6.172515 6.216421 7.695739 8.439787 8.385773 9.473208 8.548131 9.183495 8.706248 8.650814 8.970585 10.024699 9.547477 9.545075 9.797354 10.206600 10.064667 5.440254 3.933583 3.441394 3.441951 2.182287 2.179869 1.095729 7.892526 10.440357 9.761287 7.527062 9.025022 5.934913 8.293885 8.964925 10.715071 9.981953 9.891505 10.393530 11.009709 10.839208 4.359745 4.337619 2.513749 2.510948 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H19NO</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="O"
                                 id="a1"
                                 x3="-1.717688"
                                 y3="0.466324"
                                 z3="-2.117392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.611969"
                                 y3="-0.014385"
                                 z3="-0.124713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.747121"
                                 y3="0.066398"
                                 z3="-0.732333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.460509"
                                 y3="1.367197"
                                 z3="-0.307496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.478128"
                                 y3="-1.268552"
                                 z3="-0.569163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.8642"
                                 y3="0.428296"
                                 z3="1.716143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.957852"
                                 y3="-0.812972"
                                 z3="1.902881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.371046"
                                 y3="1.532964"
                                 z3="0.779003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.979779"
                                 y3="-1.720414"
                                 z3="0.683848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.124121"
                                 y3="2.503349"
                                 z3="-1.098488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.585857"
                                 y3="-2.112089"
                                 z3="-1.701736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.905578"
                                 y3="2.830392"
                                 z3="1.018536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.567664"
                                 y3="-3.005805"
                                 z3="0.768636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.663187"
                                 y3="3.778535"
                                 z3="-0.846536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.179879"
                                 y3="-3.390343"
                                 z3="-1.610349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.56972"
                                 y3="3.943822"
                                 z3="0.225385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.669818"
                                 y3="-3.842768"
                                 z3="-0.365556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.761016"
                                 y3="0.161928"
                                 z3="-0.880154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.069877"
                                 y3="-0.010693"
                                 z3="-0.151347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.215448"
                                 y3="0.618765"
                                 z3="-0.701177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.205239"
                                 y3="-0.793631"
                                 z3="1.025325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.470807"
                                 y3="0.492104"
                                 z3="-0.071505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.464116"
                                 y3="-0.924985"
                                 z3="1.652047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.598026"
                                 y3="-0.276632"
                                 z3="1.110063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.523955"
                                 y3="0.181512"
                                 z3="-1.807904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.854049"
                                 y3="0.073671"
                                 z3="1.361328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.041264"
                                 y3="0.885322"
                                 z3="2.709055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.931918"
                                 y3="-0.475547"
                                 z3="2.155969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.317067"
                                 y3="-1.380406"
                                 z3="2.781364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.686968"
                                 y3="-0.130726"
                                 z3="0.886091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.414179"
                                 y3="2.36943"
                                 z3="-1.923839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.190579"
                                 y3="-1.76502"
                                 z3="-2.663911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.604559"
                                 y3="2.959799"
                                 z3="1.854944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.954321"
                                 y3="-3.351411"
                                 z3="1.73547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.382633"
                                 y3="4.629073"
                                 z3="-1.477178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.254439"
                                 y3="-4.025711"
                                 z3="-2.499527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.003965"
                                 y3="4.926145"
                                 z3="0.442286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.127698"
                                 y3="-4.83437"
                                 z3="-0.277957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.094795"
                                 y3="1.192553"
                                 z3="-1.625768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.347435"
                                 y3="-1.341316"
                                 z3="1.434624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.349018"
                                 y3="0.987198"
                                 z3="-0.500163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.562891"
                                 y3="-1.540279"
                                 z3="2.553158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.573807"
                                 y3="-0.378996"
                                 z3="1.597912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C22H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19NO/c24-22(18-10-2-1-3-11-18)23-21-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)21/h1-13,21,23H,14-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,16,17,14,15,12,13,20,21,10,11,6,7,8,9,19,4,5,3,18,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:43O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s4s6;s5s7;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2;s18;s19;s19;s20;s21;s22s23;s3;s6;s6;s7;s7;s2;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2965598 0.1714529 0.1331003</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= 16653 NPrTT= 85639 LenC2= 14527 LenP2D= 45747.</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= 278 RedAO= T EigKep= 4.91D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43.</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">-978.059767273225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.021606761809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038160511416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.233164339369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211557577559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.830707278707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.402457060662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.397389122172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.566681843466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.423589482192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026200360020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427632672601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004043190409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427772274553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139601952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427806740445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034465892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427808967408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002226962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427916136222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107168814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427916667597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000531375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427916647355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427917083080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000435724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427917092191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427917092974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427917093113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427917093127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.427917093174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-978.427917093</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.733196050652e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.035735894740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.203256018057e+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=763115335.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      254284 IEndB=      254284 NGot=   939524096 MDV=   187267442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267442 LenY=   187189717</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=  38781 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523384 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=762873807.</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= 38781 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.35D+02 8.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.34D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.68D-01 5.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.96D-04 9.25D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 5.55D-08 1.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 6.88D-12 2.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.34D-15 3.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 617 with 132 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 239.87 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">258.760 -13.350 249.124 16.109 -16.937 211.738</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">419.141 -42.017 437.312 63.018 -63.377 477.305</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">PT5325.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-16T16:05:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.72893 -14.02559 -9.99946 -9.94685 -9.92419 -9.91981 -9.91800 -9.91766 -9.91661 -9.91630 -9.91562 -9.91557 -9.91346 -9.91228 -9.91063 -9.90858 -9.90829 -9.90726 -9.90661 -9.90522 -9.90431 -9.90191 -9.90159 -9.89883 -0.94139 -0.84619 -0.78976 -0.78294 -0.77569 -0.72874 -0.71484 -0.68844 -0.68687 -0.68285 -0.67529 -0.65132 -0.61752 -0.58608 -0.57180 -0.55485 -0.55287 -0.53753 -0.52813 -0.52134 -0.51356 -0.48918 -0.45841 -0.45551 -0.43659 -0.43173 -0.41783 -0.41405 -0.40984 -0.40831 -0.40127 -0.39161 -0.38530 -0.38173 -0.37781 -0.37092 -0.35834 -0.35428 -0.35109 -0.34820 -0.33958 -0.33418 -0.32373 -0.31846 -0.31587 -0.31120 -0.30658 -0.29975 -0.29524 -0.29387 -0.28942 -0.23594 -0.23385 -0.22814 -0.22773 -0.22187 -0.21661 -0.20648 -0.20109</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.07170 -0.04916 -0.04534 -0.04030 -0.03412 -0.03229 0.01203 0.04278 0.07904 0.08950 0.09211 0.09657 0.10078 0.10185 0.10567 0.11063 0.12406 0.12534 0.13004 0.13447 0.13624 0.13814 0.14164 0.14470 0.14858 0.15107 0.15995 0.16574 0.16868 0.17497 0.18248 0.19356 0.19643 0.20093 0.20856 0.20976 0.21732 0.21934 0.22938 0.23355 0.24186 0.24964 0.25383 0.25900 0.26277 0.26591 0.27237 0.27772 0.28087 0.28446 0.29215 0.29402 0.30357 0.30967 0.32173 0.32384 0.32875 0.33247 0.33634 0.33932 0.34713 0.35028 0.35330 0.35538 0.35964 0.36294 0.37006 0.37224 0.37379 0.37701 0.38036 0.38174 0.38777 0.39002 0.39501 0.39766 0.40152 0.40573 0.40890 0.41290 0.41639 0.41981 0.42484 0.43011 0.43780 0.44020 0.44583 0.45776 0.46891 0.47069 0.47709 0.48164 0.49063 0.50165 0.51121 0.51907 0.52546 0.52956 0.53656 0.54083 0.55486 0.56517 0.56733 0.59207 0.60512 0.61380 0.62103 0.62475 0.62599 0.62918 0.64821 0.65460 0.66115 0.67421 0.67961 0.69041 0.70433 0.71488 0.72120 0.73151 0.75608 0.76777 0.78832 0.81236 0.83252 0.83622 0.84127 0.86120 0.89243 0.89759 0.90976 0.92265 0.92463 0.92842 0.93595 0.94800 0.95566 0.96142 0.97923 1.00708 1.01457 1.02237 1.02610 1.03937 1.04954 1.08424 1.08603 1.10585 1.10934 1.12173 1.14224 1.15607 1.17494 1.17732 1.19806 1.22134 1.22709 1.23593 1.24803 1.26353 1.29694 1.31032 1.33067 1.33976 1.39919 1.43720 1.47857 1.47991 1.50298 1.60935 1.73912 22.26959 22.32310 22.39798 22.49843 22.53611 22.54760 22.56498 22.57936 22.58334 22.58980 22.61819 22.65889 22.67115 22.67509 22.68307 22.68620 22.69798 22.71298 22.74370 22.76839 22.79690 22.79755 31.52901 41.57950</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O N C C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.290135 -0.397875 -0.469676 0.370789 0.426101 -0.552957 -0.620141 0.278539 0.349214 -0.396523 -0.436954 -0.383561 -0.436281 -0.261482 -0.247828 -0.250804 -0.237360 0.156851 0.268546 -0.352283 -0.363453 -0.224314 -0.235738 -0.227429 0.267737 0.242828 0.219679 0.195960 0.221488 0.307462 0.264149 0.244827 0.230330 0.234796 0.230037 0.230290 0.228536 0.228058 0.272999 0.223342 0.231693 0.228834 0.231709</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N C C C 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="24">-0.290135 -0.090413 -0.201938 0.370789 0.426101 -0.090450 -0.202693 0.278539 0.349214 -0.132374 -0.192127 -0.153231 -0.201485 -0.031445 -0.017538 -0.022268 -0.009302 0.156851 0.268546 -0.079284 -0.140111 0.007379 -0.006905 0.004280</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">2.56761013e-01 -3.24386956e-01 1.53492609e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.58760352e+02 -1.33504430e+01 2.49124323e+02 1.61091752e+01 -1.69371042e+01 2.11738056e+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">-7.9426 -0.0009 -0.0006 -0.0001 1.5385 6.9050 11.4298 23.8669 32.9087</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">8.7288 23.7582 32.7906 43.7882 56.2363 90.1154 116.1587 132.8264 162.1797 180.7106 198.0087 248.1428 275.0222 283.8079 307.0269 325.8195 350.1391 380.1731 403.9100 421.4277 431.8554 460.5069 475.1958 494.1863 511.4050 538.0631 548.0242 581.4063 587.3804 614.5954 624.5208 639.7293 661.1031 686.2538 702.6962 708.4103 732.7757 743.9010 763.2714 769.5711 773.9740 792.5320 810.5410 856.2172 862.7258 881.8964 883.2574 892.6848 923.7290 935.0651 950.8227 957.0951 969.0782 983.9821 989.2572 990.4240 992.0276 1003.7348 1006.1106 1027.9591 1036.3734 1047.6762 1057.5536 1082.8174 1103.2000 1106.8210 1123.5667 1157.3153 1167.6804 1173.3054 1175.5927 1181.0917 1189.9538 1197.1990 1215.4525 1225.8628 1231.1640 1248.1872 1256.5295 1293.5639 1316.8190 1319.1841 1330.8390 1349.3922 1366.7517 1381.9489 1384.5067 1401.1063 1428.7255 1432.5998 1443.3647 1451.5490 1452.4117 1477.2894 1486.8004 1489.7009 1495.0808 1566.9021 1587.4875 1595.0249 1601.7714 1609.6272 1611.0265 1612.5641 2963.5768 2970.3697 3021.5267 3031.4324 3036.3620 3110.4968 3116.0613 3118.6411 3122.5230 3125.3265 3131.2588 3138.4970 3140.5051 3144.1926 3157.6554 3160.5012 3161.9360 3169.2249 3560.7869</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">5.1225 5.5596 4.2673 5.2059 5.0480 3.8511 4.5774 4.0810 3.6037 4.0193 5.2887 3.4817 4.3476 5.1052 4.8304 3.9422 3.0501 5.3459 2.8343 4.2777 2.5610 2.9748 4.2348 4.0707 1.3786 4.1494 3.5406 2.8232 3.6721 6.3648 6.0944 6.2115 6.3357 5.0783 1.6995 3.5381 2.7312 3.1838 2.0889 1.6310 1.6608 2.3487 5.1688 1.2499 2.0581 1.6436 1.4407 4.6243 2.7824 1.4505 1.5218 1.5116 2.0045 1.4370 4.0451 1.4311 1.3661 1.8274 2.6886 2.3274 2.8935 2.3355 2.4977 1.5791 2.0937 2.0732 2.8409 1.2282 1.8820 1.0582 1.0768 1.3013 1.1234 1.9967 2.1339 1.3442 1.7455 1.6697 1.5146 1.4387 1.3298 1.6263 1.4362 2.6882 1.4003 5.1256 9.0893 2.3230 2.0938 2.2215 2.1627 1.5814 1.2176 1.3628 2.0192 2.5063 2.0360 6.5277 6.4782 6.5664 6.6181 6.0535 6.0722 6.3002 1.0649 1.0616 1.0985 1.0837 1.0952 1.0872 1.0871 1.0869 1.0888 1.0886 1.0872 1.0930 1.0934 1.0923 1.0958 1.1007 1.1006 1.1005 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0002 0.0018 0.0027 0.0059 0.0094 0.0184 0.0364 0.0424 0.0558 0.0773 0.1222 0.1263 0.1937 0.2423 0.2683 0.2466 0.2203 0.4552 0.2724 0.4476 0.2814 0.3717 0.5634 0.5857 0.2124 0.7078 0.6265 0.5623 0.7465 1.4165 1.4005 1.4977 1.6315 1.4091 0.4944 1.0461 0.8641 1.0381 0.7170 0.5691 0.5861 0.8692 2.0007 0.5399 0.9025 0.7532 0.6622 2.1711 1.3988 0.7472 0.8106 0.8158 1.1091 0.8197 2.3324 0.8271 0.7921 1.0847 1.6035 1.4490 1.8310 1.5104 1.6459 1.0909 1.5013 1.4964 2.1130 0.9692 1.5119 0.8583 0.8768 1.0695 0.9372 1.6862 1.8574 1.1902 1.5588 1.5326 1.4090 1.4184 1.3586 1.6675 1.4987 2.8839 1.5411 5.7673 10.2653 2.6868 2.5181 2.6862 2.6546 1.9631 1.5134 1.7523 2.6298 3.2770 2.6813 9.4426 9.6189 9.8427 10.0042 9.2407 9.2854 9.6524 5.5107 5.5188 5.9091 5.8678 5.9492 6.1977 6.2189 6.2284 6.2547 6.2651 6.2804 6.3434 6.3535 6.3621 6.4372 6.4781 6.4834 6.5126 8.0468</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">4.3179 0.2919 0.3336 3.0682 2.7989 0.2289 0.6627 2.3509 1.3582 1.1553 1.3666 2.6842 0.0979 12.5460 5.3227 0.0837 0.4070 1.7000 0.2324 6.0273 5.8401 0.5446 5.0577 0.6444 75.7507 4.7925 10.1517 34.5914 32.2260 1.2143 18.9077 7.7321 3.6338 8.3133 62.4886 25.5901 15.0314 10.9566 12.9228 52.3201 50.9809 22.0521 1.5077 1.6944 22.5879 12.5497 0.5796 1.1423 0.7426 2.8353 2.2189 3.7191 2.7129 1.7581 1.3831 0.0322 0.3743 5.2458 1.3360 20.0602 5.6501 1.9100 1.4591 20.8186 12.1895 0.2924 13.8188 5.3358 8.1395 1.0788 0.2681 2.3028 11.7034 1.1135 9.7441 5.3913 13.6161 18.4837 17.0653 37.0863 0.2386 12.1735 134.1379 4.7927 1.2199 4.1747 1.5035 2.0543 19.4910 11.0041 3.7203 257.2993 23.7448 19.3427 72.0652 21.2018 44.2320 100.1178 1.8233 0.9218 38.8439 1.3431 3.7107 3.5520 16.2146 50.6038 36.3674 10.1381 47.8645 11.0536 9.0312 9.5418 1.4973 2.3842 2.0574 18.8674 24.8737 23.3953 17.0379 39.0486 28.8338 22.4747 13.8528</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 7 6 6 6 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 1 1 1</array>
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                        id="a35"
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                        y3="-4.225603"
                        z3="2.13284"/>
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                        x3="3.439935"
                        y3="-4.695036"
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                        id="a43"
                        x3="-6.628104"
                        y3="-0.518336"
                        z3="-1.337406"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H19NO/c24-22(18-10-2-1-3-11-18)23-21-19-12-6-4-8-16(19)14-15-17-9-5-7-13-20(17)21/h1-13,21,23H,14-15H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
