<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.39583"
                        y3="-0.18637"
                        z3="-2.20938"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.90318"
                        y3="-0.09071"
                        z3="-2.47222"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.59185"
                        y3="-0.41583"
                        z3="-2.14965"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.0860"
                        y3="-0.13584"
                        z3="-0.80227"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.01336"
                        y3="-1.19078"
                        z3="-0.50856"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7104"
                        y3="1.29448"
                        z3="-0.43373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.37955"
                        y3="-0.55952"
                        z3="-0.10958"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.41511"
                        y3="-0.80829"
                        z3="-0.91934"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.12386"
                        y3="1.58604"
                        z3="0.65278"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.4049"
                        y3="-1.16093"
                        z3="-0.8519"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.25004"
                        y3="2.34403"
                        z3="-1.19264"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54175"
                        y3="-0.36497"
                        z3="1.26945"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.46888"
                        y3="-0.94588"
                        z3="0.1215"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.4251"
                        y3="2.91462"
                        z3="0.96876"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.58307"
                        y3="-1.56669"
                        z3="-0.21883"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.94658"
                        y3="3.66993"
                        z3="-0.87593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.72017"
                        y3="-0.77449"
                        z3="1.89897"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.10707"
                        y3="3.95778"
                        z3="0.20539"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.74186"
                        y3="-1.37649"
                        z3="1.1571"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.21449"
                        y3="0.17631"
                        z3="0.51178"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.71764"
                        y3="-2.19546"
                        z3="0.70784"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.19691"
                        y3="0.04818"
                        z3="1.49715"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.70539"
                        y3="-2.31675"
                        z3="1.68883"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.44235"
                        y3="-1.19621"
                        z3="2.08671"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.2762"
                        y3="-2.1290"
                        z3="-1.03831"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.00498"
                        y3="-1.44686"
                        z3="0.57227"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.54743"
                        y3="0.78427"
                        z3="1.25689"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.27834"
                        y3="-1.30144"
                        z3="-1.92912"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.91256"
                        y3="2.11245"
                        z3="-2.0305"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.75847"
                        y3="0.11542"
                        z3="1.85416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.58939"
                        y3="-0.0053"
                        z3="-2.74984"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.07508"
                        y3="3.13509"
                        z3="1.81345"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.37774"
                        y3="-2.03023"
                        z3="-0.80064"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.36735"
                        y3="4.47938"
                        z3="-1.46989"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.84364"
                        y3="-0.62023"
                        z3="2.96927"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.12877"
                        y3="4.99086"
                        z3="0.45276"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.65904"
                        y3="-1.69313"
                        z3="1.64961"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.03021"
                        y3="1.14149"
                        z3="0.03706"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.15046"
                        y3="-3.07027"
                        z3="0.39372"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.77592"
                        y3="0.9189"
                        z3="1.80124"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.90261"
                        y3="-3.28692"
                        z3="2.1423"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.21019"
                        y3="-1.29392"
                        z3="2.85245"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.83132"
                        y3="0.16649"
                        z3="-3.45222"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C21H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H19NO2/c23-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-20(22-24)17-10-4-1-5-11-17/h1-15,23-24H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,18,19,22,23,14,16,15,17,20,21,9,11,10,12,5,13,6,7,8,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.2/rA:43OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s3s5;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s13;s13;s20;s21;s22s23;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/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-23960.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=000276108.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">000276108</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 16 14 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 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 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 0 2 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 31 3 43 8 5 6 7 8 25 26 9 11 10 12 13 14 27 15 28 16 29 17 30 20 21 18 32 19 33 18 34 19 35 36 37 22 38 23 39 24 40 24 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4417 0.9875 1.389 1.0157 1.3034 1.5517 1.524 1.5273 1.5099 1.1157 1.1109 1.4005 1.4031 1.4015 1.4021 1.4875 1.3985 1.0896 1.3977 1.0937 1.3966 1.093 1.3974 1.0891 1.4027 1.4025 1.3979 1.0884 1.3981 1.0885 1.3989 1.0886 1.3988 1.0884 1.0881 1.0881 1.3973 1.0913 1.3974 1.0889 1.3987 1.089 1.3989 1.0889 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 3 2 1 1 1 5 5 6 4 4 4 8 8 25 4 4 9 4 4 10 3 3 5 6 6 14 7 7 15 6 6 16 7 7 17 8 8 20 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 13 13 22 13 13 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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="72">31 43 8 5 6 7 6 7 7 8 25 26 25 26 26 9 11 11 10 12 12 5 13 13 14 27 27 15 28 28 16 29 29 17 30 30 20 21 21 18 32 32 19 33 33 18 34 34 19 35 35 16 36 36 17 37 37 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">110.6232 102.506 114.6889 108.2505 108.7763 104.5321 114.6874 109.0032 111.0638 115.7228 107.3355 109.219 108.9524 109.7796 105.2977 121.9904 118.4528 119.5368 119.8991 120.3694 119.7271 117.3184 126.3176 116.3505 120.0904 120.5639 119.3452 120.0924 119.4836 120.422 120.2607 119.2932 120.4457 119.9989 120.4002 119.5968 119.8178 120.0378 120.1442 120.2359 119.7649 119.9992 120.1338 119.7967 120.0695 120.0699 119.882 120.0477 120.209 119.8113 119.9792 119.8031 120.1209 120.0759 119.8383 120.1059 120.0555 119.7728 119.7873 120.4372 119.7477 120.1851 120.0646 120.1456 119.8293 120.0241 120.1663 119.8475 119.986 120.0201 120.0021 119.9773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">31 31 31 43 2 2 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 25 25 26 26 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 3 3 5 5 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 8 8 21 21 8 8 20 20 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 38 38 13 13 39 39 20 20 40 40 21 21 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 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="109">4 4 4 3 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 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="109">5 6 7 8 5 13 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 3 13 3 13 3 13 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 20 21 20 21 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 22 38 22 38 23 39 23 39 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">58.7857 -66.4272 174.8691 -179.0127 179.371 0.7666 -76.9593 44.9139 158.587 44.682 166.5552 -79.7717 169.8988 -68.228 45.4451 154.0365 -27.601 32.6825 -148.955 -91.4481 86.9144 -13.9781 166.7923 101.5809 -77.6486 -131.1174 49.653 52.5704 -128.6845 -68.4361 110.309 176.7331 -4.5217 178.9438 -1.3066 0.5986 -179.6518 -179.0708 0.6891 -0.6671 179.0928 -179.1336 1.3897 0.101 -179.3758 179.0036 -1.7313 -0.2274 179.0378 -60.4443 119.3931 120.9394 -59.2232 -0.1834 179.9181 -179.9361 0.1654 0.1234 -179.7919 179.5952 -0.3201 0.3186 -179.8984 -179.4385 0.3445 0.1301 179.8817 -179.141 0.6106 -179.4956 1.0977 0.6672 -178.7396 179.7485 -0.8413 -0.4146 178.9956 -0.1687 179.9841 179.7295 -0.1177 -0.2212 179.9615 179.6939 -0.1234 0.101 179.9483 -179.6816 0.1656 0.0944 179.9118 -179.6568 0.1606 -0.4038 179.9658 178.9991 -0.6313 -0.1021 179.7561 -179.513 0.3452 -0.1109 -179.841 179.5187 -0.2113 0.3653 -179.9046 -179.4927 0.2374</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">236</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= 14755 LenP2D= 46779.</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= 7.82D-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 16 out of a maximum of 236</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">0.00078 0.00155 0.00551 0.00717 0.00811 0.01376 0.01390 0.01459 0.01620 0.01869 0.02015 0.02056 0.02066 0.02076 0.02094 0.02096 0.02098 0.02102 0.02105 0.02106 0.02106 0.02108 0.02109 0.02111 0.02112 0.02113 0.02114 0.02115 0.02116 0.02117 0.02120 0.02122 0.02126 0.02142 0.02743 0.03654 0.04450 0.05421 0.05728 0.07858 0.09090 0.09802 0.13399 0.15572 0.15911 0.15928 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16014 0.16016 0.16057 0.16174 0.16648 0.17125 0.19546 0.21945 0.21985 0.21987 0.22004 0.22006 0.22008 0.22773 0.23585 0.23617 0.24025 0.24379 0.25181 0.26143 0.26308 0.28735 0.29821 0.30727 0.31587 0.32057 0.32682 0.34168 0.34484 0.34564 0.34670 0.34847 0.34933 0.34938 0.34958 0.34976 0.34979 0.34987 0.35000 0.35008 0.35028 0.35053 0.35217 0.38657 0.41190 0.41502 0.41625 0.41703 0.41879 0.42002 0.42533 0.44741 0.45099 0.45228 0.45342 0.45479 0.45644 0.45697 0.45802 0.45862 0.45896 0.46083 0.46112 0.48756 0.49073 0.50773 0.67604 0.74071</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.10843197D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00229295 0.00000228 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000120 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="226">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="226">2.78571 1.90628 2.75664 1.87454 2.49981 2.95785 2.92223 2.91881 2.90503 2.09333 2.08568 2.67713 2.68087 2.67576 2.67863 2.81477 2.67329 2.07131 2.67121 2.06598 2.66559 2.06858 2.66922 2.07162 2.69439 2.69547 2.66885 2.07141 2.67169 2.07166 2.67482 2.07145 2.67293 2.07134 2.07103 2.07130 2.66540 2.06120 2.66360 2.06901 2.67172 2.07042 2.67238 2.07005 2.07042 1.81616 1.78389 2.00901 1.89870 1.91289 1.86119 1.97637 1.87543 1.93521 2.03223 1.85511 1.90703 1.90143 1.90006 1.86038 2.15583 2.05741 2.06953 2.09471 2.10825 2.07925 1.97983 2.23573 2.06721 2.10724 2.10570 2.07018 2.10032 2.06591 2.11678 2.10874 2.06618 2.10822 2.10336 2.09269 2.08680 2.14591 2.07308 2.06401 2.09898 2.08842 2.09579 2.10074 2.08892 2.09352 2.09868 2.09054 2.09396 2.09767 2.09024 2.09523 2.08319 2.09930 2.10070 2.08500 2.10000 2.09816 2.10275 2.08617 2.09425 2.11216 2.09453 2.07633 2.10575 2.08430 2.09311 2.09674 2.08932 2.09712 2.08475 2.09966 2.09878 0.90808 -1.26137 2.92595 -3.08954 3.12329 0.01367 -1.08133 1.03987 3.04111 1.05007 -3.11192 -1.11068 -3.08999 -0.96879 1.03245 2.49438 -0.67819 0.37092 -2.80165 -1.73873 1.37189 -0.33244 2.85700 1.70101 -1.39273 -2.41386 0.77558 0.50999 -2.66023 -1.58656 1.52641 2.67432 -0.49590 3.11362 -0.04084 0.00321 3.13193 -3.11149 0.04054 0.00069 -3.13046 -3.09455 0.06670 -0.00001 -3.12195 3.08888 -0.08067 -0.00528 3.10836 -0.50587 2.65688 2.66909 -0.45134 -0.00552 3.13470 -3.13450 0.00572 0.00629 -3.13267 3.12765 -0.01131 -0.00232 3.14000 3.12858 -0.01228 0.00432 3.13565 -3.10941 0.02192 -3.11006 0.02628 0.01048 -3.13637 3.12866 -0.03302 0.00722 3.12873 0.00384 -3.13994 -3.13638 0.00303 -0.00725 -3.14060 3.13171 -0.00164 0.00004 -3.13936 3.14090 0.00150 0.00197 3.13532 -3.12934 0.00402 -0.01916 3.12959 3.12771 -0.00673 -0.01641 3.12635 -3.13812 0.00464 0.00992 -3.13165 -3.13887 0.00274 0.00777 -3.13384 -3.13500 0.00658</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="226">-0.00023 -0.00047 -0.00036 -0.00006 0.00010 0.00009 -0.00017 0.00003 0.00033 0.00005 -0.00007 -0.00008 -0.00002 0.00001 -0.00012 -0.00048 0.00000 -0.00001 -0.00009 0.00005 -0.00007 0.00003 0.00001 -0.00001 0.00003 0.00011 -0.00005 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00011 0.00001 -0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00019 0.00011 0.00002 -0.00036 0.00004 -0.00002 0.00018 -0.00025 -0.00004 -0.00030 0.00014 0.00033 0.00015 0.00003 -0.00010 0.00008 -0.00047 0.00038 0.00007 -0.00041 0.00010 0.00029 -0.00001 -0.00012 0.00014 0.00002 0.00013 -0.00016 -0.00005 0.00015 -0.00010 -0.00009 -0.00005 0.00015 0.00019 0.00002 -0.00020 -0.00006 0.00001 0.00005 -0.00008 0.00007 0.00001 -0.00001 0.00006 -0.00005 0.00004 -0.00004 0.00000 0.00006 0.00001 -0.00007 0.00003 -0.00004 0.00000 0.00010 -0.00004 -0.00006 0.00009 0.00011 -0.00020 0.00006 -0.00015 0.00008 0.00006 -0.00008 0.00002 -0.00011 0.00010 0.00002 -0.00096 -0.00109 -0.00112 0.00035 -0.00073 0.00003 -0.00054 -0.00055 -0.00054 -0.00040 -0.00042 -0.00041 -0.00016 -0.00018 -0.00017 -0.00019 -0.00009 -0.00037 -0.00027 -0.00050 -0.00040 -0.00313 -0.00282 -0.00319 -0.00288 -0.00305 -0.00273 0.00194 0.00125 0.00205 0.00137 0.00162 0.00093 0.00022 0.00051 0.00012 0.00041 -0.00026 -0.00039 -0.00017 -0.00029 0.00024 0.00071 -0.00006 0.00041 -0.00014 0.00007 0.00018 0.00039 0.00092 0.00049 0.00173 0.00129 0.00004 0.00003 -0.00024 -0.00026 -0.00005 -0.00007 -0.00054 -0.00055 0.00006 0.00007 0.00019 0.00020 -0.00018 -0.00018 -0.00039 -0.00039 -0.00023 -0.00040 0.00020 0.00003 0.00012 -0.00004 -0.00030 -0.00046 -0.00016 -0.00015 -0.00014 -0.00014 0.00005 0.00009 0.00007 0.00010 0.00011 0.00010 0.00010 0.00009 0.00006 0.00003 0.00006 0.00003 -0.00002 0.00004 0.00015 0.00020 0.00021 0.00016 0.00036 0.00031 -0.00008 -0.00007 -0.00013 -0.00012 -0.00002 -0.00003 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="226">2.78548 1.90581 2.75629 1.87448 2.49991 2.95793 2.92206 2.91884 2.90536 2.09339 2.08561 2.67705 2.68085 2.67577 2.67851 2.81429 2.67328 2.07130 2.67112 2.06602 2.66552 2.06860 2.66923 2.07161 2.69442 2.69558 2.66880 2.07139 2.67173 2.07165 2.67483 2.07144 2.67287 2.07133 2.07102 2.07129 2.66534 2.06120 2.66350 2.06902 2.67167 2.07042 2.67239 2.07006 2.07040 1.81613 1.78390 2.00882 1.89882 1.91291 1.86084 1.97641 1.87540 1.93540 2.03199 1.85507 1.90672 1.90156 1.90039 1.86053 2.15587 2.05731 2.06961 2.09424 2.10864 2.07932 1.97942 2.23583 2.06750 2.10722 2.10558 2.07031 2.10034 2.06604 2.11662 2.10869 2.06634 2.10812 2.10327 2.09264 2.08694 2.14609 2.07310 2.06381 2.09892 2.08843 2.09583 2.10067 2.08899 2.09353 2.09867 2.09061 2.09391 2.09771 2.09021 2.09522 2.08325 2.09931 2.10063 2.08503 2.09996 2.09816 2.10285 2.08613 2.09419 2.11224 2.09464 2.07613 2.10582 2.08416 2.09319 2.09681 2.08924 2.09714 2.08464 2.09976 2.09879 0.90712 -1.26246 2.92483 -3.08919 3.12256 0.01371 -1.08186 1.03932 3.04057 1.04966 -3.11234 -1.11109 -3.09015 -0.96897 1.03228 2.49419 -0.67828 0.37055 -2.80192 -1.73923 1.37149 -0.33557 2.85418 1.69781 -1.39561 -2.41691 0.77285 0.51193 -2.65897 -1.58451 1.52778 2.67593 -0.49496 3.11384 -0.04033 0.00333 3.13235 -3.11175 0.04015 0.00052 -3.13075 -3.09431 0.06741 -0.00007 -3.12154 3.08874 -0.08060 -0.00509 3.10875 -0.50495 2.65737 2.67082 -0.45005 -0.00548 3.13473 -3.13474 0.00546 0.00624 -3.13274 3.12711 -0.01186 -0.00226 3.14007 3.12877 -0.01208 0.00413 3.13547 -3.10980 0.02153 -3.11030 0.02588 0.01067 -3.13634 3.12878 -0.03306 0.00692 3.12827 0.00368 -3.14010 -3.13652 0.00289 -0.00719 -3.14051 3.13177 -0.00154 0.00015 -3.13926 3.14100 0.00159 0.00203 3.13535 -3.12928 0.00405 -0.01918 3.12963 3.12786 -0.00652 -0.01620 3.12651 -3.13776 0.00495 0.00984 -3.13172 -3.13899 0.00262 0.00775 -3.13387 -3.13497 0.00660</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000203 0.000028 0.008055 0.002293</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.259043e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 31 3 43 8 5 6 7 8 25 26 9 11 10 12 13 14 27 15 28 16 29 17 30 20 21 18 32 19 33 18 34 19 35 36 37 22 38 23 39 24 40 24 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4741 1.0088 1.4588 0.992 1.3228 1.5652 1.5464 1.5446 1.5373 1.1077 1.1037 1.4167 1.4187 1.416 1.4175 1.4895 1.4146 1.0961 1.4135 1.0933 1.4106 1.0946 1.4125 1.0963 1.4258 1.4264 1.4123 1.0961 1.4138 1.0963 1.4155 1.0962 1.4145 1.0961 1.0959 1.0961 1.4105 1.0907 1.4095 1.0949 1.4138 1.0956 1.4142 1.0954 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 3 2 1 1 1 5 5 6 4 4 4 8 8 25 4 4 9 4 4 10 3 3 5 6 6 14 7 7 15 6 6 16 7 7 17 8 8 20 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 13 13 22 13 13 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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="72">31 43 8 5 6 7 6 7 7 8 25 26 25 26 26 9 11 11 10 12 12 5 13 13 14 27 27 15 28 28 16 29 29 17 30 30 20 21 21 18 32 32 19 33 33 18 34 34 19 35 35 16 36 36 17 37 37 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">104.0585 102.2096 115.1078 108.7878 109.6005 106.6385 113.2377 107.4541 110.8795 116.4383 106.2899 109.2645 108.9437 108.8656 106.5918 123.5202 117.8811 118.5755 120.018 120.7941 119.132 113.4359 128.0979 118.4422 120.7357 120.6478 118.6124 120.3396 118.3678 121.2828 120.8218 118.3835 120.792 120.5137 119.9025 119.5646 122.9514 118.7788 118.2591 120.2626 119.6576 120.0797 120.3637 119.6863 119.9499 120.2457 119.7794 119.9749 120.1877 119.762 120.0476 119.358 120.281 120.361 119.4615 120.3211 120.2157 120.4789 119.5289 119.9915 121.0177 120.0076 118.9649 120.6507 119.4218 119.9262 120.1346 119.7094 120.1559 119.4473 120.3016 120.2511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">31 31 31 43 2 2 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 25 25 26 26 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 3 3 5 5 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 8 8 21 21 8 8 20 20 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 38 38 13 13 39 39 20 20 40 40 21 21 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">4 4 4 3 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">5 6 7 8 5 13 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 3 13 3 13 3 13 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 20 21 20 21 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 22 38 22 38 23 39 23 39 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">52.029 -72.271 167.6446 -177.0178 178.9511 0.7834 -61.9555 59.5801 174.2426 60.1644 -178.3 -63.6374 -177.0433 -55.5077 59.1548 142.9176 -38.8574 21.2523 -160.5227 -99.6217 78.6033 -19.0475 163.6941 97.4606 -79.7978 -138.3041 44.4375 29.22 -152.4198 -90.9034 87.4568 153.227 -28.4129 178.3975 -2.34 0.1841 179.4466 -178.2752 2.3229 0.0397 -179.3622 -177.3045 3.8216 -0.0005 -178.8745 176.98 -4.6219 -0.3024 178.0957 -28.9841 152.2282 152.9279 -25.8599 -0.3164 179.6052 -179.5937 0.3279 0.3606 -179.4887 179.2012 -0.6481 -0.133 179.909 179.2545 -0.7035 0.2473 179.6595 -178.1561 1.256 -178.1935 1.5055 0.6002 -179.7008 179.2589 -1.8921 0.4138 179.2628 0.2199 -179.9054 -179.7013 0.1734 -0.4153 -179.9429 179.4336 -0.0939 0.0024 -179.8721 179.9604 0.0858 0.1126 179.6407 -179.2978 0.2302 -1.0978 179.3123 179.2046 -0.3853 -0.9402 179.1267 -179.801 0.2659 0.5683 -179.4306 -179.8438 0.1573 0.4452 -179.5559 -179.622</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.395834"
                                 y3="-0.186373"
                                 z3="-2.209377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.903182"
                                 y3="-0.090709"
                                 z3="-2.472222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.591846"
                                 y3="-0.415833"
                                 z3="-2.149648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.086003"
                                 y3="-0.135842"
                                 z3="-0.802269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.013362"
                                 y3="-1.190775"
                                 z3="-0.508561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.710397"
                                 y3="1.294476"
                                 z3="-0.433729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.379548"
                                 y3="-0.559518"
                                 z3="-0.109579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.415112"
                                 y3="-0.808292"
                                 z3="-0.919339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.123862"
                                 y3="1.586035"
                                 z3="0.652784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.404895"
                                 y3="-1.160933"
                                 z3="-0.851899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.250041"
                                 y3="2.344026"
                                 z3="-1.192639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.54175"
                                 y3="-0.36497"
                                 z3="1.269445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.468883"
                                 y3="-0.945878"
                                 z3="0.121503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.425097"
                                 y3="2.914615"
                                 z3="0.968758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.583072"
                                 y3="-1.56669"
                                 z3="-0.218829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.946575"
                                 y3="3.669933"
                                 z3="-0.875927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.720166"
                                 y3="-0.774491"
                                 z3="1.898966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.107068"
                                 y3="3.957782"
                                 z3="0.205391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.741863"
                                 y3="-1.376494"
                                 z3="1.157098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.214492"
                                 y3="0.176314"
                                 z3="0.511781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.71764"
                                 y3="-2.195456"
                                 z3="0.707843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.196912"
                                 y3="0.048178"
                                 z3="1.49715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.705394"
                                 y3="-2.316747"
                                 z3="1.688828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.442346"
                                 y3="-1.196213"
                                 z3="2.086715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.276198"
                                 y3="-2.128999"
                                 z3="-1.038313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.004979"
                                 y3="-1.446855"
                                 z3="0.572266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.547427"
                                 y3="0.784265"
                                 z3="1.256891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.278344"
                                 y3="-1.301436"
                                 z3="-1.929117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.912556"
                                 y3="2.112449"
                                 z3="-2.030496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.758467"
                                 y3="0.115422"
                                 z3="1.854164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.589387"
                                 y3="-0.005303"
                                 z3="-2.749835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.07508"
                                 y3="3.135094"
                                 z3="1.813451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.377745"
                                 y3="-2.030234"
                                 z3="-0.800639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.367346"
                                 y3="4.479377"
                                 z3="-1.469893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.843636"
                                 y3="-0.620231"
                                 z3="2.96927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.128768"
                                 y3="4.990864"
                                 z3="0.452761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.659042"
                                 y3="-1.693129"
                                 z3="1.649606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.030214"
                                 y3="1.141492"
                                 z3="0.037058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.150456"
                                 y3="-3.070267"
                                 z3="0.39372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.775922"
                                 y3="0.918898"
                                 z3="1.801238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.902611"
                                 y3="-3.286922"
                                 z3="2.142296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.210185"
                                 y3="-1.293921"
                                 z3="2.852454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.831323"
                                 y3="0.16649"
                                 z3="-3.452223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C21H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO2/c23-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-20(22-24)17-10-4-1-5-11-17/h1-15,23-24H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,18,19,22,23,14,16,15,17,20,21,9,11,10,12,5,13,6,7,8,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.2/rA:43OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s3s5;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s13;s13;s20;s21;s22s23;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.308106 0.000000 2.997074 1.389015 0.000000 1.441701 4.324856 3.010764 0.000000 2.426403 3.662945 2.405268 1.551693 0.000000 2.411569 4.374031 3.342134 1.524044 2.589575 0.000000 2.348634 5.805954 4.467046 1.527278 2.506729 2.515638 0.000000 3.154742 2.267316 1.303426 2.592580 1.509945 3.029066 3.888064 0.000000 3.693626 4.505747 3.743805 2.558479 3.011911 1.400537 3.384030 3.141926 0.000000 2.613205 6.600202 5.216009 2.535850 3.435586 3.669362 1.401455 4.833360 4.718266 0.000000 2.730921 4.981418 4.075415 2.515759 3.815622 1.403109 3.298389 4.137009 2.422343 4.128467 0.000000 3.667046 6.612305 5.364643 2.542380 3.220537 3.001402 1.402093 4.543574 3.360384 2.424598 3.881885 0.000000 4.576668 2.765382 2.491640 3.761214 2.546868 3.928777 4.869287 1.487520 3.491700 5.957770 5.136228 5.173168 0.000000 4.799214 5.197424 4.709315 3.837349 4.382491 2.425112 4.593304 4.290114 1.398466 5.881643 2.793438 4.432637 4.449529 0.000000 4.003254 7.956148 6.571312 3.823247 4.620872 4.819758 2.425252 6.086386 5.731894 1.397683 5.229828 2.797514 7.087405 6.824530 0.000000 4.104999 5.613485 4.975885 3.809040 4.968191 2.427780 4.530889 5.062998 2.797396 5.420441 1.396577 4.840211 5.828030 2.419680 6.409221 0.000000 4.756772 7.965148 6.688601 3.826664 4.461918 4.333682 2.424402 5.857906 4.679915 2.795709 5.038322 1.397379 6.441512 5.626544 2.420174 5.928385 0.000000 4.966492 5.711523 5.249860 4.327985 5.199218 2.804582 5.066495 5.128110 2.424597 6.180192 2.421793 5.074059 5.539715 1.397901 7.122806 1.398884 6.190079 0.000000 4.893409 8.559902 7.209252 4.329394 5.041932 5.090926 2.802223 6.522483 5.718933 2.422812 5.617504 2.424108 7.297448 6.719119 1.398057 6.633538 1.398800 7.130328 0.000000 5.365757 3.012057 3.172826 4.507596 3.627294 4.189156 5.676339 2.501064 3.399881 6.889422 5.247483 5.831069 1.402699 3.935460 8.023332 5.607636 7.135671 5.042434 8.132111 0.000000 5.428375 3.818010 3.549609 4.581501 3.130837 5.023370 5.415330 2.503702 4.585890 6.402224 6.321489 5.597076 1.402540 5.606840 7.386099 7.094899 6.699497 6.789239 7.517760 2.431172 0.000000 6.713581 4.177193 4.505642 5.764580 4.802080 5.418785 6.797110 3.783037 4.434827 8.047823 6.494242 6.755154 2.422114 4.766786 9.090682 6.723397 7.969841 5.956332 9.057981 1.397326 2.800919 0.000000 6.764394 4.786766 4.776448 5.824036 4.441557 6.086492 6.583968 3.784622 5.397450 7.638548 7.387963 6.558363 2.421724 6.216591 8.538174 8.003694 7.586940 7.490338 8.516042 2.800317 1.397391 2.423056 0.000000 7.318506 4.937112 5.165377 6.327184 5.133360 6.253553 7.194951 4.283805 5.333513 8.379492 7.462622 7.080713 2.796298 5.855512 9.322605 7.842008 8.175555 7.127427 9.232897 2.423195 2.423713 1.398690 1.398931 0.000000 2.529579 4.039700 2.767597 2.164296 1.115682 3.503460 2.783864 2.149175 4.101382 3.280342 4.580408 3.683785 3.206309 5.473408 4.420058 5.839811 4.724745 6.214846 5.032719 4.461186 3.466489 5.583671 4.829661 5.735900 0.000000 3.355716 4.423284 3.319890 2.185570 1.110901 3.004087 2.625044 2.156225 3.036693 3.697219 4.363009 2.844599 2.564012 4.400522 4.647486 5.400499 4.001852 5.418037 4.773369 3.606013 2.826913 4.554824 3.971183 4.704793 1.769984 0.000000 4.090650 4.496826 3.759728 2.784750 2.702375 2.168094 3.498596 2.832859 1.089581 4.883814 3.415252 3.296045 2.823915 2.153225 5.833246 3.886906 4.588500 3.406644 5.714493 2.835142 3.726931 3.730722 4.446977 4.447617 3.799135 2.398283 0.000000 2.205846 6.322348 4.954965 2.726675 3.586858 3.945795 2.160786 4.826114 5.155454 1.093689 4.236249 3.413259 6.112453 6.315714 2.167432 5.591142 3.889357 6.501730 3.416467 7.092154 6.610950 8.333080 7.930509 8.703277 3.239023 4.122254 5.397900 0.000000 2.362961 5.314166 4.322874 2.691941 4.115426 2.159614 3.323765 4.564950 3.409414 3.785657 1.092959 4.174099 5.760336 3.886337 4.893859 2.166081 5.200245 3.415294 5.508036 6.041392 6.891681 7.350585 8.063034 8.263380 4.653168 4.804359 4.315380 3.678351 0.000000 4.090837 6.363260 5.247603 2.751723 3.229241 2.779042 2.167388 4.314762 2.673795 3.415053 3.808961 1.089130 4.690305 3.658876 3.886540 4.554900 2.154580 4.495476 3.407692 5.151313 5.166212 5.966450 5.983023 6.342283 3.949806 2.675573 2.474113 4.316333 4.370634 0.000000 0.987541 3.504626 2.299247 2.014120 2.606139 2.658649 3.237713 2.830817 3.823467 3.586743 2.894939 4.482822 4.299102 4.835601 4.979301 4.140830 5.657277 4.967095 5.864073 5.014042 5.262009 6.399094 6.594668 7.080171 2.745447 3.668237 4.239058 3.095808 2.598672 4.751645 0.000000 5.772409 5.666988 5.346240 4.712886 5.023159 3.409636 5.411345 4.809788 2.156745 6.755007 3.881823 5.062396 4.632462 1.088391 7.632275 3.406743 6.187613 2.158737 7.390673 3.876314 5.686399 4.401696 6.054474 5.493030 6.137523 4.868401 2.472766 7.255475 4.974706 4.141143 5.784127 0.000000 4.608685 8.667739 7.280200 4.691244 5.463885 5.742165 3.410243 6.902908 6.742219 2.156490 6.027085 3.886029 7.974694 7.826575 1.088522 7.220307 3.407686 8.040427 2.159735 8.967599 8.236387 10.063483 9.422470 10.269693 5.108035 5.576003 6.874773 2.492407 5.539125 4.975037 5.552304 8.669085 0.000000 4.724074 6.334647 5.760379 4.671737 5.914485 3.413036 5.316528 6.000385 3.885986 6.028816 2.156468 5.687785 6.832466 3.407103 6.961392 1.088597 6.669940 2.160310 7.251184 6.590647 8.122995 7.707129 9.049724 8.866471 6.711743 6.414568 4.975496 6.105784 2.492765 5.499676 4.728195 4.307307 7.675040 0.000000 5.744419 8.683881 7.469241 4.697199 5.224678 5.006365 3.409773 6.543017 5.096544 3.884094 5.730187 2.156263 6.932800 5.892306 3.406835 6.448566 1.088389 6.523739 2.159332 7.516043 7.116581 8.201483 7.842548 8.352733 5.573483 4.600459 4.917955 4.977729 6.016167 2.476404 6.608815 6.295407 4.307414 7.200290 0.000000 6.017904 6.486546 6.176205 5.416076 6.257006 3.892730 6.116749 6.096519 3.410703 7.213426 3.407962 6.040165 6.389896 2.159832 8.102715 2.160239 7.081322 1.088149 8.047508 5.718834 7.642678 6.486192 8.229295 7.717298 7.285585 6.440217 4.303182 7.541538 4.314956 5.412534 5.977797 2.488145 9.010467 2.489292 7.321011 0.000000 5.944494 9.636851 8.284998 5.417520 6.089845 6.144522 3.890358 7.577999 6.722243 3.409096 6.619386 3.409698 8.304014 7.662350 2.159803 7.572853 2.159934 8.052513 1.088136 9.139424 8.444409 10.009756 9.385260 10.123044 6.032404 5.761054 6.694174 4.316064 6.485502 4.304322 6.921361 8.287761 2.489271 8.139395 2.487634 8.922272 0.000000 5.138054 2.798382 3.045627 4.390819 3.852086 3.773223 5.672783 2.706457 3.003934 6.892172 4.612898 5.902117 2.163178 3.286132 8.084668 4.800146 7.259843 4.219285 8.246207 1.091279 3.418022 2.165269 3.891482 3.414685 4.773353 4.024722 2.789236 7.044973 5.445045 5.223616 4.709928 3.309467 9.025262 5.722841 7.677978 4.838271 9.281086 0.000000 5.260146 4.202141 3.718439 4.529449 2.985594 5.283951 5.203663 2.716871 5.084815 6.004919 6.587449 5.486558 2.165301 6.255106 6.926497 7.525550 6.480784 7.384129 7.138324 3.418538 1.088883 3.889761 2.159382 3.410435 2.970750 2.704301 4.262884 6.164106 7.017509 5.249875 5.175199 6.455895 7.692982 8.534935 6.968879 8.310989 8.028824 4.317418 0.000000 7.442931 4.773774 5.246842 6.500222 5.698058 5.935978 7.552330 4.656154 4.837942 8.848198 6.877973 7.448452 3.409007 4.858558 9.891895 6.890746 8.663754 5.968679 9.811828 2.156895 3.889889 1.088979 3.409995 2.160200 6.548026 5.473954 4.265514 9.149679 7.800159 6.583815 7.095982 4.313688 10.888714 7.817739 8.833459 6.324187 10.757981 2.491862 4.978716 0.000000 7.524891 5.701615 5.657170 6.594394 5.152391 6.993208 7.209382 4.658848 6.343761 8.178305 8.329417 7.129478 3.408763 7.206203 8.974460 9.001228 8.029835 8.503815 8.907709 3.889227 2.157107 3.409651 1.088929 2.159969 5.377686 4.595661 5.349371 8.490269 8.965577 6.611110 7.408105 7.024625 9.816575 10.056627 8.234043 9.253008 9.706087 4.980357 2.484855 4.309050 0.000000 8.395730 5.926395 6.235739 7.371576 6.189833 7.249282 8.180283 5.372601 6.245268 9.378674 8.445825 7.966264 3.885095 6.645085 10.267184 8.743361 8.996117 7.928462 10.095757 3.409271 3.409531 2.159815 2.159767 1.088797 6.777597 5.693907 5.348457 9.742618 9.283318 7.179481 8.165857 6.147747 11.224594 9.761023 9.079602 8.430768 10.942866 4.313927 4.308447 2.488013 2.487193 0.000000 4.420185 1.015735 1.890001 4.739104 4.295139 4.788261 6.233260 3.061267 5.118255 6.885793 5.148292 7.172622 3.760351 5.734735 8.272364 5.760549 8.511326 6.032096 8.998877 3.982492 4.785171 5.135672 5.775887 5.927241 4.555537 5.181120 5.270065 6.465500 5.320945 7.016162 3.496301 6.294785 8.901982 6.337148 9.295675 6.769586 10.078350 3.628398 5.072618 5.652118 6.661258 6.894979 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3367162 0.1747532 0.1531442</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.91992 -9.91071 -9.90929 -9.90872 -9.90811 -9.90776 -9.90694 -9.90603 -9.90236 -9.90005 -9.89900 -9.89845 -9.89788 -9.89453 -9.89351 -9.89328 -9.89303 -9.89234 -9.88675 -1.01798 -0.93491 -0.81672 -0.78438 -0.78226 -0.77364 -0.71882 -0.69403 -0.68529 -0.67518 -0.67262 -0.66799 -0.66077 -0.59765 -0.56529 -0.55522 -0.54840 -0.54242 -0.53428 -0.51844 -0.50557 -0.49418 -0.47435 -0.45650 -0.44576 -0.43579 -0.42174 -0.41272 -0.40707 -0.40411 -0.39875 -0.39207 -0.38834 -0.38122 -0.38010 -0.37493 -0.37077 -0.36879 -0.36336 -0.35280 -0.34497 -0.33193 -0.32322 -0.31824 -0.31412 -0.30989 -0.30646 -0.30289 -0.29396 -0.28994 -0.26750 -0.23970 -0.23564 -0.23226 -0.22922 -0.22393 -0.21866 -0.21768 -0.20798 -0.20541</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.06487 -0.04297 -0.03662 -0.03352 -0.02588 -0.02095 -0.01600 0.02462 0.06187 0.08432 0.09306 0.09749 0.09890 0.10422 0.10815 0.11140 0.11808 0.12953 0.13329 0.13492 0.13669 0.14156 0.14512 0.14652 0.15059 0.15342 0.16110 0.16755 0.17629 0.18170 0.19036 0.19495 0.20396 0.21140 0.21623 0.22093 0.22378 0.22860 0.23281 0.23493 0.25485 0.26306 0.26643 0.26720 0.27403 0.27797 0.28584 0.28912 0.29009 0.29839 0.30349 0.31816 0.32303 0.32951 0.33488 0.33616 0.33949 0.34530 0.34749 0.35573 0.36087 0.36527 0.37217 0.37474 0.37510 0.37980 0.38411 0.38582 0.38946 0.39998 0.40267 0.40768 0.41108 0.41210 0.41563 0.41696 0.42661 0.42924 0.43262 0.43587 0.43791 0.44703 0.46209 0.46391 0.46861 0.47813 0.48304 0.48955 0.49083 0.49616 0.50736 0.51762 0.52591 0.53206 0.54111 0.55339 0.56017 0.56373 0.58368 0.59128 0.60410 0.60761 0.61003 0.62508 0.63612 0.64066 0.64402 0.64946 0.65882 0.66182 0.66735 0.67377 0.68710 0.68836 0.71327 0.71713 0.72304 0.74035 0.74974 0.75032 0.76961 0.77936 0.78682 0.83754 0.85021 0.86060 0.88342 0.90051 0.90695 0.91235 0.91906 0.93299 0.93990 0.95339 0.96655 0.97291 0.97599 0.99074 1.00321 1.02615 1.03843 1.04897 1.06239 1.07203 1.08851 1.09563 1.11054 1.12863 1.13034 1.16191 1.16666 1.18562 1.19643 1.21072 1.22463 1.24749 1.26143 1.28910 1.32979 1.34126 1.36195 1.38911 1.43178 1.45018 1.48948 1.51017 1.54002 1.57465 1.66025 1.83783 22.28632 22.36318 22.40313 22.52651 22.55542 22.56269 22.57298 22.57404 22.59915 22.61544 22.65107 22.67165 22.68297 22.69170 22.70231 22.70586 22.71700 22.73349 22.79450 22.80346 22.82219 31.50870 41.46063 41.60110</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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               </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="1.154971"
                                 y3="-0.131183"
                                 z3="-2.186745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.845832"
                                 y3="0.192784"
                                 z3="-2.462928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.518071"
                                 y3="-0.084292"
                                 z3="-1.926046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.056838"
                                 y3="0.005003"
                                 z3="-0.7222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.086161"
                                 y3="-0.930598"
                                 z3="-0.204386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.843194"
                                 y3="1.49128"
                                 z3="-0.352577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.386566"
                                 y3="-0.52165"
                                 z3="-0.138973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.502521"
                                 y3="-0.631742"
                                 z3="-0.7219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.009735"
                                 y3="1.921396"
                                 z3="0.709173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.219045"
                                 y3="-1.360684"
                                 z3="-0.918664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.551499"
                                 y3="2.468701"
                                 z3="-1.097922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.76276"
                                 y3="-0.223175"
                                 z3="1.194674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.66377"
                                 y3="-1.008112"
                                 z3="0.131616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.116956"
                                 y3="3.296212"
                                 z3="1.017461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.409245"
                                 y3="-1.892571"
                                 z3="-0.372193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.43089"
                                 y3="3.839947"
                                 z3="-0.789949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.948872"
                                 y3="-0.759974"
                                 z3="1.742495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.594455"
                                 y3="4.261455"
                                 z3="0.271287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.777256"
                                 y3="-1.598737"
                                 z3="0.960871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.918506"
                                 y3="-0.333259"
                                 z3="0.075501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.511728"
                                 y3="-2.074507"
                                 z3="1.066631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9719"
                                 y3="-0.708816"
                                 z3="0.935004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.574719"
                                 y3="-2.459532"
                                 z3="1.908384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.810487"
                                 y3="-1.774463"
                                 z3="1.849999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.195802"
                                 y3="-1.959656"
                                 z3="-0.502099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.098507"
                                 y3="-0.913971"
                                 z3="0.899116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.559935"
                                 y3="1.196001"
                                 z3="1.301369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.926617"
                                 y3="-1.567581"
                                 z3="-1.95158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.186312"
                                 y3="2.133711"
                                 z3="-1.924384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.1440"
                                 y3="0.450035"
                                 z3="1.799408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.211729"
                                 y3="0.020334"
                                 z3="-2.510682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.771835"
                                 y3="3.609828"
                                 z3="1.838626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.050133"
                                 y3="-2.534202"
                                 z3="-0.988146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.987179"
                                 y3="4.580562"
                                 z3="-1.376126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.23087"
                                 y3="-0.516557"
                                 z3="2.773356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.497727"
                                 y3="5.326506"
                                 z3="0.510858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.700786"
                                 y3="-2.010788"
                                 z3="1.383609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.059091"
                                 y3="0.482047"
                                 z3="-0.635292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.564395"
                                 y3="-2.620258"
                                 z3="1.125468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.925116"
                                 y3="-0.17099"
                                 z3="0.884972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.438963"
                                 y3="-3.290916"
                                 z3="2.608617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.635653"
                                 y3="-2.067434"
                                 z3="2.508517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.637535"
                                 y3="0.543045"
                                 z3="-3.36732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C21H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO2/c23-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-20(22-24)17-10-4-1-5-11-17/h1-15,23-24H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,18,19,22,23,14,16,15,17,20,21,9,11,10,12,5,13,6,7,8,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.2/rA:43OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s3s5;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s13;s13;s20;s21;s22s23;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.023389 0.000000 2.686135 1.458754 0.000000 1.474134 4.277409 2.843831 0.000000 2.471684 3.738821 2.393891 1.565224 0.000000 2.468555 4.443938 3.245582 1.546378 2.598299 0.000000 2.421294 5.769677 4.316376 1.544569 2.507169 2.545489 0.000000 3.075483 2.348512 1.322843 2.637378 1.537273 3.185278 3.934071 0.000000 3.729743 4.604843 3.647102 2.611094 2.996273 1.416674 3.512427 3.294450 0.000000 2.716635 6.448314 5.008420 2.564924 3.408747 3.754840 1.415951 4.781554 4.870479 0.000000 2.846430 5.136104 4.077478 2.540801 3.877573 1.418657 3.249480 4.368201 2.437657 4.180554 0.000000 3.745323 6.708754 5.299405 2.576168 3.251795 3.003011 1.417471 4.693911 3.523356 2.443014 3.737559 0.000000 4.552647 2.864778 2.529831 3.949472 2.600572 4.333613 5.080921 1.489511 4.007895 5.986227 5.600758 5.585109 0.000000 4.861252 5.402882 4.696292 3.903367 4.399975 2.461031 4.709674 4.513755 1.414642 6.046831 2.818398 4.550852 5.079192 0.000000 4.121333 7.833009 6.388851 3.868065 4.600243 4.916051 2.454598 6.054830 5.922110 1.413546 5.264418 2.820084 7.145883 7.024323 0.000000 4.218654 5.864385 5.038526 3.853739 5.040083 2.460268 4.512274 5.348415 2.819200 5.500966 1.410571 4.713976 6.412426 2.440944 6.473553 0.000000 4.862118 8.047443 6.618324 3.876051 4.483408 4.370665 2.457137 5.983926 4.875889 2.824051 4.923384 1.412488 6.810546 5.788720 2.442668 5.823468 0.000000 5.064718 5.988789 5.308160 4.395248 5.258034 2.850430 5.124263 5.415451 2.451433 6.317666 2.450436 5.066172 6.197087 1.412295 7.269026 1.415456 6.215410 0.000000 5.018182 8.546544 7.089357 4.387051 5.045499 5.172059 2.843444 6.572853 5.931605 2.453027 5.584639 2.450516 7.510351 6.922213 1.413800 6.621391 1.414454 7.232787 0.000000 5.558666 2.805525 3.135325 5.050227 3.888704 5.117224 6.311531 2.561625 4.573411 7.279327 6.256905 6.775247 1.425811 5.339675 8.484299 6.839642 8.053359 6.443334 8.831851 0.000000 5.273107 4.208328 3.728864 4.500994 2.967724 5.097499 5.278080 2.509763 4.738438 6.106775 6.468064 5.591427 1.426383 5.880644 7.071294 7.346557 6.627529 7.101082 7.305261 2.448123 0.000000 6.900546 4.108404 4.528197 6.292976 5.021737 6.349299 7.438782 3.845499 5.637881 8.423336 7.535525 7.754240 2.462209 6.294245 9.545466 8.041296 8.957389 7.491891 9.789722 1.410470 2.816892 0.000000 6.675422 5.164729 4.957259 5.869005 4.355625 6.343407 6.594237 3.814867 5.786099 7.440087 7.720328 6.758277 2.468471 6.773363 8.322629 8.486493 7.714948 8.076742 8.449510 2.828194 1.409518 2.442251 0.000000 7.387988 5.131400 5.287268 6.648925 5.220331 6.890612 7.571203 4.343169 6.180243 8.503534 8.195704 7.758222 2.854563 6.959461 9.484490 8.800325 8.818566 8.254577 9.630485 2.453883 2.447035 1.413815 1.414161 0.000000 2.664837 4.210628 2.912384 2.156319 1.107744 3.514319 2.645595 2.167018 4.069934 3.110032 4.669397 3.533226 3.079640 5.480058 4.215980 5.936641 4.534642 6.281662 4.822890 4.461650 3.131266 5.507722 4.503013 5.534400 0.000000 3.421478 4.480630 3.268803 2.192716 1.103697 2.870326 2.721605 2.163007 2.843783 3.809203 4.260652 2.958277 2.679271 4.211887 4.784738 5.271787 4.137183 5.259221 4.924001 3.950691 2.683010 4.877841 3.935915 4.883378 1.772986 0.000000 4.107221 4.516824 3.601858 2.850836 2.648430 2.188949 3.702267 2.884914 1.096092 5.074039 3.440134 3.614657 3.263826 2.165114 6.085462 3.915029 4.934549 3.433758 6.034245 3.888622 3.815864 4.819542 4.777060 5.214580 3.712386 2.196977 0.000000 2.292874 6.056528 4.685729 2.735045 3.540518 4.031636 2.161290 4.690967 5.268848 1.093269 4.348707 3.425375 5.992090 6.460265 2.190495 5.729568 3.917069 6.660164 3.450827 7.244882 6.240367 8.453190 7.613295 8.623084 3.116420 4.207737 5.511362 0.000000 2.502447 5.420304 4.317638 2.693020 4.184796 2.165008 3.206047 4.764576 3.423184 3.780054 1.094644 3.951674 6.133636 3.912915 4.854038 2.183769 4.992598 3.447068 5.382273 6.881445 6.980462 8.215599 8.305267 8.858611 4.768719 4.741405 4.338970 3.774699 0.000000 4.147940 6.567504 5.251217 2.781813 3.300751 2.721641 2.181818 4.563370 2.812224 3.438362 3.580586 1.096256 5.293617 3.718076 3.915991 4.324905 2.173688 4.388983 3.440152 6.351329 5.346595 7.261278 6.417258 7.301770 3.859925 2.774865 2.848820 4.330494 4.086953 0.000000 1.008761 3.062793 1.828921 1.978159 2.512372 2.686977 3.263230 2.561952 3.744636 3.672286 3.128159 4.505188 4.038308 4.825682 5.084436 4.363110 5.715298 5.086546 5.959623 4.885919 4.960115 6.266930 6.325746 6.889084 2.820464 3.549070 4.063175 3.194477 2.951116 4.742909 0.000000 5.823346 5.872054 5.326926 4.785043 5.025885 3.449338 5.563767 5.008105 2.176539 6.945197 3.914508 5.253565 5.274341 1.096145 7.874498 3.437202 6.433466 2.178972 7.661071 5.343976 5.994570 6.091614 6.685668 6.730634 6.118372 4.669134 2.481956 7.406063 5.008972 4.299759 5.724364 0.000000 4.731112 8.482788 7.072695 4.739693 5.437586 5.857200 3.444713 6.828434 6.938216 2.175972 6.105860 3.916328 7.942740 8.044563 1.096277 7.332665 3.437595 8.223150 2.179042 9.295804 7.849533 10.366855 9.098545 10.289027 4.912319 5.717989 7.115417 2.524259 5.555846 5.012158 5.679254 8.923847 0.000000 4.852856 6.617532 5.860892 4.714753 6.003716 3.449640 5.265228 6.306674 3.915344 6.084831 2.174206 5.503311 7.425490 3.436015 6.983963 1.096162 6.488094 2.180706 7.171459 7.818566 8.396260 9.041439 9.554351 9.848984 6.837208 6.302120 5.011190 6.246067 2.515417 5.212472 5.023458 4.346160 7.755777 0.000000 5.849125 8.831848 7.437846 4.750306 5.260716 5.027844 3.447193 6.715790 5.293622 3.920120 5.574727 2.175696 7.399762 6.043506 3.437980 6.286187 1.096106 6.504864 2.180539 8.586288 7.127604 9.386558 8.090150 9.175023 5.393785 4.734365 5.296358 5.013057 5.768266 2.497578 6.660540 6.551933 4.346375 6.944996 0.000000 6.123349 6.810131 6.267270 5.491032 6.324860 3.946369 6.179880 6.404795 3.445612 7.359865 3.444656 6.032987 7.089872 2.180958 8.258016 2.184662 7.104405 1.095939 8.153273 7.192051 8.008789 8.156092 8.897206 8.966281 7.362432 6.280907 4.336430 7.713076 4.356106 5.305709 6.112852 2.514307 9.206635 2.517063 7.293602 0.000000 6.078221 9.627890 8.171726 5.483074 6.097319 6.234984 3.939523 7.630371 6.950179 3.447047 6.590933 3.444308 8.516962 7.883174 2.182863 7.562239 2.182324 8.164123 1.096084 9.851702 8.218876 10.761162 9.301169 10.524268 5.819224 5.921954 7.034692 4.360726 6.361699 4.345027 7.029986 8.584473 2.514465 8.053130 2.514910 9.037112 0.000000 5.474441 2.212673 2.905782 5.138857 4.238563 5.013071 6.542189 2.789996 4.520471 7.513137 5.969887 7.098152 2.180743 5.117768 8.798906 6.437338 8.445351 6.063111 9.217290 1.090740 3.439017 2.171912 3.918901 3.439928 4.907521 4.470962 4.062570 7.398223 6.587474 6.663867 4.687235 5.168108 9.602095 7.341938 9.018843 6.748855 10.273528 0.000000 4.955926 4.736230 3.967998 4.144482 2.609337 4.988572 4.648984 2.714920 4.824708 5.352224 6.367870 4.947228 2.189836 6.091910 6.201362 7.373928 5.851281 7.262798 6.425506 3.445959 1.094873 3.911646 2.163375 3.431826 2.486697 2.260857 3.950154 5.544866 6.780090 4.861387 4.832072 6.320658 6.944548 8.409724 6.381707 8.232931 7.295269 4.352939 0.000000 7.717815 4.563195 5.227942 7.166704 5.988079 7.078466 8.381854 4.727967 6.295351 9.395965 8.173103 8.693551 3.450318 6.765631 10.551935 8.544227 9.928639 7.907464 10.797452 2.169806 3.912491 1.095619 3.436446 2.178257 6.526019 5.873805 5.552226 9.399450 8.888160 8.144477 7.016262 6.462225 11.381978 9.502327 10.335833 8.462585 11.781133 2.493934 5.007258 0.000000 7.354158 6.181306 5.876686 6.493816 4.972461 7.069296 7.011053 4.681170 6.532197 7.777954 8.474452 7.061985 3.456538 7.547037 8.510873 9.279813 7.857222 8.875240 8.548964 3.923567 2.171897 3.437749 1.095425 2.180874 4.965916 4.441948 5.489091 8.017848 9.034290 6.768974 7.106275 7.438194 9.250625 10.357672 8.157851 9.703509 9.309908 5.014255 2.482643 4.345785 0.000000 8.479808 6.132450 6.368099 7.715048 6.280852 7.926271 8.588053 5.438712 7.142745 9.521069 9.232448 8.698323 3.950178 7.838875 10.451270 9.783306 9.703575 9.158291 10.537721 3.446088 3.440638 2.182281 2.182052 1.095617 6.563634 5.880530 6.153871 9.667202 9.923879 8.207526 7.983922 7.505784 11.253024 10.834845 9.991178 9.812204 11.392255 4.343838 4.335157 2.513202 2.516422 0.000000 4.028827 0.991966 1.929773 4.575428 4.322648 4.701415 6.066086 3.109121 5.052295 6.627189 5.138709 7.110701 3.827444 5.758433 8.034932 5.836480 8.437347 6.124688 8.848706 3.776482 5.150469 5.052367 6.142217 6.108436 4.743501 5.174171 5.151643 6.117095 5.280321 7.040370 3.020821 6.323597 8.615693 6.454021 9.273923 6.910256 9.930810 3.080344 5.598505 5.422178 7.145164 7.094277 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3215129 0.1644687 0.1376177</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= 270 270 270 272 272 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="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= 14576 LenP2D= 45856.</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= 8.43D-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= 267 268 268 269 269 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">-1015.06180808575</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.17384833933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112040253585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.37641948134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202571142007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.39718187942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020762398078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41599175404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018809874618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41922306869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003231314656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41950497657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281907880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41953804800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033071425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41954058155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002533558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41965226884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111687283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41966021217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007943334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41965917721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001034959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41966042883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001251615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41966045364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41966045531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41966045540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.41966045545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1015.41966046</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.011295293369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.307457886302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.309631758441e+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">-8.32041190e-01 6.93268173e-02 1.90975740e-01</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 8 7 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">0.008175411 -0.001872046 -0.022929013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033729005 0.014753682 -0.030836317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041095858 -0.003199038 -0.003635806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001362632 -0.003075226 -0.003089768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211600 -0.013140448 0.007136044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102891 -0.007963907 0.000701345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005364771 0.002593431 -0.001696372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393469 -0.006795791 0.014463945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002335347 -0.003431085 0.004913263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215586 -0.003342531 -0.012100442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006589434 -0.000117621 -0.007733785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004147169 0.001240635 0.004166727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002906517 0.003959133 -0.013274142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005441855 0.001445054 0.007614249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006239970 -0.003622109 -0.003654218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003681776 0.006159504 -0.004680990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150050 0.001253614 0.009597573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002673860 0.010345065 0.002794386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009466618 -0.003285780 0.004798749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003254232 0.008162946 -0.002982915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004084470 -0.005298954 0.000011189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004205182 0.008780194 0.002165184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001561585 -0.009619957 0.004397245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007721849 -0.001320641 0.007804026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002923488 0.005541861 0.001800114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002897305 0.002668740 -0.004039437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001450626 -0.002255247 0.002086861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001275728 0.001184282 0.001460699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027500 -0.001153545 -0.000194033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002675472 0.002433029 0.002162848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009024379 -0.000660124 0.001698172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003255967 0.001069416 0.004119866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003796355 -0.002253656 -0.002625670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001978109 0.003841974 -0.002649401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000665340 0.000757883 0.005144913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001314428 0.005115386 0.001315561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004665857 -0.001441261 0.002632415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607774 0.001597160 -0.000929291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002769290 -0.003712647 -0.001446745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002460542 0.003660002 0.001398682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000903462 -0.004108945 0.001859499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003388188 -0.000516765 0.003380683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005036327 -0.004375665 0.018874112</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041095858</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007709400</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43697222837</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43699036027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018131901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43698993929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000420982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43716998725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180047953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717447050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004483251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43716911997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005350524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717609338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006973411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717629454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717629533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717629550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717629550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1015.43717630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.010233309060e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.222254665855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.267634536620e+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">
                  <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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="278">-18.815236 -18.734522 -14.064074 -9.967049 -9.965396 -9.934048 -9.920701 -9.919893 -9.918550 -9.916482 -9.915972 -9.914861 -9.907920 -9.906505 -9.901923 -9.900892 -9.900838 -9.899742 -9.898968 -9.898278 -9.897328 -9.896776 -9.893822 -9.890941 -0.995418 -0.914340 -0.821633 -0.783671 -0.774270 -0.765385 -0.714735 -0.697114 -0.686447 -0.668830 -0.667277 -0.663480 -0.658649 -0.594190 -0.569942 -0.554423 -0.542924 -0.537543 -0.531016 -0.516345 -0.500336 -0.497438 -0.465807 -0.449612 -0.447578 -0.430032 -0.425062 -0.414146 -0.404755 -0.402010 -0.399739 -0.390293 -0.387122 -0.379633 -0.376157 -0.374219 -0.367146 -0.364779 -0.361789 -0.354151 -0.340646 -0.333894 -0.327114 -0.317814 -0.313002 -0.309967 -0.304600 -0.300828 -0.292172 -0.290092 -0.274639 -0.256134 -0.238092 -0.234464 -0.228788 -0.222314 -0.217724 -0.215866 -0.207637 -0.200939 -0.087778 -0.048212 -0.037741 -0.033888 -0.030281 -0.024343 -0.011467 0.005215 0.054824 0.078329 0.085687 0.091701 0.093241 0.103689 0.105105 0.111612 0.121819 0.124264 0.127601 0.132595 0.135637 0.138313 0.143917 0.149247 0.150440 0.155803 0.161591 0.167140 0.174277 0.178746 0.182502 0.192900 0.200508 0.207601 0.210500 0.213481 0.215026 0.223367 0.225237 0.236406 0.253492 0.254106 0.258769 0.265495 0.271298 0.273549 0.278008 0.283798 0.288958 0.290318 0.295180 0.298292 0.309796 0.317212 0.326223 0.326926 0.333080 0.341455 0.349035 0.349267 0.358096 0.358962 0.363782 0.369501 0.371997 0.372271 0.376382 0.379065 0.384509 0.387138 0.390249 0.394499 0.400828 0.404922 0.406240 0.409719 0.413564 0.415488 0.423879 0.427322 0.432820 0.438190 0.445282 0.447217 0.452456 0.459624 0.472096 0.478014 0.481989 0.486074 0.491414 0.504118 0.513598 0.522211 0.534863 0.542186 0.548486 0.559588 0.576406 0.584608 0.595828 0.599052 0.609673 0.612017 0.618553 0.621770 0.629768 0.632684 0.639568 0.646861 0.658984 0.664283 0.674683 0.679123 0.687130 0.705116 0.714352 0.724814 0.732247 0.752005 0.764195 0.780020 0.806480 0.848854 0.857270 0.883018 0.899252 0.906130 0.913690 0.919964 0.931848 0.939499 0.943518 0.947608 0.960700 0.979535 0.986892 0.996734 0.999393 1.024219 1.032219 1.046382 1.059322 1.068290 1.072812 1.107294 1.112831 1.126612 1.136710 1.159068 1.172868 1.175489 1.191007 1.205491 1.226379 1.242364 1.256260 1.296402 1.316725 1.321979 1.347254 1.365076 1.409498 1.454907 1.468689 1.491283 1.531490 1.566548 1.646452 1.827810 22.286082 22.355844 22.400145 22.513323 22.543792 22.559795 22.565382 22.568120 22.590944 22.603517 22.641077 22.664127 22.672879 22.681741 22.693805 22.696595 22.709066 22.729553 22.765211 22.786851 22.800575 31.498368 41.448442 41.605353</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="278">29.117968 29.116863 22.046860 15.959168 15.954174 15.954619 15.954285 15.955856 15.955525 15.955521 15.954583 15.954344 15.954005 15.953790 15.955532 15.954975 15.955400 15.955838 15.955684 15.956111 15.955915 15.954259 15.954253 15.954388 2.494894 2.405201 2.032774 1.598995 1.532907 1.493076 1.625936 1.666244 1.612454 1.598399 1.612579 1.628844 1.621548 1.658147 1.531372 1.478553 1.433302 1.497338 1.503247 1.737513 1.495681 1.280345 1.052257 1.162771 1.344696 1.384324 1.570124 1.412253 1.361403 1.346122 1.379124 1.359876 1.331422 1.362614 1.515458 1.506687 1.321749 1.253988 1.260628 1.433470 1.472106 1.095026 1.462484 1.058112 1.125827 1.342365 1.416404 1.512652 1.432050 1.411330 1.847124 1.494190 1.237827 2.105985 1.546195 1.286287 1.356637 1.272384 1.352137 2.051302 1.678030 1.388400 1.422330 1.424923 1.391385 1.462990 1.696445 2.569438 1.767001 1.537507 1.446168 1.568038 1.643121 1.509393 1.285569 1.434022 1.277734 1.396926 1.331172 1.217151 1.167264 1.173057 1.192458 1.290618 1.339792 1.252064 1.378175 1.350381 1.367401 1.492020 1.665019 1.505711 1.654369 1.384128 1.190472 1.420290 1.246327 1.578204 1.144612 1.151022 1.442039 1.286199 1.263513 1.313507 1.368890 1.427769 1.394162 1.375539 1.594476 1.530437 1.647714 1.452266 1.629823 1.764242 1.411831 1.481846 1.761090 1.490874 1.645514 1.471377 1.743828 1.661978 1.831747 1.555263 1.721045 1.568938 1.978397 1.705249 1.815124 1.614132 1.730909 1.541905 1.671942 1.897322 1.675544 1.979652 2.070995 1.948871 1.850206 1.795043 2.092707 1.892269 1.960559 1.972326 2.058995 1.876747 2.039634 2.077882 1.834546 1.870704 2.183131 2.160189 2.141177 1.948320 2.005344 2.436861 2.102779 1.951286 1.827809 2.143735 2.241847 2.039682 2.499374 2.663807 2.692824 2.345404 2.453159 2.849136 3.000364 1.962899 2.179744 2.109905 2.175229 2.091115 2.314538 2.498273 2.291299 2.587098 2.824343 2.521599 2.397920 2.375857 2.742778 2.676040 2.972997 2.656162 2.612958 2.832985 2.738027 2.912073 2.809563 2.883784 2.919950 2.885593 2.872595 3.015560 2.987997 2.924641 2.885111 2.951594 3.064744 2.972662 2.845161 3.064350 2.992199 2.769476 2.733770 2.701032 2.687906 2.889938 2.603231 2.807290 2.696461 2.673524 2.742354 2.805809 2.819267 2.870647 2.770064 2.859207 2.978038 2.854915 2.976176 3.746844 3.053809 2.988921 3.199195 3.085336 4.727884 5.147862 57.410883 57.408749 57.405626 57.414237 57.406522 57.411678 57.406361 57.406128 57.405271 57.402121 57.400335 57.398361 57.395347 57.388513 57.396556 57.398771 57.400646 57.393047 57.380164 57.382797 57.386297 80.064579 105.850961 105.844494</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.010233309060D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10895.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T15:49:19.000+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 O N 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">-0.491333 -0.399855 -0.072279 0.059579 -0.604891 0.363254 0.386575 0.056176 -0.402186 -0.397203 -0.410271 -0.396907 0.325132 -0.274699 -0.228156 -0.230614 -0.253808 -0.250923 -0.245762 -0.337887 -0.385068 -0.258208 -0.235713 -0.239035 0.259146 0.247800 0.269387 0.292234 0.283586 0.251606 0.359000 0.233518 0.227402 0.228967 0.226770 0.230688 0.228926 0.261585 0.245408 0.235154 0.232973 0.234502 0.375430</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        id="a31"
                        x3="0.21172867"
                        y3="0.02033374"
                        z3="-2.51068184"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.77183495"
                        y3="3.60982817"
                        z3="1.83862597"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.05013274"
                        y3="-2.53420166"
                        z3="-0.9881457"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.98717877"
                        y3="4.58056238"
                        z3="-1.37612573"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.23086961"
                        y3="-0.51655699"
                        z3="2.77335554"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.49772748"
                        y3="5.32650591"
                        z3="0.51085809"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.70078603"
                        y3="-2.01078761"
                        z3="1.3836091"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.05909121"
                        y3="0.48204663"
                        z3="-0.63529162"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.56439494"
                        y3="-2.62025816"
                        z3="1.12546775"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.92511584"
                        y3="-0.17099043"
                        z3="0.88497154"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.43896259"
                        y3="-3.2909165"
                        z3="2.60861704"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.63565341"
                        y3="-2.06743371"
                        z3="2.50851672"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.63753536"
                        y3="0.54304491"
                        z3="-3.36732017"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19NO2/c23-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-20(22-24)17-10-4-1-5-11-17/h1-15,23-24H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,18,19,22,23,14,16,15,17,20,21,9,11,10,12,5,13,6,7,8,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.2/rA:43OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s3s5;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s13;s13;s20;s21;s22s23;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H19NO2)]</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="1.15497"
                        y3="-0.13118"
                        z3="-2.18675"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.84583"
                        y3="0.19278"
                        z3="-2.46293"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.51807"
                        y3="-0.08429"
                        z3="-1.92605"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.05684"
                        y3="0.0050"
                        z3="-0.7222"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.08616"
                        y3="-0.9306"
                        z3="-0.20439"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84319"
                        y3="1.49128"
                        z3="-0.35258"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.38657"
                        y3="-0.52165"
                        z3="-0.13897"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.50252"
                        y3="-0.63174"
                        z3="-0.7219"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00974"
                        y3="1.9214"
                        z3="0.70917"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.21904"
                        y3="-1.36068"
                        z3="-0.91866"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5515"
                        y3="2.4687"
                        z3="-1.09792"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.76276"
                        y3="-0.22318"
                        z3="1.19467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.66377"
                        y3="-1.00811"
                        z3="0.13162"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.11696"
                        y3="3.29621"
                        z3="1.01746"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.40925"
                        y3="-1.89257"
                        z3="-0.37219"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.43089"
                        y3="3.83995"
                        z3="-0.78995"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.94887"
                        y3="-0.75997"
                        z3="1.7425"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.59446"
                        y3="4.26145"
                        z3="0.27129"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.77726"
                        y3="-1.59874"
                        z3="0.96087"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.91851"
                        y3="-0.33326"
                        z3="0.0755"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.51173"
                        y3="-2.07451"
                        z3="1.06663"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9719"
                        y3="-0.70882"
                        z3="0.9350"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.57472"
                        y3="-2.45953"
                        z3="1.90838"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.81049"
                        y3="-1.77446"
                        z3="1.8500"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.1958"
                        y3="-1.95966"
                        z3="-0.5021"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.09851"
                        y3="-0.91397"
                        z3="0.89912"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.55994"
                        y3="1.1960"
                        z3="1.30137"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.92662"
                        y3="-1.56758"
                        z3="-1.95158"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.18631"
                        y3="2.13371"
                        z3="-1.92438"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1440"
                        y3="0.45004"
                        z3="1.79941"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.21173"
                        y3="0.02033"
                        z3="-2.51068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.77184"
                        y3="3.60983"
                        z3="1.83863"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.05013"
                        y3="-2.5342"
                        z3="-0.98815"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.98718"
                        y3="4.58056"
                        z3="-1.37613"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.23087"
                        y3="-0.51656"
                        z3="2.77336"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.49773"
                        y3="5.32651"
                        z3="0.51086"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.70079"
                        y3="-2.01079"
                        z3="1.38361"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.05909"
                        y3="0.48205"
                        z3="-0.63529"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.5644"
                        y3="-2.62026"
                        z3="1.12547"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.92512"
                        y3="-0.17099"
                        z3="0.88497"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.43896"
                        y3="-3.29092"
                        z3="2.60862"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.63565"
                        y3="-2.06743"
                        z3="2.50852"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.63754"
                        y3="0.54305"
                        z3="-3.36732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C21H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H19NO2/c23-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-20(22-24)17-10-4-1-5-11-17/h1-15,23-24H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,18,19,22,23,14,16,15,17,20,21,9,11,10,12,5,13,6,7,8,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.2/rA:43OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s3s5;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s13;s13;s20;s21;s22s23;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/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-24920.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=000276108-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276108</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 16 14 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 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 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 0 2 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">0.000244 0.000069 0.090329 0.026378</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.148174e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1928.9496810937</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">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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="1.154971"
                                 y3="-0.131183"
                                 z3="-2.186745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.845832"
                                 y3="0.192784"
                                 z3="-2.462928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.518071"
                                 y3="-0.084292"
                                 z3="-1.926046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.056838"
                                 y3="0.005003"
                                 z3="-0.7222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.086161"
                                 y3="-0.930598"
                                 z3="-0.204386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.843194"
                                 y3="1.49128"
                                 z3="-0.352577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.386566"
                                 y3="-0.52165"
                                 z3="-0.138973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.502521"
                                 y3="-0.631742"
                                 z3="-0.7219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.009735"
                                 y3="1.921396"
                                 z3="0.709173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.219045"
                                 y3="-1.360684"
                                 z3="-0.918664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.551499"
                                 y3="2.468701"
                                 z3="-1.097922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.76276"
                                 y3="-0.223175"
                                 z3="1.194674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.66377"
                                 y3="-1.008112"
                                 z3="0.131616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.116956"
                                 y3="3.296212"
                                 z3="1.017461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.409245"
                                 y3="-1.892571"
                                 z3="-0.372193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.43089"
                                 y3="3.839947"
                                 z3="-0.789949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.948872"
                                 y3="-0.759974"
                                 z3="1.742495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.594455"
                                 y3="4.261455"
                                 z3="0.271287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.777256"
                                 y3="-1.598737"
                                 z3="0.960871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.918506"
                                 y3="-0.333259"
                                 z3="0.075501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.511728"
                                 y3="-2.074507"
                                 z3="1.066631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9719"
                                 y3="-0.708816"
                                 z3="0.935004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.574719"
                                 y3="-2.459532"
                                 z3="1.908384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.810487"
                                 y3="-1.774463"
                                 z3="1.849999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.195802"
                                 y3="-1.959656"
                                 z3="-0.502099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.098507"
                                 y3="-0.913971"
                                 z3="0.899116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.559935"
                                 y3="1.196001"
                                 z3="1.301369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.926617"
                                 y3="-1.567581"
                                 z3="-1.95158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.186312"
                                 y3="2.133711"
                                 z3="-1.924384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.1440"
                                 y3="0.450035"
                                 z3="1.799408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.211729"
                                 y3="0.020334"
                                 z3="-2.510682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.771835"
                                 y3="3.609828"
                                 z3="1.838626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.050133"
                                 y3="-2.534202"
                                 z3="-0.988146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.987179"
                                 y3="4.580562"
                                 z3="-1.376126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.23087"
                                 y3="-0.516557"
                                 z3="2.773356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.497727"
                                 y3="5.326506"
                                 z3="0.510858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.700786"
                                 y3="-2.010788"
                                 z3="1.383609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.059091"
                                 y3="0.482047"
                                 z3="-0.635292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.564395"
                                 y3="-2.620258"
                                 z3="1.125468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.925116"
                                 y3="-0.17099"
                                 z3="0.884972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.438963"
                                 y3="-3.290916"
                                 z3="2.608617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.635653"
                                 y3="-2.067434"
                                 z3="2.508517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.637535"
                                 y3="0.543045"
                                 z3="-3.36732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C21H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO2/c23-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-20(22-24)17-10-4-1-5-11-17/h1-15,23-24H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,18,19,22,23,14,16,15,17,20,21,9,11,10,12,5,13,6,7,8,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.2/rA:43OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s3s5;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s13;s13;s20;s21;s22s23;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.023389 0.000000 2.686134 1.458754 0.000000 1.474133 4.277409 2.843831 0.000000 2.471684 3.738821 2.393891 1.565224 0.000000 2.468555 4.443938 3.245582 1.546378 2.598298 0.000000 2.421293 5.769677 4.316376 1.544569 2.507169 2.545488 0.000000 3.075483 2.348511 1.322842 2.637378 1.537274 3.185279 3.934072 0.000000 3.729744 4.604844 3.647102 2.611095 2.996274 1.416675 3.512428 3.294450 0.000000 2.716635 6.448314 5.008419 2.564925 3.408747 3.754840 1.415951 4.781554 4.870480 0.000000 2.846431 5.136104 4.077477 2.540800 3.877573 1.418657 3.249480 4.368201 2.437657 4.180554 0.000000 3.745323 6.708754 5.299405 2.576168 3.251794 3.003011 1.417471 4.693911 3.523357 2.443015 3.737559 0.000000 4.552646 2.864779 2.529831 3.949472 2.600572 4.333613 5.080921 1.489511 4.007894 5.986226 5.600758 5.585109 0.000000 4.861252 5.402882 4.696293 3.903366 4.399975 2.461031 4.709674 4.513756 1.414642 6.046831 2.818397 4.550852 5.079192 0.000000 4.121333 7.833008 6.388850 3.868065 4.600242 4.916050 2.454597 6.054830 5.922110 1.413545 5.264417 2.820083 7.145882 7.024322 0.000000 4.218654 5.864385 5.038525 3.853738 5.040082 2.460268 4.512274 5.348414 2.819200 5.500966 1.410571 4.713976 6.412425 2.440944 6.473552 0.000000 4.862118 8.047443 6.618323 3.876051 4.483408 4.370664 2.457137 5.983926 4.875890 2.824052 4.923384 1.412488 6.810546 5.788720 2.442668 5.823468 0.000000 5.064718 5.988789 5.308159 4.395247 5.258034 2.850429 5.124263 5.415451 2.451432 6.317666 2.450435 5.066172 6.197086 1.412294 7.269025 1.415456 6.215410 0.000000 5.018182 8.546544 7.089356 4.387051 5.045499 5.172059 2.843444 6.572853 5.931606 2.453027 5.584639 2.450516 7.510351 6.922213 1.413800 6.621391 1.414454 7.232787 0.000000 5.558665 2.805525 3.135325 5.050227 3.888704 5.117224 6.311531 2.561625 4.573411 7.279327 6.256905 6.775248 1.425811 5.339675 8.484298 6.839641 8.053359 6.443333 8.831851 0.000000 5.273106 4.208328 3.728864 4.500993 2.967724 5.097498 5.278080 2.509763 4.738438 6.106775 6.468063 5.591426 1.426383 5.880644 7.071293 7.346556 6.627529 7.101082 7.305260 2.448123 0.000000 6.900545 4.108405 4.528197 6.292976 5.021737 6.349300 7.438782 3.845499 5.637881 8.423336 7.535525 7.754240 2.462209 6.294246 9.545466 8.041295 8.957390 7.491890 9.789723 1.410471 2.816893 0.000000 6.675422 5.164729 4.957259 5.869005 4.355625 6.343407 6.594238 3.814868 5.786100 7.440087 7.720328 6.758277 2.468472 6.773364 8.322629 8.486493 7.714949 8.076742 8.449511 2.828195 1.409518 2.442251 0.000000 7.387988 5.131400 5.287267 6.648925 5.220332 6.890612 7.571203 4.343169 6.180243 8.503534 8.195703 7.758222 2.854563 6.959461 9.484490 8.800325 8.818567 8.254577 9.630485 2.453883 2.447036 1.413815 1.414161 0.000000 2.664836 4.210628 2.912383 2.156319 1.107744 3.514318 2.645594 2.167018 4.069934 3.110031 4.669397 3.533225 3.079640 5.480057 4.215979 5.936640 4.534642 6.281662 4.822890 4.461650 3.131265 5.507723 4.503014 5.534401 0.000000 3.421477 4.480630 3.268802 2.192715 1.103696 2.870326 2.721605 2.163007 2.843783 3.809203 4.260651 2.958277 2.679271 4.211886 4.784737 5.271786 4.137183 5.259220 4.924001 3.950691 2.683010 4.877841 3.935915 4.883378 1.772986 0.000000 4.107220 4.516824 3.601858 2.850835 2.648430 2.188949 3.702267 2.884914 1.096092 5.074039 3.440133 3.614657 3.263826 2.165114 6.085461 3.915028 4.934549 3.433758 6.034245 3.888623 3.815864 4.819542 4.777061 5.214580 3.712386 2.196976 0.000000 2.292874 6.056528 4.685728 2.735045 3.540518 4.031636 2.161289 4.690967 5.268849 1.093268 4.348707 3.425375 5.992090 6.460265 2.190495 5.729568 3.917068 6.660164 3.450827 7.244882 6.240366 8.453190 7.613296 8.623084 3.116419 4.207737 5.511362 0.000000 2.502447 5.420304 4.317637 2.693020 4.184796 2.165008 3.206047 4.764576 3.423184 3.780054 1.094644 3.951674 6.133635 3.912915 4.854037 2.183769 4.992598 3.447068 5.382272 6.881445 6.980462 8.215598 8.305268 8.858611 4.768719 4.741404 4.338969 3.774699 0.000000 4.147940 6.567504 5.251217 2.781813 3.300751 2.721640 2.181818 4.563371 2.812224 3.438363 3.580585 1.096257 5.293616 3.718076 3.915991 4.324904 2.173689 4.388982 3.440152 6.351329 5.346595 7.261278 6.417258 7.301770 3.859925 2.774865 2.848820 4.330494 4.086953 0.000000 1.008761 3.062793 1.828922 1.978159 2.512372 2.686977 3.263229 2.561952 3.744637 3.672286 3.128158 4.505188 4.038308 4.825682 5.084435 4.363109 5.715298 5.086545 5.959623 4.885920 4.960115 6.266931 6.325746 6.889085 2.820464 3.549070 4.063175 3.194477 2.951116 4.742909 0.000000 5.823346 5.872054 5.326927 4.785043 5.025885 3.449338 5.563767 5.008105 2.176538 6.945197 3.914507 5.253565 5.274341 1.096145 7.874497 3.437202 6.433466 2.178972 7.661071 5.343976 5.994570 6.091614 6.685668 6.730634 6.118371 4.669133 2.481956 7.406063 5.008972 4.299759 5.724364 0.000000 4.731113 8.482788 7.072695 4.739693 5.437586 5.857200 3.444713 6.828434 6.938217 2.175972 6.105860 3.916328 7.942740 8.044563 1.096278 7.332665 3.437595 8.223150 2.179042 9.295804 7.849533 10.366855 9.098546 10.289028 4.912319 5.717989 7.115417 2.524259 5.555846 5.012159 5.679254 8.923848 0.000000 4.852856 6.617532 5.860892 4.714753 6.003715 3.449640 5.265228 6.306674 3.915344 6.084831 2.174206 5.503311 7.425489 3.436015 6.983963 1.096162 6.488094 2.180706 7.171459 7.818566 8.396259 9.041439 9.554352 9.848984 6.837207 6.302119 5.011190 6.246067 2.515417 5.212472 5.023457 4.346161 7.755777 0.000000 5.849126 8.831848 7.437846 4.750307 5.260716 5.027844 3.447194 6.715791 5.293623 3.920121 5.574728 2.175697 7.399762 6.043506 3.437981 6.286188 1.096106 6.504864 2.180540 8.586288 7.127605 9.386558 8.090151 9.175023 5.393785 4.734366 5.296358 5.013058 5.768267 2.497579 6.660541 6.551933 4.346376 6.944996 0.000000 6.123349 6.810132 6.267270 5.491032 6.324860 3.946369 6.179880 6.404795 3.445612 7.359865 3.444656 6.032987 7.089871 2.180957 8.258016 2.184662 7.104405 1.095940 8.153274 7.192050 8.008789 8.156092 8.897206 8.966281 7.362431 6.280907 4.336430 7.713076 4.356106 5.305709 6.112852 2.514307 9.206636 2.517063 7.293603 0.000000 6.078222 9.627889 8.171726 5.483074 6.097319 6.234984 3.939523 7.630371 6.950180 3.447047 6.590933 3.444307 8.516962 7.883174 2.182864 7.562240 2.182324 8.164123 1.096084 9.851702 8.218876 10.761162 9.301169 10.524269 5.819223 5.921954 7.034692 4.360726 6.361699 4.345028 7.029986 8.584474 2.514465 8.053130 2.514911 9.037112 0.000000 5.474441 2.212673 2.905782 5.138857 4.238563 5.013071 6.542189 2.789996 4.520471 7.513137 5.969886 7.098152 2.180744 5.117768 8.798906 6.437337 8.445351 6.063110 9.217290 1.090740 3.439018 2.171913 3.918902 3.439928 4.907522 4.470962 4.062570 7.398223 6.587474 6.663867 4.687235 5.168108 9.602095 7.341937 9.018844 6.748854 10.273528 0.000000 4.955926 4.736230 3.967998 4.144482 2.609337 4.988572 4.648985 2.714920 4.824708 5.352224 6.367870 4.947228 2.189836 6.091910 6.201362 7.373927 5.851281 7.262798 6.425507 3.445959 1.094872 3.911646 2.163375 3.431826 2.486697 2.260858 3.950154 5.544866 6.780090 4.861387 4.832073 6.320658 6.944548 8.409724 6.381707 8.232931 7.295269 4.352939 0.000000 7.717815 4.563196 5.227943 7.166705 5.988080 7.078467 8.381854 4.727967 6.295351 9.395965 8.173103 8.693551 3.450318 6.765631 10.551935 8.544226 9.928640 7.907464 10.797453 2.169806 3.912492 1.095619 3.436446 2.178256 6.526019 5.873806 5.552226 9.399451 8.888160 8.144477 7.016262 6.462225 11.381978 9.502327 10.335834 8.462584 11.781133 2.493934 5.007259 0.000000 7.354158 6.181306 5.876685 6.493816 4.972461 7.069295 7.011054 4.681171 6.532197 7.777955 8.474452 7.061985 3.456538 7.547037 8.510873 9.279813 7.857222 8.875240 8.548964 3.923566 2.171897 3.437749 1.095425 2.180873 4.965916 4.441949 5.489091 8.017848 9.034290 6.768974 7.106275 7.438194 9.250625 10.357672 8.157852 9.703509 9.309908 5.014255 2.482643 4.345785 0.000000 8.479807 6.132451 6.368099 7.715048 6.280852 7.926270 8.588053 5.438712 7.142745 9.521068 9.232447 8.698323 3.950178 7.838875 10.451270 9.783305 9.703575 9.158290 10.537721 3.446088 3.440638 2.182282 2.182052 1.095617 6.563634 5.880530 6.153871 9.667202 9.923879 8.207526 7.983922 7.505783 11.253024 10.834845 9.991178 9.812204 11.392255 4.343839 4.335156 2.513203 2.516421 0.000000 4.028826 0.991965 1.929773 4.575428 4.322648 4.701415 6.066085 3.109120 5.052295 6.627189 5.138708 7.110701 3.827444 5.758433 8.034931 5.836479 8.437347 6.124687 8.848706 3.776481 5.150469 5.052367 6.142217 6.108435 4.743501 5.174170 5.151643 6.117095 5.280320 7.040370 3.020821 6.323596 8.615693 6.454020 9.273923 6.910256 9.930810 3.080344 5.598505 5.422179 7.145164 7.094277 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H19NO2</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="-1.292698"
                                 y3="0.171726"
                                 z3="2.087308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.589334"
                                 y3="1.188994"
                                 z3="2.374786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.354984"
                                 y3="0.580079"
                                 z3="1.8915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.121248"
                                 y3="-0.041505"
                                 z3="0.638789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.17906"
                                 y3="-0.880318"
                                 z3="0.40316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.107091"
                                 y3="1.323178"
                                 z3="-0.088346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.317495"
                                 y3="-0.900742"
                                 z3="0.173603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.498861"
                                 y3="-0.241158"
                                 z3="0.864475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.279726"
                                 y3="1.607361"
                                 z3="-1.20265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.064936"
                                 y3="-1.644938"
                                 z3="1.118282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.99938"
                                 y3="2.327287"
                                 z3="0.367912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.646674"
                                 y3="-1.002543"
                                 z3="-1.201352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.755909"
                                 y3="-0.624646"
                                 z3="0.163469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.338802"
                                 y3="2.866602"
                                 z3="-1.844549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.1251"
                                 y3="-2.477854"
                                 z3="0.693531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.063949"
                                 y3="3.582219"
                                 z3="-0.272936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.701987"
                                 y3="-1.839834"
                                 z3="-1.626066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.232403"
                                 y3="3.858773"
                                 z3="-1.384495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.445553"
                                 y3="-2.582642"
                                 z3="-0.679481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.890287"
                                 y3="0.235045"
                                 z3="0.079469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.824694"
                                 y3="-1.897921"
                                 z3="-0.475756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.041171"
                                 y3="-0.16638"
                                 z3="-0.630285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.985304"
                                 y3="-2.302512"
                                 z3="-1.165706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.099301"
                                 y3="-1.435529"
                                 z3="-1.250572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.034279"
                                 y3="-1.836372"
                                 z3="0.943618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.260224"
                                 y3="-1.13305"
                                 z3="-0.66814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.428436"
                                 y3="0.859622"
                                 z3="-1.577901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.812539"
                                 y3="-1.542712"
                                 z3="2.177094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.629606"
                                 y3="2.108129"
                                 z3="1.235685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.096846"
                                 y3="-0.408178"
                                 z3="-1.940405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.405368"
                                 y3="0.546875"
                                 z3="2.386484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.314054"
                                 y3="3.069829"
                                 z3="-2.701293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.702177"
                                 y3="-3.042811"
                                 z3="1.434902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.760776"
                                 y3="4.345174"
                                 z3="0.092993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.949646"
                                 y3="-1.904968"
                                 z3="-2.691839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.27952"
                                 y3="4.83388"
                                 z3="-1.882521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.268364"
                                 y3="-3.227987"
                                 z3="-1.007981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.861983"
                                 y3="1.211415"
                                 z3="0.564872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.974676"
                                 y3="-2.585677"
                                 z3="-0.419123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.89874"
                                 y3="0.51258"
                                 z3="-0.693284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.020076"
                                 y3="-3.290894"
                                 z3="-1.636714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.999698"
                                 y3="-1.745196"
                                 z3="-1.792576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.273242"
                                 y3="1.712379"
                                 z3="3.155906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C21H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19NO2/c23-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-20(22-24)17-10-4-1-5-11-17/h1-15,23-24H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,18,19,22,23,14,16,15,17,20,21,9,11,10,12,5,13,6,7,8,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.2/rA:43OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s3s5;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s13;s13;s20;s21;s22s23;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3215129 0.1644687 0.1376177</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= 14576 LenP2D= 45856.</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= 8.43D-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= 269 270 270 270 270 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">-1015.09453858450</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.16809935915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073560774655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.36048078883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192381429684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.87070025500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.489780533831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.38670995681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516009701804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43590124428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049191287475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43690226567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001001021391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43710598379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203718116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43711144052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005456731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717068787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059247352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717852799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007840113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717344013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005087853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717957659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006136456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717979516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717979966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717979981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717979980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.43717979986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1015.43717980</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.010233245915e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.222254573653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.267634466845e+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">IVT=      254284 IEndB=      254284 NGot=   402653184 MDV=   402493103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402493103 LenY=   402415378</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="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= 402652472 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</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= 1.63D-14 1.00D-09 XBig12= 4.55D+02 6.24D+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= 1.63D-14 1.00D-09 XBig12= 1.18D+02 1.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 5.26D-01 8.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.83D-04 1.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 4.62D-08 1.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.21D-12 1.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.88D-15 3.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 626 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 235.28 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">266.426 18.274 237.272 -30.730 13.881 202.154</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">446.001 43.460 451.399 -90.806 52.583 442.790</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">PT7867.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T16:22:19.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.81524 -18.73454 -14.06407 -9.96706 -9.96539 -9.93404 -9.92069 -9.91989 -9.91854 -9.91648 -9.91597 -9.91485 -9.90793 -9.90650 -9.90193 -9.90089 -9.90084 -9.89975 -9.89897 -9.89828 -9.89733 -9.89678 -9.89383 -9.89094 -0.99542 -0.91434 -0.82163 -0.78367 -0.77427 -0.76538 -0.71473 -0.69711 -0.68645 -0.66883 -0.66728 -0.66348 -0.65865 -0.59419 -0.56994 -0.55442 -0.54292 -0.53755 -0.53102 -0.51635 -0.50034 -0.49744 -0.46580 -0.44961 -0.44758 -0.43004 -0.42506 -0.41415 -0.40475 -0.40201 -0.39974 -0.39029 -0.38712 -0.37963 -0.37616 -0.37422 -0.36715 -0.36478 -0.36179 -0.35415 -0.34065 -0.33389 -0.32711 -0.31782 -0.31301 -0.30997 -0.30460 -0.30083 -0.29218 -0.29009 -0.27464 -0.25613 -0.23809 -0.23447 -0.22879 -0.22232 -0.21772 -0.21586 -0.20763 -0.20095</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.08778 -0.04821 -0.03775 -0.03389 -0.03028 -0.02434 -0.01146 0.00521 0.05482 0.07833 0.08569 0.09170 0.09324 0.10369 0.10509 0.11162 0.12182 0.12427 0.12760 0.13260 0.13564 0.13830 0.14392 0.14924 0.15043 0.15581 0.16160 0.16714 0.17427 0.17875 0.18251 0.19292 0.20051 0.20760 0.21051 0.21348 0.21504 0.22337 0.22522 0.23640 0.25348 0.25409 0.25874 0.26553 0.27130 0.27355 0.27801 0.28382 0.28894 0.29032 0.29515 0.29829 0.30981 0.31723 0.32623 0.32694 0.33309 0.34146 0.34904 0.34926 0.35809 0.35897 0.36378 0.36951 0.37200 0.37229 0.37639 0.37907 0.38452 0.38712 0.39024 0.39447 0.40079 0.40491 0.40621 0.40971 0.41355 0.41548 0.42390 0.42731 0.43282 0.43819 0.44529 0.44721 0.45247 0.45963 0.47210 0.47801 0.48199 0.48608 0.49141 0.50414 0.51360 0.52222 0.53490 0.54218 0.54849 0.55960 0.57643 0.58461 0.59582 0.59906 0.60969 0.61204 0.61855 0.62177 0.62976 0.63267 0.63956 0.64686 0.65900 0.66430 0.67467 0.67912 0.68713 0.70508 0.71440 0.72481 0.73225 0.75203 0.76426 0.78001 0.80648 0.84885 0.85727 0.88299 0.89925 0.90612 0.91368 0.91996 0.93186 0.93951 0.94351 0.94759 0.96070 0.97954 0.98690 0.99673 0.99939 1.02422 1.03226 1.04636 1.05928 1.06827 1.07280 1.10731 1.11283 1.12659 1.13671 1.15909 1.17286 1.17549 1.19100 1.20549 1.22637 1.24237 1.25624 1.29641 1.31673 1.32197 1.34725 1.36507 1.40949 1.45493 1.46870 1.49128 1.53149 1.56655 1.64645 1.82780 22.28608 22.35584 22.40014 22.51333 22.54380 22.55979 22.56537 22.56812 22.59094 22.60352 22.64108 22.66413 22.67288 22.68174 22.69381 22.69660 22.70906 22.72955 22.76522 22.78685 22.80057 31.49837 41.44844 41.60534</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 O N 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">-0.476220 -0.422076 -0.166091 0.008958 -0.619549 0.386945 0.378459 0.177544 -0.411167 -0.405090 -0.382670 -0.389741 0.306867 -0.252217 -0.225428 -0.231509 -0.242385 -0.245700 -0.243657 -0.336245 -0.364087 -0.241874 -0.249705 -0.230710 0.270153 0.240566 0.239524 0.289326 0.274771 0.251158 0.361694 0.223990 0.222687 0.223459 0.222469 0.226178 0.224981 0.281584 0.254646 0.230924 0.231082 0.233635 0.374520</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 O N 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">-0.114526 -0.047556 -0.166091 0.008958 -0.108829 0.386945 0.378459 0.177544 -0.171644 -0.115764 -0.107899 -0.138583 0.306867 -0.028226 -0.002741 -0.008049 -0.019916 -0.019522 -0.018676 -0.054661 -0.109441 -0.010950 -0.018622 0.002925</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">1.10757049e+00 -2.89563005e-02 -4.25784721e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.66425989e+02 1.82738711e+01 2.37271713e+02 -3.07303736e+01 1.38812026e+01 2.02154482e+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">-8.6057 -0.0007 -0.0005 -0.0003 6.7753 9.1918 13.4084 28.0322 36.9338</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">12.7519 28.0037 36.8976 40.6494 50.3382 58.3107 71.6290 126.8121 156.8690 192.3692 202.5378 224.4369 241.0943 241.3931 269.3356 283.9915 311.8393 345.7077 364.2045 397.2988 402.3641 403.2617 404.7745 446.0925 448.5869 476.1308 514.0176 542.2091 576.0641 612.5342 614.5288 616.6386 616.8788 622.0788 671.0269 696.1029 704.2835 707.1682 714.6241 729.9034 746.3750 763.0493 774.0280 780.6364 848.0986 854.3022 855.5697 860.6247 899.6694 928.8713 930.8198 934.5202 946.0761 979.1817 980.3177 983.6585 988.8463 989.8926 990.1030 996.2104 999.0104 1000.0952 1008.9728 1015.6181 1027.9747 1030.9654 1038.0852 1062.0853 1080.8535 1092.3384 1101.3944 1164.6934 1170.0441 1171.2872 1176.1800 1180.2540 1189.5820 1191.8731 1203.0441 1240.1896 1263.3786 1287.7358 1307.2900 1311.4712 1318.6085 1337.3301 1378.2478 1378.5835 1379.6453 1404.9255 1432.6071 1435.4136 1436.8318 1451.5980 1478.8660 1480.4717 1483.9919 1578.8811 1589.1568 1590.5778 1591.4336 1608.3399 1609.4880 1612.2346 2993.6405 3061.3011 3118.6649 3119.0153 3127.2462 3127.7364 3128.7310 3139.0466 3140.0268 3140.4481 3152.1313 3154.3494 3156.7908 3165.8052 3166.2760 3175.5048 3199.2358 3235.0031 3558.0407</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">5.4164 3.9249 4.0678 3.8109 5.1324 5.6477 4.9093 4.6514 5.1538 5.4003 5.1111 5.0033 4.9008 5.6823 6.3367 4.8312 5.6744 5.1638 2.6547 2.1274 1.8892 2.8275 2.8812 3.8966 2.1567 4.9330 4.7512 4.0312 3.6908 4.4846 6.0323 6.4149 5.8064 4.7875 5.6093 1.7112 1.7060 1.9631 3.5350 1.8040 1.8797 1.9053 2.0165 2.0777 1.5357 1.9429 1.2958 1.2751 2.3606 1.7507 1.5246 2.0395 3.0513 1.3815 1.3991 1.3945 5.8906 5.8180 5.7945 1.3334 1.4103 1.3424 3.0770 3.7449 2.1303 2.3679 2.1388 2.3613 1.5807 1.6654 1.9575 1.9675 1.1111 1.0971 1.0609 1.5456 1.4425 1.1197 1.1341 2.4955 1.8105 1.6147 1.2821 1.3542 1.3359 1.4034 6.5322 7.1930 7.5847 1.4832 2.1990 2.1228 2.2533 1.1539 2.2545 2.1996 2.0162 5.4126 6.1104 5.9358 6.3003 6.0813 5.8794 6.0751 1.0634 1.0966 1.0844 1.0843 1.0881 1.0877 1.0851 1.0890 1.0938 1.0932 1.0941 1.0962 1.0989 1.1000 1.0991 1.0953 1.0949 1.0654 1.0675</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0005 0.0018 0.0033 0.0037 0.0077 0.0113 0.0148 0.0441 0.0747 0.1177 0.1235 0.1485 0.1678 0.1951 0.2708 0.2296 0.3251 0.3636 0.2075 0.1978 0.1802 0.2709 0.2781 0.4569 0.2557 0.6589 0.7396 0.6983 0.7216 0.9914 1.3422 1.4371 1.3018 1.0916 1.4881 0.4885 0.4986 0.5784 1.0636 0.5663 0.6170 0.6536 0.7118 0.7460 0.6508 0.8354 0.5589 0.5565 1.1257 0.8900 0.7783 1.0494 1.6091 0.7804 0.7922 0.7950 3.3936 3.3589 3.3468 0.7797 0.8293 0.7911 1.8456 2.2759 1.3264 1.4829 1.3579 1.5694 1.0880 1.1708 1.3991 1.5725 0.8962 0.8868 0.8648 1.2685 1.2027 0.9372 0.9671 2.2614 1.7026 1.5776 1.2910 1.3723 1.3685 1.4788 7.3108 8.0543 8.5060 1.7249 2.6590 2.5770 2.7408 1.4326 2.9051 2.8404 2.6160 7.9498 9.0919 8.8479 9.4013 9.2683 8.9734 9.3038 5.6147 6.0548 6.2142 6.2150 6.2698 6.2695 6.2581 6.3224 6.3539 6.3524 6.4052 6.4262 6.4521 6.4954 6.4922 6.5073 6.6025 6.5694 7.9623</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.0367 0.0678 0.2374 0.1531 0.0364 0.3077 0.7256 0.9087 0.7864 1.8577 4.8295 1.5410 0.4254 3.3202 0.9977 1.1964 3.8915 9.9634 3.0513 26.5632 50.2570 0.6344 0.0948 4.1491 25.6216 0.2733 9.6241 4.8532 13.4289 44.9776 4.0470 0.4567 12.6014 5.1924 7.8161 44.3132 60.6293 46.3932 21.1480 121.5752 88.9773 48.8914 12.8637 50.0190 7.1695 12.6177 1.5941 1.2954 5.0946 34.3973 8.6487 14.6054 57.9298 0.0592 0.4757 0.3031 0.4078 0.3562 0.1993 1.0911 4.5766 2.1783 29.0245 44.9199 13.0131 22.9162 3.4106 10.7702 1.5322 2.7605 1.4586 10.9407 1.3711 1.2410 0.1924 14.5011 10.8951 0.8979 3.9174 35.0487 28.4245 33.2996 62.8757 6.2161 1.5163 2.3390 3.4040 6.6728 3.6326 110.4041 2.4420 27.1975 28.0639 48.2345 21.7378 9.2335 5.3466 6.0677 3.5706 5.3188 0.1359 8.9861 0.4581 3.1254 10.6014 8.1879 2.4685 2.3180 3.9600 7.3272 0.5736 8.4975 32.4698 39.2161 29.7934 23.5319 32.5157 26.1287 13.2719 10.7928 3.5949 387.5137 55.1916</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 8 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15867">-0.04 0.01 0.02 -0.01 -0.10 0.11 -0.01 -0.11 0.12 -0.01 -0.03 0.03 -0.02 -0.06 0.08 0.05 -0.05 -0.01 -0.02 -0.01 0.02 -0.03 -0.05 0.07 0.07 -0.11 0.00 -0.08 0.05 0.02 0.08 0.00 -0.04 0.02 -0.04 0.01 -0.04 0.03 0.01 0.13 -0.12 -0.03 -0.09 0.07 0.01 0.14 -0.01 -0.08 0.01 -0.03 0.01 0.16 -0.08 -0.07 -0.04 0.03 0.01 -0.10 0.10 -0.04 0.01 0.04 0.00 -0.11 0.19 -0.10 0.00 0.12 -0.07 -0.06 0.20 -0.12 -0.05 -0.04 0.13 -0.01 -0.11 0.10 0.05 -0.15 0.03 -0.11 0.07 0.03 0.06 0.05 -0.05 0.06 -0.09 0.01 -0.03 -0.04 0.04 0.15 -0.17 -0.03 -0.13 0.11 0.01 0.16 0.02 -0.11 0.04 -0.05 0.00 0.21 -0.09 -0.10 -0.05 0.04 0.00 -0.14 0.10 -0.02 0.06 -0.02 0.04 -0.16 0.24 -0.14 0.04 0.13 -0.08 -0.07 0.26 -0.18 0.00 -0.15 0.15 0.03 -0.04 0.01 0.02 0.02 -0.03 0.02 0.01 -0.02 0.02 -0.02 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.03 0.02 -0.01 0.00 0.02 0.00 -0.02 -0.03 0.01 0.01 -0.15 0.17 0.01 -0.02 -0.03 0.05 0.17 -0.17 -0.03 0.02 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                        z3="-0.138973"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.502521"
                        y3="-0.631742"
                        z3="-0.7219"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.009735"
                        y3="1.921396"
                        z3="0.709173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.219045"
                        y3="-1.360684"
                        z3="-0.918664"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.551499"
                        y3="2.468701"
                        z3="-1.097922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.76276"
                        y3="-0.223175"
                        z3="1.194674"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.66377"
                        y3="-1.008112"
                        z3="0.131616"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.116956"
                        y3="3.296212"
                        z3="1.017461"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.409245"
                        y3="-1.892571"
                        z3="-0.372193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.43089"
                        y3="3.839947"
                        z3="-0.789949"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.948872"
                        y3="-0.759974"
                        z3="1.742495"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.594455"
                        y3="4.261455"
                        z3="0.271287"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.777256"
                        y3="-1.598737"
                        z3="0.960871"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.918506"
                        y3="-0.333259"
                        z3="0.075501"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.511728"
                        y3="-2.074507"
                        z3="1.066631"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9719"
                        y3="-0.708816"
                        z3="0.935004"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.574719"
                        y3="-2.459532"
                        z3="1.908384"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.810487"
                        y3="-1.774463"
                        z3="1.849999"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.195802"
                        y3="-1.959656"
                        z3="-0.502099"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.098507"
                        y3="-0.913971"
                        z3="0.899116"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.559935"
                        y3="1.196001"
                        z3="1.301369"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.926617"
                        y3="-1.567581"
                        z3="-1.95158"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.186312"
                        y3="2.133711"
                        z3="-1.924384"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1440"
                        y3="0.450035"
                        z3="1.799408"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.211729"
                        y3="0.020334"
                        z3="-2.510682"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.771835"
                        y3="3.609828"
                        z3="1.838626"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.050133"
                        y3="-2.534202"
                        z3="-0.988146"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.987179"
                        y3="4.580562"
                        z3="-1.376126"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.23087"
                        y3="-0.516557"
                        z3="2.773356"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.497727"
                        y3="5.326506"
                        z3="0.510858"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.700786"
                        y3="-2.010788"
                        z3="1.383609"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.059091"
                        y3="0.482047"
                        z3="-0.635292"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.564395"
                        y3="-2.620258"
                        z3="1.125468"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.925116"
                        y3="-0.17099"
                        z3="0.884972"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.438963"
                        y3="-3.290916"
                        z3="2.608617"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.635653"
                        y3="-2.067434"
                        z3="2.508517"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.637535"
                        y3="0.543045"
                        z3="-3.36732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19NO2/c23-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-20(22-24)17-10-4-1-5-11-17/h1-15,23-24H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,18,19,22,23,14,16,15,17,20,21,9,11,10,12,5,13,6,7,8,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.2/rA:43OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s4;s4;s3s5;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s13;s13;s20;s21;s22s23;s5;s5;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
