<?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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121923</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.5898"
                        y3="-1.3586"
                        z3="0.5866"/>
                  <atom elementType="O" id="a2" x3="0.7233" y3="0.7812" z3="0.8915"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.2894"
                        y3="0.1330"
                        z3="-0.3774"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.6401"
                        y3="-2.5959"
                        z3="-1.0388"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.8367"
                        y3="-3.9844"
                        z3="0.3181"/>
                  <atom elementType="O" id="a6" x3="2.4809" y3="3.1268" z3="1.3747"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.4087"
                        y3="-1.5158"
                        z3="0.2480"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.3816"
                        y3="-2.6311"
                        z3="-0.0561"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.9562"
                        y3="1.8898"
                        z3="-0.5389"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9692"
                        y3="0.5773"
                        z3="0.0733"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.9663"
                        y3="-0.3336"
                        z3="-0.6493"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8468"
                        y3="-1.7843"
                        z3="-0.1768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3865"
                        y3="-2.2427"
                        z3="-0.2039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5618"
                        y3="-0.0294"
                        z3="0.0691"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2104"
                        y3="-3.6447"
                        z3="0.3706"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.7120"
                        y3="3.0518"
                        z3="0.1707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.6049"
                        y3="0.8162"
                        z3="0.5654"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.3477"
                        y3="-0.3553"
                        z3="0.5664"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.2038"
                        y3="2.0263"
                        z3="0.2347"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.7824"
                        y3="4.2760"
                        z3="-0.7022"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.7014"
                        y3="-0.2969"
                        z3="0.2306"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.3350"
                        y3="0.9000"
                        z3="-0.1066"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.5621"
                        y3="2.0688"
                        z3="-0.0999"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.7640"
                        y3="0.8684"
                        z3="-0.4466"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.4112"
                        y3="-0.3054"
                        z3="-0.4218"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.4741"
                        y3="2.1385"
                        z3="-0.8137"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.7570"
                        y3="-1.5762"
                        z3="-0.0678"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2939"
                        y3="0.7092"
                        z3="1.1146"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.8318"
                        y3="-0.2810"
                        z3="-1.7368"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.2602"
                        y3="-1.8685"
                        z3="0.8363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9958"
                        y3="-2.2453"
                        z3="-1.2306"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1686"
                        y3="-0.0472"
                        z3="-0.9586"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.5284"
                        y3="-3.6932"
                        z3="1.4173"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.7654"
                        y3="-4.3923"
                        z3="-0.2022"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.0785"
                        y3="1.9479"
                        z3="-1.5462"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.4342"
                        y3="0.0883"
                        z3="0.5831"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.7161"
                        y3="-3.4751"
                        z3="-0.6319"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.3522"
                        y3="-3.3311"
                        z3="0.8510"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.9075"
                        y3="-1.3079"
                        z3="0.8398"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.6231"
                        y3="2.9448"
                        z3="0.2330"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.5105"
                        y3="5.1608"
                        z3="-0.1199"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.7995"
                        y3="4.3979"
                        z3="-1.0847"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.0859"
                        y3="4.1777"
                        z3="-1.5397"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.9942"
                        y3="3.0336"
                        z3="-0.3529"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.4672"
                        y3="-0.3657"
                        z3="-0.6673"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.5315"
                        y3="1.9641"
                        z3="-1.0421"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.0232"
                        y3="2.5936"
                        z3="-1.7020"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.4368"
                        y3="2.8577"
                        z3="0.0115"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.1944999999997</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/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-20,23-24H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/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-18013.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=000121923.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000121923</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">13 14 14 17 11 36 12 37 15 38 16 21 27 27 10 16 35 11 14 28 12 29 13 30 15 31 32 33 34 20 18 19 21 39 23 40 41 42 43 22 23 24 44 25 26 27 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4287 1.4267 1.4271 1.3681 1.4291 0.9724 1.4252 0.9718 1.4161 0.9724 1.2283 1.4094 1.3861 1.226 1.4483 1.3833 1.0164 1.5317 1.5326 1.0987 1.5304 1.097 1.5308 1.0974 1.5253 1.0985 1.1005 1.095 1.0932 1.5052 1.3871 1.3901 1.3959 1.0844 1.3996 1.0867 1.0936 1.0935 1.0937 1.3956 1.4013 1.4692 1.087 1.3406 1.5007 1.4725 1.0858 1.0958 1.0952 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">13 14 11 12 15 21 10 10 16 9 9 9 11 11 14 3 3 3 10 10 12 4 4 4 11 11 13 1 1 1 12 12 15 1 1 1 2 2 10 5 5 5 13 13 33 6 6 9 2 2 18 17 17 21 17 17 23 16 16 16 41 41 42 7 7 18 21 21 23 19 19 22 22 22 25 24 24 27 24 24 24 46 46 47 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 4 5 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">14 17 36 37 38 27 16 35 35 11 14 28 14 28 28 10 12 29 12 29 29 11 13 30 13 30 30 12 15 31 15 31 31 2 10 32 10 32 32 13 33 34 33 34 34 9 20 20 18 19 19 21 39 39 23 40 40 41 42 43 42 43 43 18 22 22 23 24 24 22 44 44 25 26 26 27 45 45 46 47 48 47 48 48 8 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">112.7541 116.5901 108.1075 107.7886 107.5698 121.5367 123.094 118.0119 118.7926 110.2039 110.4469 107.1261 111.1668 109.034 108.7543 108.5887 108.848 106.6463 111.546 111.0593 109.9949 108.0364 110.473 107.7575 110.6638 109.1678 110.6536 109.6853 107.2174 108.6782 112.2534 110.8874 107.9854 109.3725 110.4752 109.3103 108.2482 109.7199 109.6983 108.5739 107.8506 108.0006 111.5431 111.8771 108.8524 125.9702 121.8439 112.1772 119.8741 119.8178 120.3081 118.9324 121.6474 119.4091 120.0955 120.3934 119.5111 109.7325 109.6965 109.9497 109.1074 108.7917 109.5428 116.5846 121.122 122.2934 117.6313 118.6222 123.7466 120.7394 117.9305 121.3301 118.9528 119.9088 121.1383 123.0656 120.9261 116.0083 111.8944 110.8102 110.8133 107.1194 107.1228 108.9174 122.0653 116.7007 121.234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">14 14 14 13 13 13 17 17 17 14 14 36 36 36 37 37 37 38 38 38 27 27 21 21 16 16 16 35 35 35 10 10 35 35 9 9 9 14 14 14 28 28 28 9 9 9 11 11 11 28 28 28 3 3 3 10 10 10 29 29 29 4 4 4 11 11 11 30 30 30 1 1 1 12 12 12 31 31 31 6 6 6 9 9 9 2 2 19 19 2 2 18 18 17 17 39 39 17 17 40 40 7 7 18 18 21 21 24 24 21 21 23 23 22 22 26 26 22 22 22 25 25 25 24 24 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">13 13 13 14 14 14 14 14 14 17 17 11 11 11 12 12 12 15 15 15 21 21 27 27 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">12 15 31 2 10 32 1 10 32 18 19 10 12 29 11 13 30 13 33 34 18 22 8 25 11 14 28 11 14 28 6 20 6 20 3 12 29 3 12 29 3 12 29 1 2 32 1 2 32 1 2 32 4 13 30 4 13 30 4 13 30 1 15 31 1 15 31 1 15 31 5 33 34 5 33 34 5 33 34 41 42 43 41 42 43 21 39 21 39 23 40 23 40 7 22 7 22 22 44 22 44 23 24 23 24 19 44 19 44 25 26 25 26 27 45 27 45 46 47 48 46 47 48 7 8 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">63.7421 -174.1211 -57.6344 178.5964 -62.3517 58.4508 -88.7011 150.877 31.1933 60.0076 -120.0022 60.706 -60.9098 -179.5417 168.1843 -70.6368 50.3537 -60.1536 60.8563 178.3457 179.9833 0.0063 179.9813 0.0126 -148.1622 88.6194 -29.6705 35.5501 -87.6684 154.0418 -0.0007 178.9378 176.2595 -4.802 69.1053 -170.9452 -47.8542 -168.0974 -48.1479 74.9431 -48.2102 71.7393 -165.1697 175.9625 -64.3056 55.3916 53.3053 173.0371 -67.2656 -66.7479 52.9839 172.6811 -69.5524 169.3872 47.3687 170.651 49.5906 -72.4278 46.9555 -74.1049 163.8766 -175.7275 65.1906 -55.6891 -56.1219 -175.2037 63.9166 65.0211 -54.0608 -174.9405 59.0043 -59.7023 178.0976 179.524 60.8174 -61.3827 -57.9386 -176.6452 61.1548 -5.2264 114.6267 -124.8478 175.7849 -64.3619 56.1635 179.9973 1.2203 0.0071 -178.7699 179.9964 0.0398 -0.0134 -179.97 -179.9767 0.0 -1.1718 178.8049 0.0126 -179.9827 179.9697 -0.0257 179.9749 -0.019 -0.0008 -179.9946 -0.0055 179.9897 179.988 -0.0168 0.0121 -179.9929 -179.9814 0.0136 0.0074 179.9967 -179.9876 0.0018 179.9953 60.5146 -60.5176 -0.0098 -119.4905 119.4773 -0.0197 -179.9887 179.9904 0.0215</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">274</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20910 NPrTT= 107583 LenC2= 17068 LenP2D= 52183.</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= 312 RedAO= T EigKep= 3.47D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 35 out of a maximum of 274</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="138">0.00051 0.00244 0.00403 0.00455 0.00631 0.00733 0.00756 0.00955 0.01112 0.01321 0.01370 0.01487 0.01557 0.01693 0.01778 0.01823 0.02032 0.02037 0.02051 0.02095 0.02120 0.02167 0.02190 0.02201 0.02339 0.02425 0.02617 0.03229 0.03545 0.04241 0.04351 0.04683 0.04932 0.05056 0.05158 0.05355 0.05474 0.05838 0.05998 0.06071 0.06289 0.06745 0.06961 0.07165 0.07196 0.07220 0.07618 0.08234 0.08594 0.09469 0.11548 0.11751 0.13384 0.13985 0.14411 0.15099 0.15718 0.15892 0.15971 0.15993 0.16001 0.16005 0.16016 0.16049 0.16072 0.16218 0.16370 0.16501 0.16746 0.17507 0.18959 0.19596 0.20161 0.21223 0.22109 0.22379 0.22801 0.23419 0.23718 0.24084 0.24623 0.24850 0.24979 0.25004 0.25074 0.26452 0.27171 0.27277 0.28646 0.29116 0.30178 0.30552 0.31671 0.32354 0.33037 0.33659 0.33823 0.33899 0.34009 0.34162 0.34200 0.34217 0.34251 0.34325 0.34367 0.34424 0.34461 0.34559 0.34610 0.35173 0.35205 0.35296 0.35460 0.36890 0.37355 0.38242 0.40391 0.41044 0.41190 0.41933 0.42183 0.43156 0.43738 0.44818 0.45023 0.45719 0.46197 0.47056 0.47891 0.50015 0.51619 0.52601 0.53021 0.55698 0.56407 0.85899 0.91807 1.14157</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.54980376D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00126970 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="264">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000009 0.005390 0.001270</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">-7.399063e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">13 14 14 17 11 36 12 37 15 38 16 21 27 27 10 16 35 11 14 28 12 29 13 30 15 31 32 33 34 20 18 19 21 39 23 40 41 42 43 22 23 24 44 25 26 27 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4983 1.4505 1.4506 1.4127 1.4509 1.0195 1.4577 0.9954 1.4629 0.9918 1.2782 1.3944 1.4658 1.2437 1.4858 1.3766 1.0251 1.5551 1.551 1.1091 1.5467 1.1148 1.5342 1.1125 1.5285 1.1109 1.1165 1.1107 1.1003 1.523 1.4075 1.4204 1.4115 1.0919 1.4 1.0933 1.1036 1.1029 1.1029 1.4277 1.4252 1.4605 1.0942 1.3825 1.5125 1.4579 1.0934 1.1016 1.1063 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">13 14 11 12 15 21 10 10 16 9 9 9 11 11 14 3 3 3 10 10 12 4 4 4 11 11 13 1 1 1 12 12 15 1 1 1 2 2 10 5 5 5 13 13 33 6 6 9 2 2 18 17 17 21 17 17 23 16 16 16 41 41 42 7 7 18 21 21 23 19 19 22 22 22 25 24 24 27 24 24 24 46 46 47 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 4 5 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">14 17 36 37 38 27 16 35 35 11 14 28 14 28 28 10 12 29 12 29 29 11 13 30 13 30 30 12 15 31 15 31 31 2 10 32 10 32 32 13 33 34 33 34 34 9 20 20 18 19 19 21 39 39 23 40 40 41 42 43 42 43 43 18 22 22 23 24 24 22 44 44 25 26 26 27 45 45 46 47 48 47 48 48 8 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">111.0433 119.0905 106.4916 105.7804 107.9036 121.2846 129.6645 112.6995 116.9952 116.1806 106.4996 109.932 107.6338 108.3231 107.9695 114.4271 103.6544 111.1818 109.6169 108.7614 109.0065 109.3813 107.9538 110.7725 112.2633 107.0794 109.4127 107.5481 105.4997 109.0883 114.0854 110.5835 109.7941 108.4029 111.4014 110.0618 106.5431 110.0115 110.3387 111.3655 111.5223 106.2378 109.3393 109.1112 109.1793 124.4258 119.9344 115.6394 124.1501 114.5883 121.2601 118.1602 123.1357 118.6821 119.4464 118.9722 121.5804 108.9066 108.8551 113.7663 107.1018 109.0109 108.9903 115.837 121.7675 122.3946 117.3261 118.5892 124.0836 121.4011 119.1342 119.4647 119.0905 120.1299 120.7796 123.9485 121.1488 114.9027 111.1195 111.1984 111.141 108.042 108.0199 107.1518 116.7142 115.3171 127.9687</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">14 14 14 13 13 13 17 17 17 14 14 36 36 36 37 37 37 38 38 38 27 27 21 21 16 16 16 35 35 35 10 10 35 35 9 9 9 14 14 14 28 28 28 9 9 9 11 11 11 28 28 28 3 3 3 10 10 10 29 29 29 4 4 4 11 11 11 30 30 30 1 1 1 12 12 12 31 31 31 6 6 6 9 9 9 2 2 19 19 2 2 18 18 17 17 39 39 17 17 40 40 7 7 18 18 21 21 24 24 21 21 23 23 22 22 26 26 22 22 22 25 25 25 24 24 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">13 13 13 14 14 14 14 14 14 17 17 11 11 11 12 12 12 15 15 15 21 21 27 27 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">12 15 31 2 10 32 1 10 32 18 19 10 12 29 11 13 30 13 33 34 18 22 8 25 11 14 28 11 14 28 6 20 6 20 3 12 29 3 12 29 3 12 29 1 2 32 1 2 32 1 2 32 4 13 30 4 13 30 4 13 30 1 15 31 1 15 31 1 15 31 5 33 34 5 33 34 5 33 34 41 42 43 41 42 43 21 39 21 39 23 40 23 40 7 22 7 22 22 44 22 44 23 24 23 24 19 44 19 44 25 26 25 26 27 45 27 45 46 47 48 46 47 48 7 8 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">61.4927 -176.3758 -58.4819 178.3453 -64.7374 57.9838 -72.2671 167.733 48.1256 3.418 -176.1395 -61.61 179.0629 62.09 46.7795 169.2029 -71.023 -59.5921 62.8554 -178.2843 179.9218 0.2587 179.4024 -0.5527 -33.1068 -152.9539 90.3232 156.4893 36.6422 -80.0807 4.5324 -175.6821 174.5937 -5.6208 70.9793 -173.0999 -54.0081 -169.788 -53.8672 65.2246 -53.2828 62.638 -178.2703 -175.1861 -57.1431 62.2518 59.5747 177.6176 -62.9875 -57.1617 60.8813 -179.7238 -61.8853 178.3059 58.2071 175.542 55.7333 -64.3656 56.6014 -63.2073 176.6938 -178.0625 65.2988 -59.0415 -57.4259 -174.0645 61.5952 61.3087 -55.33 -179.6703 61.8725 -61.8239 178.8296 179.6921 55.9957 -63.3507 -55.546 -179.2424 61.4112 -61.4451 55.006 176.7485 118.7592 -124.7898 -3.0473 -178.2653 3.4683 1.2641 -177.0024 178.9035 -1.4536 -0.6681 178.9747 179.3118 -1.0275 -2.3429 177.3178 -0.2136 179.8676 -179.8469 0.2344 179.8301 0.1948 0.1892 -179.446 0.4442 -179.6374 -179.9425 -0.0241 -0.3212 179.6605 -179.9299 0.0517 -0.0034 -179.9328 -179.985 0.0857 179.7901 59.3977 -59.8841 -0.2285 -120.6209 120.0972 0.4298 -179.5194 -179.6369</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.5898"
                                 y3="-1.3586"
                                 z3="0.5866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.7233" y3="0.7812" z3="0.8915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.2894"
                                 y3="0.1330"
                                 z3="-0.3774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.6401"
                                 y3="-2.5959"
                                 z3="-1.0388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.8367"
                                 y3="-3.9844"
                                 z3="0.3181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="2.4809" y3="3.1268" z3="1.3747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.4087"
                                 y3="-1.5158"
                                 z3="0.2480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.3816"
                                 y3="-2.6311"
                                 z3="-0.0561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.9562"
                                 y3="1.8898"
                                 z3="-0.5389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9692"
                                 y3="0.5773"
                                 z3="0.0733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.9663"
                                 y3="-0.3336"
                                 z3="-0.6493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.8468"
                                 y3="-1.7843"
                                 z3="-0.1768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3865"
                                 y3="-2.2427"
                                 z3="-0.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.5618"
                                 y3="-0.0294"
                                 z3="0.0691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.2104"
                                 y3="-3.6447"
                                 z3="0.3706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.7120"
                                 y3="3.0518"
                                 z3="0.1707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.6049"
                                 y3="0.8162"
                                 z3="0.5654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.3477"
                                 y3="-0.3553"
                                 z3="0.5664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.2038"
                                 y3="2.0263"
                                 z3="0.2347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.7824"
                                 y3="4.2760"
                                 z3="-0.7022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.7014"
                                 y3="-0.2969"
                                 z3="0.2306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.3350"
                                 y3="0.9000"
                                 z3="-0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.5621"
                                 y3="2.0688"
                                 z3="-0.0999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.7640"
                                 y3="0.8684"
                                 z3="-0.4466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.4112"
                                 y3="-0.3054"
                                 z3="-0.4218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.4741"
                                 y3="2.1385"
                                 z3="-0.8137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.7570"
                                 y3="-1.5762"
                                 z3="-0.0678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.2939"
                                 y3="0.7092"
                                 z3="1.1146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.8318"
                                 y3="-0.2810"
                                 z3="-1.7368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.2602"
                                 y3="-1.8685"
                                 z3="0.8363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.9958"
                                 y3="-2.2453"
                                 z3="-1.2306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.1686"
                                 y3="-0.0472"
                                 z3="-0.9586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.5284"
                                 y3="-3.6932"
                                 z3="1.4173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.7654"
                                 y3="-4.3923"
                                 z3="-0.2022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.0785"
                                 y3="1.9479"
                                 z3="-1.5462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.4342"
                                 y3="0.0883"
                                 z3="0.5831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.7161"
                                 y3="-3.4751"
                                 z3="-0.6319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.3522"
                                 y3="-3.3311"
                                 z3="0.8510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.9075"
                                 y3="-1.3079"
                                 z3="0.8398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.6231"
                                 y3="2.9448"
                                 z3="0.2330">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.5105"
                                 y3="5.1608"
                                 z3="-0.1199">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.7995"
                                 y3="4.3979"
                                 z3="-1.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.0859"
                                 y3="4.1777"
                                 z3="-1.5397">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.9942"
                                 y3="3.0336"
                                 z3="-0.3529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.4672"
                                 y3="-0.3657"
                                 z3="-0.6673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.5315"
                                 y3="1.9641"
                                 z3="-1.0421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.0232"
                                 y3="2.5936"
                                 z3="-1.7020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.4368"
                                 y3="2.8577"
                                 z3="0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.1944999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-20,23-24H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-77.3618 71.0368 1.1468 84.9182 103.8962 43.5523 -15.2086 -14.8518 -22.7170 -37.0542</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11651.2857 -4583.7402 -493.3739 -811.2106 574.2536 -362.0088 -69.8191 -31.7707 -4.7967 -2627.1765 -1966.3482 -871.6505 -160.7920 -52.6182 32.9024</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.583994"
                                 y3="1.021601"
                                 z3="0.622958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.342304"
                                 y3="-0.064282"
                                 z3="0.008725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.61712"
                                 y3="-2.730557"
                                 z3="-0.208991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.580904"
                                 y3="-3.931542"
                                 z3="0.782367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.154808"
                                 y3="2.26448"
                                 z3="-1.102581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.24686"
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                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
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                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.1944999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-20,23-24H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.113230 7.794078 5.173713 8.299258 1.394426 3.585938 6.083681 5.806102 6.714694 6.720044 5.481760 4.318696 5.965928 7.322700 2.418413 1.411533 2.811044 7.725888 0.000000 5.431589 4.249508 8.990779 8.955208 6.384202 8.940147 2.465554 4.147419 6.641731 6.547199 7.659547 7.775142 6.638626 5.176553 7.134571 7.849821 2.840975 2.487980 2.463860 8.047530 1.427693 0.000000 5.335161 3.679576 8.586022 8.939264 6.815656 8.353124 3.733796 5.568158 6.021692 6.066387 7.371881 7.634795 6.705929 4.899033 7.330115 7.200455 2.435757 2.839154 1.400019 7.298050 2.436753 1.425234 0.000000 6.779604 5.709684 10.416198 10.254462 7.377183 10.340341 2.862351 3.673724 8.062232 7.992542 9.063262 9.129586 7.915166 6.597966 8.290461 9.237060 4.300062 3.799015 3.823822 9.351253 2.483332 1.460494 2.548988 0.000000 7.179854 6.476460 10.917586 10.446370 7.307021 10.990911 2.470182 2.429737 8.782273 8.611856 9.507893 9.457709 8.126799 7.134140 8.379835 9.956958 5.080158 4.226531 4.913603 10.155642 2.816200 2.451034 3.781213 1.382464 0.000000 7.949891 6.619497 11.472122 11.523545 8.716539 11.221124 4.374804 4.947175 8.925411 8.981734 10.179940 10.324042 9.187901 7.689601 9.581167 10.051183 5.263509 5.063433 4.421118 10.004120 3.871601 2.576489 3.021109 1.512483 2.517707 0.000000 6.500867 6.206013 10.236438 9.489382 6.295640 10.509247 1.465775 1.243721 8.407199 8.100041 8.794141 8.637761 7.238159 6.576888 7.431571 9.583386 4.909688 3.747399 5.155803 9.940789 2.493128 2.907496 4.330761 2.507584 1.457946 3.888330 0.000000 2.694420 2.633928 2.731172 4.129506 5.387351 3.501257 7.187832 9.451271 2.135671 1.109054 2.175470 2.773447 3.335332 2.167285 4.470411 3.121535 4.025539 4.874730 4.872902 4.376680 6.240642 6.858480 6.235136 8.315733 9.026035 9.211738 8.606062 0.000000 3.337683 4.091397 2.125324 2.671154 5.203407 3.073254 7.100128 9.081161 2.799745 2.185491 1.114848 2.181337 2.825415 2.769948 4.273713 3.209988 5.113382 5.272847 6.351519 4.574054 6.614307 7.642902 7.492408 8.992363 9.334357 10.171639 8.538058 3.092333 0.000000 2.692907 4.346985 2.539516 2.124314 4.144352 4.799120 7.709785 9.745507 4.190205 2.768953 2.154172 1.112458 2.173928 3.265221 2.787803 4.956403 5.459100 5.773502 6.597986 6.431619 7.131837 8.072115 7.800459 9.448131 9.871305 10.558792 9.148277 2.543168 3.079251 0.000000 2.137160 3.994018 4.122377 2.675305 2.698040 5.594317 5.424417 7.211241 4.480432 3.361855 2.831622 2.187772 1.110894 2.669174 2.172645 5.429542 4.493926 4.072566 5.907505 6.683852 5.274823 6.544397 6.776032 7.755224 7.837602 9.105496 6.833864 4.005553 2.643657 3.103152 0.000000 2.112194 2.111681 4.176237 4.322784 4.309577 4.518567 4.707085 6.846128 2.703953 2.203632 2.773432 3.257434 2.669070 1.116470 4.031146 3.852516 2.691372 2.736891 4.016237 4.792357 4.073731 5.076966 5.016943 6.426016 6.821907 7.612107 6.146058 3.101887 2.568286 3.938968 2.420538 0.000000 2.651160 4.881828 4.995364 3.377065 2.136778 7.096562 6.722957 8.470551 5.942521 4.474658 4.195752 2.789423 2.166627 4.022098 1.110674 7.007202 5.448085 5.326719 6.599997 8.374702 6.422979 7.452299 7.494222 8.637322 8.844280 9.829789 8.021531 4.312336 4.778950 2.545223 3.089626 4.586120 0.000000 3.377374 5.720729 5.111678 2.704508 2.061754 7.279457 6.857588 8.367761 6.415752 5.023099 4.287442 2.839156 2.155948 4.561126 1.100275 7.338743 6.215852 5.793921 7.532036 8.739341 6.850627 8.085783 8.351247 9.200435 9.188241 10.537347 8.137777 5.204754 4.506703 3.163276 2.502648 4.729892 1.801985 0.000000 3.884382 2.258436 4.192067 5.819844 6.664535 3.231129 6.553744 8.794316 1.025091 2.105682 3.442995 4.601824 4.753246 2.498043 6.135533 2.055934 3.322990 4.315701 3.880415 2.545189 5.486610 5.878982 5.158384 7.282435 8.093646 8.053868 7.856173 2.597466 3.619553 4.853110 4.892603 2.760035 6.306152 6.899254 0.000000 4.791593 5.079421 1.019453 3.686653 6.987408 1.630192 9.086729 11.206982 2.871869 2.706420 1.996058 3.253496 4.523882 4.134073 5.805246 2.516672 6.395884 6.978867 7.362860 3.943055 8.362852 9.160857 8.679365 10.588433 11.147707 11.583927 10.532326 3.010086 2.382841 3.480671 4.769593 4.388708 5.916032 6.037860 3.890362 0.000000 4.405717 6.008819 2.258122 0.995361 5.296043 4.660710 8.883845 10.734502 5.018502 3.962349 2.481372 1.976059 3.261893 4.656517 3.942991 5.291321 7.090119 7.183143 8.354899 6.788314 8.531041 9.639451 9.522840 10.978046 11.234922 12.205212 10.320255 4.222178 2.752137 2.420382 3.524029 4.828897 4.174838 3.655673 5.919193 3.137467 0.000000 2.457322 4.285546 6.293166 4.826873 0.991798 7.829256 4.460812 6.092505 6.148322 4.927721 5.065740 4.070034 2.638357 3.745569 2.003942 7.405307 4.206063 3.589601 5.353374 8.536230 4.383419 5.511459 5.896778 6.531453 6.564824 7.824330 5.676843 5.068676 5.305428 4.273746 2.957207 3.985091 2.408365 2.882227 6.194130 7.029238 5.751137 0.000000 2.617061 2.809654 6.225925 5.663149 3.530653 6.786629 2.560979 4.731180 4.778691 4.184404 4.786945 4.676054 3.405814 2.650814 4.066013 6.026372 2.203041 1.091880 3.470313 6.777044 2.159640 3.459817 3.929842 4.642582 4.817775 6.003751 4.026411 4.754913 4.651048 5.223135 3.117474 2.287488 4.681048 4.888549 4.508792 6.587395 6.421467 2.927470 0.000000 4.694781 2.559101 7.203396 8.099658 6.897603 6.815678 5.296618 7.422960 4.541210 4.722463 6.216499 6.685327 6.150071 4.007456 6.978065 5.661828 2.171967 3.442135 1.093322 5.766992 3.904016 3.462026 2.181424 4.725949 5.904837 5.082311 6.232219 4.668936 6.550367 6.672503 6.447942 4.471367 6.952365 8.023136 3.645803 7.206212 8.507629 6.028406 4.363541 0.000000 6.876248 5.487255 5.125294 7.615902 9.643047 2.748506 9.643824 11.795953 3.163749 4.521547 5.253699 6.727251 7.419604 5.567571 8.859340 2.151048 6.514176 7.520960 6.766033 1.103640 8.594066 8.823530 7.951944 10.132674 11.015588 10.688855 10.872463 4.771755 5.350358 6.887857 7.532099 5.714074 8.958698 9.439105 3.266335 4.261120 7.294543 9.296514 7.691658 6.237106 0.000000 6.791297 5.567389 5.154884 7.317342 9.362475 2.706895 9.068546 11.076757 3.199086 4.586778 5.064985 6.595799 7.155076 5.414911 8.672247 2.149868 6.438650 7.173939 6.885857 1.102944 8.198844 8.586478 7.955762 9.834224 10.549086 10.529410 10.270117 5.210551 4.784810 7.035170 7.004977 5.209764 8.988733 9.156518 3.371032 4.285341 7.054888 9.096595 7.215682 6.614606 1.774943 0.000000 6.054903 4.351629 5.411696 7.465883 8.774565 3.356520 8.063362 10.160830 2.574316 4.048099 5.042227 6.446272 6.774770 4.631522 8.228722 2.211323 5.126376 6.068468 5.331564 1.102889 7.019582 7.204786 6.406600 8.462854 9.324954 9.034152 9.223358 4.519118 4.983236 6.751705 6.757721 4.608377 8.448274 8.901330 2.213037 4.727369 7.371231 8.336425 6.341249 4.943458 1.796491 1.795694 0.000000 6.319323 4.539614 9.432310 9.934666 7.830099 9.054052 4.636531 6.237649 6.749776 6.905412 8.283106 8.596237 7.727504 5.850421 8.335996 7.859280 3.424985 3.933332 2.156183 7.806693 3.433899 2.182411 1.094247 2.793779 4.161402 2.670529 4.996575 6.991808 8.443423 8.696183 7.840827 6.021149 8.430245 9.375955 5.824144 9.474839 10.484898 6.889345 5.023952 2.505449 8.367017 8.491152 6.849454 0.000000 8.250170 7.561230 12.003531 11.481234 8.224696 12.054092 3.441688 2.683574 9.853680 9.703986 10.589639 10.521309 9.167399 8.226052 9.360019 11.010254 6.160107 5.317894 5.914738 11.159392 3.908559 3.458149 4.699685 2.161158 1.093428 2.746231 2.159565 10.116592 10.394818 10.938467 8.855906 7.895975 9.827893 10.139584 9.149521 12.230986 12.284421 7.508990 5.878174 6.864686 12.016620 11.526511 10.303348 4.911054 0.000000 8.875681 7.656297 12.470434 12.405919 9.419270 12.239319 4.885299 4.946090 9.957832 10.000000 11.150797 11.251867 10.055816 8.668212 10.379325 11.075585 6.278237 5.942782 5.504888 11.013202 4.651379 3.497177 4.106610 2.168330 2.621748 1.101554 4.079677 10.258023 11.098839 11.516618 9.921988 8.533225 10.663325 11.300433 9.097711 12.595702 13.119451 8.557794 6.810366 6.183730 11.718976 11.494082 10.037682 3.761157 2.384382 0.000000 8.181937 6.590774 11.419995 11.710521 9.253419 10.921800 4.884737 5.621276 8.676898 8.914635 10.175010 10.482477 9.451384 7.728347 10.002211 9.707993 5.305822 5.286743 4.332150 9.502897 4.228305 2.886565 2.996541 2.172911 3.253732 1.106282 4.540589 9.174170 10.138757 10.735966 9.347989 7.622342 10.260931 10.967473 7.750250 11.434501 12.327101 8.363944 6.278439 4.862466 10.153777 9.997903 8.483939 2.457103 3.519844 1.786654 0.000000 7.927248 6.602025 11.506928 11.596411 8.718731 11.353075 4.879994 5.619749 9.022443 9.005388 10.260990 10.340834 9.238406 7.757424 9.550214 10.189401 5.309447 5.282639 4.337978 10.192264 4.226418 2.888988 3.001596 2.172208 3.250145 1.106304 4.537424 9.102140 10.371730 10.459812 9.287394 7.837419 9.675562 10.551512 8.148331 11.654964 12.271233 7.780145 6.260484 4.868038 10.802086 10.815419 9.234635 2.463580 3.515212 1.786422 1.780344 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2806661 0.0956608 0.0772947</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= 296 296 296 296 296 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20910 NPrTT= 107583 LenC2= 16741 LenP2D= 50890.</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= 312 RedAO= T EigKep= 4.11D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48.</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">-1352.79917720331</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.29764060652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.501536596781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.00201291169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.704372305164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.26220940041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260196488722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.33083674888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068627348472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35006021468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019223465796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35132802897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001267814293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35183350670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000505477732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35186744494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033938237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35187508220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007637256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35179895638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076125811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35179884602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35179955763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000711618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35179972320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35179980256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35179980491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35179980497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35179980518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.35179980512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000063</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">-1353.35179981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.349030830332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.309178898619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.035415341702e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1207758244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315046 IEndB=      315046 NGot=  2818572288 MDV=  1626146037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1626146037 LenY=  1626048252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.23144518e-01 1.76595427e+00 -1.03945411e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 8 8 8 8 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017081339 -0.006798940 0.028964781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027139583 0.006682327 0.008690968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020530263 0.012168124 -0.020981590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011056001 0.000090435 -0.023897417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020598359 -0.024618252 -0.012307274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004252060 -0.006160985 0.048842409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027313468 -0.004429952 0.007455719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006681431 -0.038831216 0.004395315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002944165 -0.004999291 -0.000310993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005052876 0.003959016 0.000058641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652824 -0.007381278 0.010539647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010173083 0.006480493 -0.004097224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017087593 -0.012739867 -0.003674634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003696102 0.010265746 -0.001134564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003786030 0.007893314 0.004577589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007000985 0.008718591 -0.035398066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011772180 -0.008057926 -0.003075742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010905184 -0.018005896 0.001120383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005828269 0.022372310 -0.003556246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001958895 0.007358507 -0.003533462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001397573 -0.017982137 0.002873097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022045572 0.008503121 -0.007023264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009050412 0.009282906 0.001975213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016509610 0.027825332 -0.000239170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006392407 -0.024444922 0.002239282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002456021 -0.000341752 -0.000452003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026397754 0.033366175 -0.011501493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002952635 -0.001151255 0.007253108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923588 -0.001991535 -0.005648893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003835144 0.004173470 0.014509522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001134067 -0.001265352 -0.010778707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004413047 -0.000982238 -0.010572019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012217260 0.003853844 0.009298943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000926483 -0.003462012 -0.005815790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003587966 0.001329467 -0.003616854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005666232 0.000892153 0.016215507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005560913 -0.016101664 0.002428666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010969264 0.009616537 0.007576146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002800227 -0.003483784 0.001101340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004955739 0.002673204 0.001606240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000462856 0.002759724 0.002204080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005817751 0.002903147 -0.004809898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003082519 0.001990858 -0.008453314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004360385 0.002797112 -0.001500206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004373005 -0.003727360 -0.000456862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003892813 -0.002684902 -0.000532650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003653849 0.005315506 -0.004143552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001722391 0.006371095 0.003585289</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048842409</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011915972</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">-1353.41124776842</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41128187721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034108788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41124861774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033259466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41123948621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009131526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41124954513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010058922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41124978444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41124987038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41124988017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41124988034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41124988039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41124988037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1353.41124988</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">1.347267170288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.196816116443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.980225330171e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1207758244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315046 IEndB=      315046 NGot=  2818572288 MDV=  1626146037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1626146037 LenY=  1626048252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="312">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="312">-18.837996 -18.828998 -18.804143 -18.767308 -18.763922 -18.763329 -18.757315 -18.750477 -14.062952 -10.045022 -10.038116 -10.037627 -10.005554 -10.003271 -9.979661 -9.972942 -9.971488 -9.965686 -9.965396 -9.948920 -9.946722 -9.944438 -9.937318 -9.936878 -9.934622 -9.926847 -9.923919 -1.030303 -1.020625 -0.980590 -0.970044 -0.954208 -0.944442 -0.924420 -0.916898 -0.881043 -0.818262 -0.781187 -0.749744 -0.730972 -0.714844 -0.703671 -0.691646 -0.678721 -0.649273 -0.622319 -0.608015 -0.586520 -0.582017 -0.565982 -0.554459 -0.545470 -0.533041 -0.504715 -0.500580 -0.494725 -0.486871 -0.478388 -0.474013 -0.460531 -0.449907 -0.437248 -0.428954 -0.427362 -0.426226 -0.421576 -0.417453 -0.404566 -0.399430 -0.398146 -0.396936 -0.383385 -0.383166 -0.380488 -0.375438 -0.374561 -0.373365 -0.369782 -0.365194 -0.359998 -0.350284 -0.342189 -0.338703 -0.327577 -0.316511 -0.311304 -0.310086 -0.302178 -0.297044 -0.274767 -0.271568 -0.257055 -0.251575 -0.242167 -0.237034 -0.236542 -0.225561 -0.223764 -0.220525 -0.219663 -0.109486 -0.066467 -0.055146 -0.049339 0.003804 0.012691 0.021576 0.041501 0.046183 0.052943 0.064023 0.065600 0.071338 0.079735 0.085935 0.086851 0.094925 0.098841 0.100669 0.105888 0.115603 0.119082 0.124449 0.126974 0.128755 0.132119 0.133406 0.138914 0.141568 0.144176 0.144829 0.146318 0.153388 0.155712 0.162322 0.169880 0.174838 0.178161 0.183745 0.189351 0.195920 0.201748 0.206539 0.217359 0.218113 0.223852 0.227949 0.231915 0.235504 0.242460 0.247921 0.251734 0.254640 0.258063 0.266771 0.270283 0.280920 0.286210 0.287274 0.301514 0.306303 0.308623 0.314419 0.316859 0.322991 0.326191 0.332614 0.338082 0.340734 0.343042 0.352346 0.356435 0.361010 0.361189 0.365198 0.368861 0.382862 0.385246 0.388617 0.391626 0.395029 0.398636 0.402080 0.407197 0.421072 0.428041 0.434599 0.442021 0.449913 0.454455 0.464019 0.471048 0.478212 0.486663 0.493096 0.506833 0.514894 0.522503 0.534271 0.542637 0.555527 0.570235 0.574675 0.585209 0.592142 0.602289 0.609349 0.623760 0.634746 0.647316 0.656938 0.676968 0.694229 0.704248 0.712763 0.722490 0.737046 0.748836 0.751589 0.769365 0.787111 0.793349 0.805908 0.808513 0.816439 0.820085 0.828432 0.835562 0.838274 0.855648 0.857281 0.860414 0.872897 0.892749 0.894550 0.910540 0.915101 0.940089 0.945373 0.949203 0.967504 0.969713 0.984686 0.989540 0.996102 1.014362 1.024717 1.039345 1.041318 1.045495 1.049896 1.059566 1.073321 1.084646 1.088785 1.099717 1.118840 1.123106 1.148848 1.150691 1.161480 1.170046 1.179399 1.198799 1.210071 1.234286 1.240204 1.246504 1.265217 1.285208 1.307569 1.314632 1.350289 1.384349 1.441396 1.502502 1.550413 1.630032 1.657199 1.679525 1.718358 1.732940 1.767249 1.792415 1.837256 22.242317 22.358088 22.419678 22.437473 22.485875 22.504285 22.542379 22.550668 22.558477 22.588344 22.597825 22.600848 22.624549 22.647318 22.662014 22.702897 22.709991 22.763521 31.463394 41.492026 41.497277 41.513503 41.519687 41.531452 41.548317 41.555867 41.580227</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">29.115293 29.114778 29.116684 29.117340 29.117875 29.116724 29.118787 29.117314 22.045324 15.959488 15.959289 15.956955 15.956747 15.954106 15.956755 15.958553 15.957347 15.957471 15.955567 15.952416 15.958137 15.954394 15.952336 15.953938 15.953282 15.955077 15.955426 2.418978 2.505109 2.433355 2.502728 2.733989 2.453991 2.568308 2.628106 2.099881 1.619123 1.595801 1.740406 1.782666 1.729607 1.761897 1.583269 1.492380 1.728829 1.750257 1.787375 1.705267 1.722184 1.550527 1.447667 1.531271 1.795602 1.482538 1.336159 1.467126 1.518592 1.485386 1.550565 1.544700 1.707817 1.704588 1.399216 1.255768 1.257029 1.440772 1.328980 1.350272 1.218715 1.528317 1.651191 1.276531 1.520849 1.467836 2.066141 1.896462 1.712616 1.568375 1.477879 1.649610 1.537366 1.536184 1.759593 1.981203 2.110889 1.721210 1.945578 2.182790 2.168561 1.840889 1.859927 2.138350 2.002832 1.694329 2.455362 2.417473 2.257959 2.289569 1.997050 2.016465 1.766067 1.583907 2.100638 1.799877 2.081929 2.239952 1.977601 1.733666 2.168756 1.689085 1.517594 1.578458 1.797698 1.538865 1.449770 1.757871 1.934161 1.609566 1.769785 1.417580 1.497826 1.797637 1.460179 1.307867 1.513822 1.415353 1.520763 1.778732 1.467412 1.002854 1.263586 1.766406 1.593028 1.759201 1.793752 1.909095 1.934580 1.961265 2.114679 1.694698 1.598038 1.762764 1.987633 1.592916 1.604443 1.637608 1.597815 1.674435 2.018969 1.596157 1.583992 1.393413 2.145171 1.988339 1.653663 1.372581 1.602904 1.741316 1.672948 1.830901 1.549120 1.423657 1.602271 1.828111 1.681640 1.742754 2.127877 1.489414 1.850940 1.799798 2.017524 1.628317 2.096634 1.796918 2.408999 2.085788 2.234237 1.891239 2.020021 1.683893 1.874936 1.786962 2.492819 2.020229 1.818471 1.958536 1.949646 2.020033 1.901732 2.267761 2.325090 2.510706 2.547767 2.305621 2.112092 2.159817 2.641028 2.125507 2.285080 2.447525 2.362602 2.290225 2.553488 2.487424 2.369729 3.318290 2.434244 2.197269 2.254393 2.410878 2.412268 2.306420 2.380484 2.493167 2.263275 2.236104 2.546681 2.505060 2.442694 2.674561 2.522655 2.621274 2.454560 2.748496 2.677705 2.736151 2.740940 2.809161 2.803913 2.860053 2.732482 2.758888 2.899432 2.839712 2.847709 2.779118 3.004750 2.854211 2.851420 2.788512 2.876740 2.909494 2.785734 2.868857 2.833699 2.994568 2.743609 2.893910 2.724450 2.540378 2.930115 2.775992 2.896194 2.801960 2.882498 2.935617 2.939813 2.899184 2.884256 2.816412 2.874447 2.808586 2.890163 2.925925 2.800572 2.902583 2.952117 3.003136 3.065627 3.066035 2.926092 2.849132 3.370419 2.980190 3.052563 3.448359 3.447070 5.092106 5.156421 4.697834 5.298258 5.349202 4.836755 5.153052 5.392395 57.408813 57.408005 57.410886 57.406172 57.404381 57.410466 57.402693 57.409063 57.403804 57.385983 57.392450 57.389552 57.376847 57.403390 57.392802 57.399952 57.393951 57.383339 80.072749 105.850365 105.845976 105.846193 105.844234 105.847066 105.840829 105.844356 105.843737</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.347267170288D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25498.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T21:39:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.255778 -0.231228 -0.374115 -0.397876 -0.410858 -0.227008 -0.222280 -0.196067 -0.361494 -0.120596 -0.226645 -0.194794 -0.054092 -0.026079 -0.400881 0.241189 0.378090 -0.522390 -0.421874 -0.812213 0.234207 0.240019 -0.359921 0.417117 -0.518783 -0.814443 0.113726 0.289320 0.267753 0.225305 0.247956 0.189770 0.209835 0.215934 0.309464 0.333308 0.345667 0.360006 0.286626 0.267220 0.263341 0.247328 0.221992 0.253399 0.264055 0.244372 0.239341 0.243074</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.76333 -18.75732 -18.75048 -14.06295 -10.04502 -10.03812 -10.03763 -10.00555 -10.00327 -9.97966 -9.97294 -9.97149 -9.96569 -9.96540 -9.94892 -9.94672 -9.94444 -9.93732 -9.93688 -9.93462 -9.92685 -9.92392 -1.03030 -1.02062 -0.98059 -0.97004 -0.95421 -0.94444 -0.92442 -0.91690 -0.88104 -0.81826 -0.78119 -0.74974 -0.73097 -0.71484 -0.70367 -0.69165 -0.67872 -0.64927 -0.62232 -0.60801 -0.58652 -0.58202 -0.56598 -0.55446 -0.54547 -0.53304 -0.50471 -0.50058 -0.49472 -0.48687 -0.47839 -0.47401 -0.46053 -0.44991 -0.43725 -0.42895 -0.42736 -0.42623 -0.42158 -0.41745 -0.40457 -0.39943 -0.39815 -0.39694 -0.38339 -0.38317 -0.38049 -0.37544 -0.37456 -0.37337 -0.36978 -0.36519 -0.36000 -0.35028 -0.34219 -0.33870 -0.32758 -0.31651 -0.31130 -0.31009 -0.30218 -0.29704 -0.27477 -0.27157 -0.25705 -0.25157 -0.24217 -0.23703 -0.23654 -0.22556 -0.22376 -0.22052 -0.21966</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.10949 -0.06647 -0.05515 -0.04934 0.00380 0.01269 0.02158 0.04150 0.04618 0.05294 0.06402 0.06560 0.07134 0.07974 0.08594 0.08685 0.09492 0.09884 0.10067 0.10589 0.11560 0.11908 0.12445 0.12697 0.12876 0.13212 0.13341 0.13891 0.14157 0.14418 0.14483 0.14632 0.15339 0.15571 0.16232 0.16988 0.17484 0.17816 0.18375 0.18935 0.19592 0.20175 0.20654 0.21736 0.21811 0.22385 0.22795 0.23192 0.23550 0.24246 0.24792 0.25173 0.25464 0.25806 0.26677 0.27028 0.28092 0.28621 0.28727 0.30151 0.30630 0.30862 0.31442 0.31686 0.32299 0.32619 0.33261 0.33808 0.34073 0.34304 0.35235 0.35644 0.36101 0.36119 0.36520 0.36886 0.38286 0.38525 0.38862 0.39163 0.39503 0.39864 0.40208 0.40720 0.42107 0.42804 0.43460 0.44202 0.44991 0.45446 0.46402 0.47105 0.47821 0.48666 0.49310 0.50683 0.51489 0.52250 0.53427 0.54264 0.55553 0.57023 0.57468 0.58521 0.59214 0.60229 0.60935 0.62376 0.63475 0.64732 0.65694 0.67697 0.69423 0.70425 0.71276 0.72249 0.73705 0.74884 0.75159 0.76936 0.78711 0.79335 0.80591 0.80851 0.81644 0.82009 0.82843 0.83556 0.83827 0.85565 0.85728 0.86041 0.87290 0.89275 0.89455 0.91054 0.91510 0.94009 0.94537 0.94920 0.96750 0.96971 0.98469 0.98954 0.99610 1.01436 1.02472 1.03935 1.04132 1.04549 1.04990 1.05957 1.07332 1.08465 1.08879 1.09972 1.11884 1.12311 1.14885 1.15069 1.16148 1.17005 1.17940 1.19880 1.21007 1.23429 1.24020 1.24650 1.26522 1.28521 1.30757 1.31463 1.35029 1.38435 1.44140 1.50250 1.55041 1.63003 1.65720 1.67953 1.71836 1.73294 1.76725 1.79242 1.83726 22.24232 22.35809 22.41968 22.43747 22.48588 22.50428 22.54238 22.55067 22.55848 22.58834 22.59782 22.60085 22.62455 22.64732 22.66201 22.70290 22.70999 22.76352 31.46339 41.49203 41.49728 41.51350 41.51969 41.53145 41.54832 41.55587 41.58023</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="312">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        z3="-1.5100136"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.74913974"
                        y3="-0.20917997"
                        z3="-0.56749882"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.60515656"
                        y3="0.81454268"
                        z3="-0.06002015"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.99619508"
                        y3="1.86907553"
                        z3="0.68053248"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.03925902"
                        y3="0.7185272"
                        z3="-0.31920212"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.52000947"
                        y3="-0.35194055"
                        z3="-1.05008102"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.97888901"
                        y3="1.77968002"
                        z3="0.20867695"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.67812769"
                        y3="-1.41238906"
                        z3="-1.59071972"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.11098505"
                        y3="0.79312781"
                        z3="1.32984783"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.80687505"
                        y3="-0.48129578"
                        z3="-1.40037335"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.94333485"
                        y3="-1.60629496"
                        z3="1.46276168"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.04796366"
                        y3="-2.38193545"
                        z3="-0.8686553"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.29669051"
                        y3="-0.08641725"
                        z3="-1.02736183"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.19500214"
                        y3="-3.35718281"
                        z3="2.05932384"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.5946282"
                        y3="-4.33409717"
                        z3="0.59881516"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.02695467"
                        y3="2.47991385"
                        z3="-0.32135178"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.5479425"
                        y3="0.82937916"
                        z3="-0.43665756"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.51483119"
                        y3="-2.30184395"
                        z3="-0.24160391"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.0065269"
                        y3="-3.19660689"
                        z3="1.09614806"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.76205305"
                        y3="-1.03885456"
                        z3="-0.73233988"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.14318963"
                        y3="2.71221968"
                        z3="1.46417238"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.19667736"
                        y3="4.83660185"
                        z3="-0.95952622"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.89470336"
                        y3="4.15720962"
                        z3="-2.57125261"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.53249334"
                        y3="4.33621186"
                        z3="-1.41502599"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.62026508"
                        y3="2.66888002"
                        z3="1.09068553"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.58702903"
                        y3="-0.4565668"
                        z3="-1.26480617"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.0211389"
                        y3="1.56360114"
                        z3="-0.07495358"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.71635176"
                        y3="2.77899465"
                        z3="-0.1866761"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.9304632"
                        y3="1.84234009"
                        z3="1.31214263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.1944999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-20,23-24H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121923</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21NO8)]</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="1.37405"
                        y3="-1.18976"
                        z3="0.77208"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.58399"
                        y3="1.0216"
                        z3="0.62296"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.3423"
                        y3="-0.06428"
                        z3="0.00873"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.61712"
                        y3="-2.73056"
                        z3="-0.20899"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.5809"
                        y3="-3.93154"
                        z3="0.78237"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.15481"
                        y3="2.26448"
                        z3="-1.10258"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.24686"
                        y3="-1.28552"
                        z3="-1.30111"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.02746"
                        y3="-2.39974"
                        z3="-2.2615"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.92126"
                        y3="1.99046"
                        z3="-0.42842"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.93333"
                        y3="0.6649"
                        z3="0.24265"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.95835"
                        y3="-0.37027"
                        z3="-0.30146"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.72548"
                        y3="-1.73909"
                        z3="0.37996"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28459"
                        y3="-2.23684"
                        z3="0.2070"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5154"
                        y3="0.06427"
                        z3="0.05706"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.96875"
                        y3="-3.51499"
                        z3="0.98345"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.9578"
                        y3="2.69912"
                        z3="-0.99267"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.79707"
                        y3="0.86972"
                        z3="0.36744"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.35374"
                        y3="-0.20245"
                        z3="-0.35481"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.61311"
                        y3="1.90602"
                        z3="0.89446"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.60262"
                        y3="4.08688"
                        z3="-1.51001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.74914"
                        y3="-0.20918"
                        z3="-0.5675"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.60516"
                        y3="0.81454"
                        z3="-0.06002"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.9962"
                        y3="1.86908"
                        z3="0.68053"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.03926"
                        y3="0.71853"
                        z3="-0.3192"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.52001"
                        y3="-0.35194"
                        z3="-1.05008"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.97889"
                        y3="1.77968"
                        z3="0.20868"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.67813"
                        y3="-1.41239"
                        z3="-1.59072"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.11098"
                        y3="0.79313"
                        z3="1.32985"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.80688"
                        y3="-0.4813"
                        z3="-1.40037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.94334"
                        y3="-1.6063"
                        z3="1.46276"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.04796"
                        y3="-2.38194"
                        z3="-0.86866"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.29669"
                        y3="-0.08642"
                        z3="-1.02736"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.1950"
                        y3="-3.35718"
                        z3="2.05932"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.59463"
                        y3="-4.3341"
                        z3="0.59882"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.02696"
                        y3="2.47991"
                        z3="-0.32135"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.54794"
                        y3="0.82938"
                        z3="-0.43666"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.51483"
                        y3="-2.30184"
                        z3="-0.2416"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.00653"
                        y3="-3.19661"
                        z3="1.09615"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.76205"
                        y3="-1.03886"
                        z3="-0.73234"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.14319"
                        y3="2.71222"
                        z3="1.46417"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.19668"
                        y3="4.8366"
                        z3="-0.95953"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.8947"
                        y3="4.15721"
                        z3="-2.57125"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.53249"
                        y3="4.33621"
                        z3="-1.41503"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.62027"
                        y3="2.66888"
                        z3="1.09069"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.58703"
                        y3="-0.45657"
                        z3="-1.26481"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.02114"
                        y3="1.5636"
                        z3="-0.07495"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.71635"
                        y3="2.7790"
                        z3="-0.18668"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.93046"
                        y3="1.84234"
                        z3="1.31214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.1944999999997</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/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-20,23-24H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/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-21306.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=000121923-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000121923</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000139 0.000042 0.043390 0.012671</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">-3.780608e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2515.9123544218</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">732</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="1.374052"
                                 y3="-1.189765"
                                 z3="0.772084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.583994"
                                 y3="1.021601"
                                 z3="0.622958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.342304"
                                 y3="-0.064282"
                                 z3="0.008725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.61712"
                                 y3="-2.730557"
                                 z3="-0.208991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.580904"
                                 y3="-3.931542"
                                 z3="0.782367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.154808"
                                 y3="2.26448"
                                 z3="-1.102581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.24686"
                                 y3="-1.285523"
                                 z3="-1.30111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.027462"
                                 y3="-2.399738"
                                 z3="-2.261503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.921259"
                                 y3="1.990457"
                                 z3="-0.428418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.93333"
                                 y3="0.664898"
                                 z3="0.242651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.958347"
                                 y3="-0.370268"
                                 z3="-0.301458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.725481"
                                 y3="-1.739086"
                                 z3="0.379955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.284588"
                                 y3="-2.236844"
                                 z3="0.207004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.515399"
                                 y3="0.06427"
                                 z3="0.057057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.968749"
                                 y3="-3.51499"
                                 z3="0.983451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.957795"
                                 y3="2.699117"
                                 z3="-0.992672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.797066"
                                 y3="0.869718"
                                 z3="0.367439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.353739"
                                 y3="-0.202448"
                                 z3="-0.354805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.61311"
                                 y3="1.906022"
                                 z3="0.89446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.602622"
                                 y3="4.08688"
                                 z3="-1.510014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.74914"
                                 y3="-0.20918"
                                 z3="-0.567499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.605157"
                                 y3="0.814543"
                                 z3="-0.06002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.996195"
                                 y3="1.869076"
                                 z3="0.680532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.039259"
                                 y3="0.718527"
                                 z3="-0.319202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.520009"
                                 y3="-0.351941"
                                 z3="-1.050081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.978889"
                                 y3="1.77968"
                                 z3="0.208677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.678128"
                                 y3="-1.412389"
                                 z3="-1.59072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.110985"
                                 y3="0.793128"
                                 z3="1.329848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.806875"
                                 y3="-0.481296"
                                 z3="-1.400373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.943335"
                                 y3="-1.606295"
                                 z3="1.462762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.047964"
                                 y3="-2.381935"
                                 z3="-0.868655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.296691"
                                 y3="-0.086417"
                                 z3="-1.027362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.195002"
                                 y3="-3.357183"
                                 z3="2.059324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.594628"
                                 y3="-4.334097"
                                 z3="0.598815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.026955"
                                 y3="2.479914"
                                 z3="-0.321352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.547942"
                                 y3="0.829379"
                                 z3="-0.436658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.514831"
                                 y3="-2.301844"
                                 z3="-0.241604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.006527"
                                 y3="-3.196607"
                                 z3="1.096148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.762053"
                                 y3="-1.038855"
                                 z3="-0.73234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.14319"
                                 y3="2.71222"
                                 z3="1.464172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.196677"
                                 y3="4.836602"
                                 z3="-0.959526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.894703"
                                 y3="4.15721"
                                 z3="-2.571253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.532493"
                                 y3="4.336212"
                                 z3="-1.415026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.620265"
                                 y3="2.66888"
                                 z3="1.090686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.587029"
                                 y3="-0.456567"
                                 z3="-1.264806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.021139"
                                 y3="1.563601"
                                 z3="-0.074954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.716352"
                                 y3="2.778995"
                                 z3="-0.186676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.930463"
                                 y3="1.84234"
                                 z3="1.312143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.1944999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-20,23-24H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 2.352992 0.000000 4.194813 4.919140 0.000000 3.722101 5.571080 2.771699 0.000000 2.854213 4.955708 6.182649 4.326222 0.000000 5.453466 5.041287 2.587139 5.102745 7.928702 0.000000 5.065583 4.868296 8.773872 8.069884 5.098438 9.123046 0.000000 7.186520 7.177333 10.869238 9.866114 6.562419 11.259514 2.309626 0.000000 3.734818 2.739869 3.205387 5.021162 6.481769 2.349112 7.038418 9.263702 0.000000 2.480206 2.406502 2.527762 3.816837 5.191576 3.050127 6.661988 8.890275 1.485795 0.000000 2.915930 3.765382 1.450923 2.452243 5.026377 3.002535 7.331576 9.418348 2.581607 1.555083 0.000000 2.446372 4.189198 2.357307 1.457701 3.854499 4.502158 7.186462 9.166666 3.899966 2.534856 1.546678 0.000000 1.498254 3.698987 3.756191 2.420229 2.470948 5.496826 5.811741 7.719206 4.321942 2.973591 2.558146 1.534225 0.000000 1.450464 1.450601 3.829369 4.183600 4.167238 4.408059 5.132803 7.365873 2.433583 1.551041 2.507060 2.870683 2.430897 0.000000 2.409359 4.756907 4.923246 3.008508 1.462896 6.921328 6.114926 7.792335 5.762864 4.353236 3.936847 2.569854 1.528490 3.724894 0.000000 4.991342 4.099616 3.249005 5.525416 7.649823 1.278213 8.238904 10.408799 1.376586 2.591061 3.146252 4.651421 5.348136 3.742946 6.817367 0.000000 3.019762 1.412687 6.220361 6.527454 5.012291 6.287378 3.664780 5.957930 3.964263 3.738098 4.959732 5.221058 4.378705 2.468315 5.220619 5.273074 0.000000 3.112156 2.491812 6.707327 6.485658 4.352258 7.000435 2.377489 4.686131 4.805191 4.414545 5.315004 5.357201 4.206164 2.910794 4.878810 6.085914 1.407502 0.000000 4.303720 2.383942 7.283159 7.844185 6.237260 7.065506 4.204239 6.336992 4.724155 4.757663 6.136192 6.484758 5.729571 3.725703 6.498077 5.935086 1.420424 2.464464 0.000000 6.165831 4.801835 4.750285 7.014222 8.870224 2.428256 8.707569 10.822167 2.455422 3.902531 4.631772 6.126088 6.683925 4.795165 8.165497 1.523049 5.764739 6.655701 6.143411 0.000000 4.444856 3.747238 8.113230 7.794078 5.173713 8.299259 1.394426 3.585937 6.083681 5.806102 6.714694 6.720045 5.481760 4.318696 5.965928 7.322700 2.418413 1.411534 2.811044 7.725888 0.000000 5.431590 4.249508 8.990780 8.955209 6.384203 8.940148 2.465554 4.147419 6.641731 6.547199 7.659547 7.775143 6.638626 5.176554 7.134572 7.849822 2.840975 2.487981 2.463861 8.047531 1.427694 0.000000 5.335162 3.679576 8.586021 8.939264 6.815657 8.353124 3.733796 5.568158 6.021691 6.066387 7.371880 7.634796 6.705928 4.899033 7.330116 7.200455 2.435757 2.839154 1.400019 7.298050 2.436753 1.425234 0.000000 6.779605 5.709684 10.416198 10.254462 7.377183 10.340341 2.862351 3.673724 8.062232 7.992542 9.063261 9.129586 7.915166 6.597967 8.290461 9.237060 4.300062 3.799016 3.823822 9.351254 2.483332 1.460494 2.548988 0.000000 7.179855 6.476460 10.917585 10.446369 7.307020 10.990911 2.470182 2.429736 8.782272 8.611856 9.507892 9.457709 8.126799 7.134140 8.379835 9.956958 5.080158 4.226531 4.913603 10.155642 2.816200 2.451033 3.781213 1.382464 0.000000 7.949891 6.619497 11.472122 11.523545 8.716540 11.221125 4.374804 4.947175 8.925410 8.981734 10.179940 10.324042 9.187901 7.689602 9.581167 10.051184 5.263509 5.063433 4.421118 10.004120 3.871601 2.576488 3.021109 1.512484 2.517707 0.000000 6.500868 6.206014 10.236439 9.489382 6.295641 10.509247 1.465775 1.243721 8.407199 8.100041 8.794141 8.637762 7.238159 6.576889 7.431572 9.583387 4.909689 3.747400 5.155803 9.940789 2.493128 2.907496 4.330762 2.507584 1.457945 3.888330 0.000000 2.694420 2.633928 2.731172 4.129507 5.387351 3.501257 7.187832 9.451271 2.135671 1.109054 2.175470 2.773447 3.335332 2.167285 4.470411 3.121535 4.025538 4.874730 4.872902 4.376680 6.240642 6.858481 6.235136 8.315733 9.026035 9.211738 8.606062 0.000000 3.337683 4.091397 2.125324 2.671154 5.203407 3.073254 7.100128 9.081160 2.799746 2.185491 1.114848 2.181336 2.825415 2.769947 4.273713 3.209988 5.113382 5.272846 6.351518 4.574054 6.614307 7.642903 7.492408 8.992363 9.334356 10.171639 8.538058 3.092333 0.000000 2.692907 4.346985 2.539516 2.124314 4.144352 4.799120 7.709785 9.745507 4.190206 2.768953 2.154173 1.112459 2.173928 3.265221 2.787803 4.956404 5.459100 5.773502 6.597986 6.431619 7.131838 8.072116 7.800459 9.448131 9.871305 10.558792 9.148277 2.543168 3.079251 0.000000 2.137160 3.994017 4.122376 2.675305 2.698040 5.594316 5.424417 7.211241 4.480431 3.361854 2.831621 2.187772 1.110894 2.669173 2.172645 5.429542 4.493926 4.072565 5.907505 6.683851 5.274824 6.544398 6.776032 7.755224 7.837602 9.105496 6.833865 4.005553 2.643657 3.103152 0.000000 2.112195 2.111681 4.176236 4.322783 4.309577 4.518566 4.707085 6.846128 2.703953 2.203632 2.773431 3.257434 2.669070 1.116470 4.031147 3.852516 2.691372 2.736892 4.016236 4.792356 4.073732 5.076967 5.016944 6.426016 6.821907 7.612107 6.146059 3.101887 2.568285 3.938968 2.420538 0.000000 2.651159 4.881828 4.995364 3.377065 2.136778 7.096562 6.722957 8.470551 5.942522 4.474658 4.195752 2.789424 2.166627 4.022098 1.110674 7.007203 5.448086 5.326719 6.599996 8.374702 6.422979 7.452299 7.494223 8.637322 8.844279 9.829789 8.021531 4.312336 4.778950 2.545224 3.089626 4.586121 0.000000 3.377373 5.720728 5.111678 2.704508 2.061753 7.279457 6.857587 8.367761 6.415752 5.023099 4.287442 2.839157 2.155948 4.561126 1.100275 7.338743 6.215852 5.793921 7.532035 8.739340 6.850627 8.085783 8.351247 9.200435 9.188240 10.537346 8.137777 5.204755 4.506703 3.163277 2.502648 4.729892 1.801985 0.000000 3.884383 2.258436 4.192067 5.819844 6.664535 3.231129 6.553744 8.794316 1.025091 2.105682 3.442994 4.601824 4.753245 2.498043 6.135534 2.055934 3.322989 4.315701 3.880415 2.545188 5.486611 5.878983 5.158384 7.282436 8.093647 8.053868 7.856173 2.597466 3.619553 4.853110 4.892602 2.760034 6.306153 6.899254 0.000000 4.791592 5.079421 1.019452 3.686652 6.987407 1.630191 9.086728 11.206981 2.871869 2.706420 1.996057 3.253496 4.523881 4.134072 5.805245 2.516672 6.395883 6.978866 7.362860 3.943054 8.362852 9.160857 8.679364 10.588433 11.147706 11.583927 10.532326 3.010086 2.382841 3.480671 4.769592 4.388707 5.916032 6.037860 3.890361 0.000000 4.405716 6.008819 2.258122 0.995361 5.296043 4.660709 8.883844 10.734501 5.018502 3.962349 2.481373 1.976058 3.261893 4.656517 3.942991 5.291321 7.090119 7.183142 8.354898 6.788314 8.531041 9.639451 9.522839 10.978045 11.234921 12.205212 10.320255 4.222178 2.752136 2.420383 3.524028 4.828896 4.174838 3.655673 5.919193 3.137467 0.000000 2.457322 4.285546 6.293166 4.826873 0.991798 7.829257 4.460812 6.092504 6.148322 4.927721 5.065740 4.070035 2.638357 3.745569 2.003942 7.405308 4.206063 3.589601 5.353374 8.536230 4.383420 5.511460 5.896778 6.531453 6.564823 7.824330 5.676843 5.068677 5.305428 4.273746 2.957207 3.985091 2.408365 2.882227 6.194130 7.029238 5.751137 0.000000 2.617061 2.809654 6.225925 5.663149 3.530653 6.786630 2.560978 4.731179 4.778691 4.184404 4.786945 4.676054 3.405814 2.650815 4.066013 6.026373 2.203041 1.091880 3.470314 6.777044 2.159641 3.459818 3.929842 4.642582 4.817775 6.003751 4.026411 4.754914 4.651048 5.223135 3.117474 2.287488 4.681048 4.888548 4.508793 6.587394 6.421467 2.927470 0.000000 4.694782 2.559101 7.203397 8.099658 6.897603 6.815678 5.296618 7.422960 4.541210 4.722463 6.216499 6.685328 6.150071 4.007456 6.978066 5.661829 2.171967 3.442136 1.093321 5.766993 3.904016 3.462026 2.181424 4.725948 5.904837 5.082311 6.232219 4.668936 6.550367 6.672504 6.447942 4.471368 6.952365 8.023136 3.645803 7.206212 8.507629 6.028406 4.363541 0.000000 6.876248 5.487255 5.125294 7.615902 9.643047 2.748507 9.643824 11.795953 3.163749 4.521547 5.253699 6.727251 7.419603 5.567571 8.859340 2.151048 6.514175 7.520959 6.766032 1.103640 8.594066 8.823530 7.951944 10.132673 11.015587 10.688855 10.872463 4.771755 5.350358 6.887858 7.532098 5.714074 8.958698 9.439105 3.266334 4.261120 7.294543 9.296514 7.691659 6.237106 0.000000 6.791298 5.567389 5.154884 7.317343 9.362475 2.706897 9.068546 11.076757 3.199086 4.586778 5.064985 6.595800 7.155076 5.414911 8.672247 2.149868 6.438650 7.173939 6.885856 1.102944 8.198844 8.586479 7.955761 9.834223 10.549086 10.529410 10.270117 5.210552 4.784811 7.035171 7.004977 5.209764 8.988733 9.156518 3.371032 4.285342 7.054889 9.096596 7.215682 6.614606 1.774944 0.000000 6.054904 4.351629 5.411696 7.465883 8.774565 3.356521 8.063362 10.160830 2.574316 4.048100 5.042226 6.446272 6.774770 4.631522 8.228722 2.211323 5.126375 6.068468 5.331564 1.102889 7.019582 7.204786 6.406599 8.462854 9.324953 9.034151 9.223358 4.519118 4.983237 6.751706 6.757721 4.608377 8.448274 8.901330 2.213037 4.727369 7.371231 8.336425 6.341249 4.943458 1.796491 1.795694 0.000000 6.319324 4.539614 9.432309 9.934666 7.830099 9.054052 4.636531 6.237649 6.749776 6.905412 8.283106 8.596237 7.727504 5.850421 8.335996 7.859280 3.424985 3.933333 2.156184 7.806693 3.433899 2.182411 1.094247 2.793780 4.161402 2.670529 4.996576 6.991807 8.443423 8.696183 7.840827 6.021150 8.430245 9.375954 5.824144 9.474838 10.484897 6.889345 5.023952 2.505448 8.367017 8.491152 6.849454 0.000000 8.250170 7.561230 12.003531 11.481234 8.224696 12.054093 3.441688 2.683574 9.853680 9.703986 10.589638 10.521310 9.167399 8.226052 9.360019 11.010255 6.160108 5.317895 5.914738 11.159392 3.908558 3.458148 4.699686 2.161158 1.093428 2.746231 2.159564 10.116592 10.394817 10.938467 8.855907 7.895976 9.827893 10.139583 9.149522 12.230986 12.284421 7.508990 5.878174 6.864686 12.016620 11.526511 10.303348 4.911054 0.000000 8.875682 7.656298 12.470434 12.405919 9.419270 12.239319 4.885299 4.946089 9.957832 10.000000 11.150797 11.251868 10.055816 8.668212 10.379325 11.075586 6.278238 5.942783 5.504888 11.013203 4.651379 3.497177 4.106610 2.168330 2.621748 1.101554 4.079677 10.258023 11.098839 11.516618 9.921988 8.533225 10.663326 11.300433 9.097711 12.595702 13.119450 8.557794 6.810366 6.183730 11.718976 11.494082 10.037681 3.761157 2.384382 0.000000 8.181938 6.590774 11.419995 11.710521 9.253420 10.921801 4.884738 5.621277 8.676898 8.914636 10.175010 10.482478 9.451384 7.728348 10.002211 9.707993 5.305823 5.286744 4.332151 9.502898 4.228305 2.886565 2.996541 2.172912 3.253733 1.106282 4.540589 9.174170 10.138758 10.735966 9.347989 7.622343 10.260932 10.967473 7.750251 11.434501 12.327101 8.363944 6.278440 4.862465 10.153777 9.997903 8.483938 2.457104 3.519844 1.786654 0.000000 7.927248 6.602025 11.506928 11.596411 8.718731 11.353076 4.879994 5.619749 9.022443 9.005388 10.260990 10.340834 9.238406 7.757424 9.550213 10.189401 5.309447 5.282639 4.337978 10.192264 4.226417 2.888987 3.001596 2.172208 3.250145 1.106304 4.537424 9.102139 10.371730 10.459811 9.287393 7.837419 9.675562 10.551511 8.148332 11.654964 12.271232 7.780145 6.260484 4.868037 10.802085 10.815418 9.234634 2.463580 3.515212 1.786423 1.780344 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H21NO8</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="1.16132"
                                 y3="1.244728"
                                 z3="-0.825652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.418825"
                                 y3="-0.986537"
                                 z3="-0.907672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.119704"
                                 y3="0.135445"
                                 z3="0.009296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.322403"
                                 y3="2.756472"
                                 z3="0.429825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.303928"
                                 y3="3.959958"
                                 z3="-0.628323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.941359"
                                 y3="-2.28664"
                                 z3="0.900917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.543756"
                                 y3="1.061914"
                                 z3="1.042226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.38937"
                                 y3="2.049813"
                                 z3="2.018003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.732261"
                                 y3="-1.998363"
                                 z3="0.155862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.740855"
                                 y3="-0.618143"
                                 z3="-0.394143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.716988"
                                 y3="0.384613"
                                 z3="0.284036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.480334"
                                 y3="1.803914"
                                 z3="-0.283229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.021938"
                                 y3="2.255173"
                                 z3="-0.130596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.302401"
                                 y3="-0.065117"
                                 z3="-0.218817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.708579"
                                 y3="3.591013"
                                 z3="-0.804107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.760779"
                                 y3="-2.733667"
                                 z3="0.70035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.975008"
                                 y3="-0.885878"
                                 z3="-0.700831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.587095"
                                 y3="0.106025"
                                 z3="0.088181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.743106"
                                 y3="-1.887098"
                                 z3="-1.352897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.417446"
                                 y3="-4.168977"
                                 z3="1.076758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.989975"
                                 y3="0.065683"
                                 z3="0.238935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.799123"
                                 y3="-0.925558"
                                 z3="-0.394333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.13446"
                                 y3="-1.897215"
                                 z3="-1.197699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.244753"
                                 y3="-0.881925"
                                 z3="-0.191126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.781328"
                                 y3="0.109041"
                                 z3="0.609674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.135661"
                                 y3="-1.910294"
                                 z3="-0.85169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.988575"
                                 y3="1.133604"
                                 z3="1.278565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.967148"
                                 y3="-0.645067"
                                 z3="-1.479531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.516766"
                                 y3="0.393885"
                                 z3="1.380718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.746703"
                                 y3="1.772864"
                                 z3="-1.362881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.736828"
                                 y3="2.298734"
                                 z3="0.942204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.034683"
                                 y3="-0.016407"
                                 z3="0.863984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.983644"
                                 y3="3.534601"
                                 z3="-1.878701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.297928"
                                 y3="4.384859"
                                 z3="-0.321321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.855226"
                                 y3="-2.494153"
                                 z3="-0.033385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.327731"
                                 y3="-0.790144"
                                 z3="0.382515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.227946"
                                 y3="2.344679"
                                 z3="0.463919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.252015"
                                 y3="3.244368"
                                 z3="-1.031462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.032014"
                                 y3="0.917046"
                                 z3="0.563924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.230457"
                                 y3="-2.629531"
                                 z3="-1.970421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.051923"
                                 y3="-4.854397"
                                 z3="0.48883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.666182"
                                 y3="-4.328022"
                                 z3="2.139453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.358539"
                                 y3="-4.430264"
                                 z3="0.913022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.721389"
                                 y3="-2.669522"
                                 z3="-1.704092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.858641"
                                 y3="0.172596"
                                 z3="0.78558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.193801"
                                 y3="-1.741417"
                                 z3="-0.596266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.866167"
                                 y3="-2.935477"
                                 z3="-0.535094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.039329"
                                 y3="-1.873065"
                                 z3="-1.953163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.1944999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-20,23-24H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2806661 0.0956608 0.0772947</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= 20910 NPrTT= 107583 LenC2= 16741 LenP2D= 50890.</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= 312 RedAO= T EigKep= 4.11D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 295 296 297 297 297 MxSgAt= 48 MxSgA2= 48.</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">-1352.89777961567</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.62538999567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.272389619995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.17078188751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.545391891839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.09148919146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079292696051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.34891654065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257427349188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.40505469218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056138151531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.40946877353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004414081348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41103969219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001570918663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41113228783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092595641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41114260783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010319995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41121008749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067479661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41120935700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000730491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41121052709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001170089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41121058273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41121065705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41121066714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41121066755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41121066760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1353.41121066758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1353.41121067</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.347267242685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.196816047033e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.980225239259e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1207758760.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315562 IEndB=      315562 NGot=  2818572288 MDV=  1626145521</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1626145521 LenY=  1626047736</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 2818571492 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1207457477.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 6.54D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.90D+02 1.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 8.56D-01 6.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 4.32D-04 1.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 7.24D-08 2.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 9.50D-12 2.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.61D-15 4.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 697 with 147 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 243.86 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">331.065 -11.277 238.885 -13.270 32.446 161.620</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">563.090 -57.195 435.054 -58.022 127.064 324.598</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">PT4883.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T21:49:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.83800 -18.82900 -18.80413 -18.76731 -18.76392 -18.76333 -18.75731 -18.75047 -14.06294 -10.04502 -10.03811 -10.03763 -10.00557 -10.00328 -9.97966 -9.97293 -9.97148 -9.96568 -9.96541 -9.94893 -9.94672 -9.94444 -9.93733 -9.93688 -9.93463 -9.92685 -9.92392 -1.03030 -1.02063 -0.98059 -0.97004 -0.95421 -0.94444 -0.92442 -0.91689 -0.88104 -0.81826 -0.78119 -0.74975 -0.73097 -0.71485 -0.70367 -0.69165 -0.67872 -0.64927 -0.62232 -0.60802 -0.58652 -0.58202 -0.56598 -0.55446 -0.54547 -0.53304 -0.50472 -0.50058 -0.49472 -0.48687 -0.47839 -0.47402 -0.46053 -0.44990 -0.43724 -0.42896 -0.42736 -0.42623 -0.42158 -0.41746 -0.40457 -0.39943 -0.39815 -0.39694 -0.38338 -0.38317 -0.38049 -0.37544 -0.37456 -0.37336 -0.36978 -0.36519 -0.36000 -0.35029 -0.34219 -0.33871 -0.32758 -0.31651 -0.31131 -0.31009 -0.30218 -0.29704 -0.27477 -0.27157 -0.25705 -0.25157 -0.24217 -0.23704 -0.23654 -0.22556 -0.22376 -0.22053 -0.21966</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.10949 -0.06647 -0.05514 -0.04935 0.00381 0.01269 0.02157 0.04150 0.04618 0.05295 0.06402 0.06560 0.07134 0.07973 0.08594 0.08685 0.09492 0.09885 0.10067 0.10588 0.11561 0.11908 0.12445 0.12697 0.12876 0.13212 0.13340 0.13891 0.14156 0.14416 0.14482 0.14631 0.15339 0.15571 0.16233 0.16988 0.17485 0.17816 0.18374 0.18934 0.19590 0.20174 0.20655 0.21734 0.21808 0.22385 0.22793 0.23190 0.23550 0.24243 0.24789 0.25173 0.25463 0.25806 0.26676 0.27022 0.28090 0.28623 0.28728 0.30150 0.30631 0.30862 0.31443 0.31687 0.32302 0.32620 0.33261 0.33807 0.34072 0.34303 0.35234 0.35645 0.36102 0.36119 0.36520 0.36885 0.38286 0.38523 0.38861 0.39163 0.39504 0.39863 0.40208 0.40721 0.42106 0.42805 0.43458 0.44202 0.44992 0.45444 0.46402 0.47105 0.47824 0.48667 0.49309 0.50683 0.51487 0.52249 0.53428 0.54263 0.55552 0.57024 0.57468 0.58522 0.59216 0.60228 0.60935 0.62373 0.63476 0.64731 0.65694 0.67696 0.69422 0.70426 0.71275 0.72247 0.73705 0.74884 0.75158 0.76937 0.78712 0.79335 0.80591 0.80850 0.81643 0.82009 0.82842 0.83556 0.83827 0.85564 0.85728 0.86041 0.87289 0.89275 0.89455 0.91053 0.91511 0.94008 0.94537 0.94919 0.96751 0.96966 0.98468 0.98954 0.99610 1.01436 1.02471 1.03934 1.04131 1.04549 1.04989 1.05955 1.07333 1.08464 1.08878 1.09972 1.11883 1.12307 1.14884 1.15070 1.16149 1.17002 1.17940 1.19879 1.21008 1.23430 1.24021 1.24649 1.26521 1.28521 1.30756 1.31464 1.35030 1.38438 1.44140 1.50252 1.55041 1.63004 1.65720 1.67954 1.71836 1.73294 1.76726 1.79242 1.83727 22.24231 22.35809 22.41968 22.43747 22.48587 22.50428 22.54238 22.55066 22.55847 22.58834 22.59782 22.60085 22.62455 22.64731 22.66201 22.70289 22.70998 22.76351 31.46340 41.49203 41.49728 41.51350 41.51970 41.53145 41.54831 41.55587 41.58023</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.259071 -0.293406 -0.473014 -0.458379 -0.431068 -0.324349 -0.248152 -0.191353 -0.418958 -0.081403 -0.181608 -0.089290 -0.043729 -0.070971 -0.380141 0.295152 0.403591 -0.479256 -0.442769 -0.767043 0.201801 0.234169 -0.359419 0.406325 -0.478843 -0.809124 0.127880 0.286047 0.213173 0.220431 0.240410 0.213656 0.194376 0.255889 0.333857 0.382417 0.371355 0.353869 0.312667 0.258023 0.261313 0.263479 0.219022 0.250169 0.256228 0.243868 0.239833 0.242343</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O O O N 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="27">-0.259071 -0.293406 -0.090597 -0.087023 -0.077199 -0.324349 -0.248152 -0.191353 -0.085101 0.204645 0.031565 0.131141 0.196681 0.142685 0.070124 0.295152 0.403591 -0.166589 -0.184746 -0.023229 0.201801 0.234169 -0.109250 0.406325 -0.222614 -0.083080 0.127880</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.45928899e-01 -3.82595935e+00 -1.21301591e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.31064995e+02 -1.12767138e+01 2.38885458e+02 -1.32702148e+01 3.24459792e+01 1.61620456e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.5288 -2.0871 -0.0006 0.0004 0.0005 3.8100 19.1291 22.4727 31.9246</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">18.8293 22.3517 31.9127 41.5370 57.8077 73.1750 81.4295 86.8881 93.9148 97.3754 126.7473 138.0963 147.4971 168.3039 180.6051 185.1461 207.6897 216.6571 249.6858 255.8152 278.6000 287.2596 292.4546 301.8657 315.6621 335.2818 366.0600 401.8078 407.0053 419.1669 436.6428 446.6193 453.2704 458.6627 490.3116 509.6386 517.7535 542.8416 546.4966 555.7253 574.9007 587.6931 596.4497 608.9151 622.5806 666.4963 668.9850 682.5393 702.5786 708.6680 744.5420 766.4917 785.6873 819.7957 838.7751 869.0767 874.6857 876.0764 896.2252 947.5305 955.2936 959.9367 977.1818 982.5832 994.8729 1002.0735 1005.8432 1025.4688 1028.4544 1045.8441 1047.0807 1052.3360 1055.1183 1063.9832 1074.4684 1090.5100 1112.5109 1115.7819 1122.9578 1136.4513 1167.0546 1181.9371 1194.9037 1228.5051 1230.4239 1244.2078 1250.7747 1269.3189 1274.5723 1285.2359 1291.1628 1304.7305 1325.2668 1332.2491 1345.3596 1350.9976 1364.1665 1378.7459 1381.5591 1388.8588 1393.4392 1401.0466 1402.1387 1427.2012 1435.9642 1449.1159 1460.0550 1467.5719 1469.6185 1470.2121 1494.6314 1502.4046 1557.7973 1611.4243 1612.7311 1618.3967 1693.7377 2912.6496 2931.9930 2960.2526 2967.6757 2981.8647 2988.2104 3002.1787 3002.8791 3057.4226 3058.6958 3102.1486 3104.1482 3108.8679 3111.6999 3153.3768 3172.7974 3177.0540 3188.0132 3501.3891 3504.9704 3551.2572</array>
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</module>
