<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211446</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.00176"
                        y3="1.30773"
                        z3="1.27664"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.22203"
                        y3="-0.49546"
                        z3="-1.80713"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.22256"
                        y3="-0.49163"
                        z3="-1.80855"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.64162"
                        y3="-1.21034"
                        z3="-0.20719"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.64418"
                        y3="-1.2068"
                        z3="-0.21055"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.00282"
                        y3="-2.11633"
                        z3="2.02952"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00085"
                        y3="-0.54615"
                        z3="-0.35264"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25644"
                        y3="-1.17151"
                        z3="0.21396"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.25941"
                        y3="-1.16978"
                        z3="0.2130"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.23484"
                        y3="-1.84498"
                        z3="1.40009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.23963"
                        y3="-1.84319"
                        z3="1.39922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.00019"
                        y3="0.9285"
                        z3="-0.0788"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.49472"
                        y3="-0.97817"
                        z3="-0.54498"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.49679"
                        y3="-0.97505"
                        z3="-0.54701"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.41533"
                        y3="-2.37959"
                        z3="2.13153"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42146"
                        y3="-2.37557"
                        z3="2.1301"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.00288"
                        y3="2.04295"
                        z3="-0.87861"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.00263"
                        y3="3.18964"
                        z3="-0.00239"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.00018"
                        y3="2.70792"
                        z3="1.27903"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.35898"
                        y3="-0.16338"
                        z3="-2.66635"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.35846"
                        y3="-0.1586"
                        z3="-2.6688"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.90072"
                        y3="1.19635"
                        z3="-2.27674"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.90042"
                        y3="1.20092"
                        z3="-2.27876"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.00053"
                        y3="-0.68466"
                        z3="-1.47775"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.00346"
                        y3="-2.55393"
                        z3="2.94855"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.55392"
                        y3="-1.89098"
                        z3="3.10717"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.36712"
                        y3="-3.4652"
                        z3="2.28997"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.36261"
                        y3="-2.19237"
                        z3="1.57182"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.56361"
                        y3="-1.88106"
                        z3="3.10231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.36737"
                        y3="-2.19294"
                        z3="1.56658"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.37226"
                        y3="-3.46006"
                        z3="2.29543"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.00478"
                        y3="2.07752"
                        z3="-1.94997"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.00436"
                        y3="4.21171"
                        z3="-0.32466"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.00146"
                        y3="3.12342"
                        z3="2.25943"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.87534"
                        y3="-0.17399"
                        z3="-3.6598"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.11467"
                        y3="-0.96475"
                        z3="-2.58438"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.11439"
                        y3="-0.9599"
                        z3="-2.58835"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.87367"
                        y3="-0.1685"
                        z3="-3.6617"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.42303"
                        y3="1.15278"
                        z3="-1.30943"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.60777"
                        y3="1.57876"
                        z3="-3.02047"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.09103"
                        y3="1.93147"
                        z3="-2.16767"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.09074"
                        y3="1.93585"
                        z3="-2.1683"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.60662"
                        y3="1.58398"
                        z3="-3.02295"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.42376"
                        y3="1.15669"
                        z3="-1.31204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C17H21NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</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/C17H21NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44OOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/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-17918.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=000211446.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211446</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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="44">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 12 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">12 19 13 20 14 21 13 14 10 11 25 8 9 12 24 10 13 11 14 15 16 17 26 27 28 29 30 31 18 32 19 33 34 22 35 36 23 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4075 1.4002 1.3785 1.4633 1.3785 1.4633 1.2179 1.2179 1.4148 1.4148 1.0179 1.5142 1.5142 1.4999 1.1336 1.3642 1.4652 1.3642 1.4652 1.4881 1.4881 1.3718 1.0999 1.0982 1.1161 1.1 1.1161 1.0981 1.4431 1.0719 1.369 1.0717 1.0648 1.5146 1.105 1.1045 1.5146 1.1045 1.105 1.1002 1.0951 1.099 1.099 1.0951 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">12 13 14 10 10 11 8 8 8 9 9 12 7 7 10 7 7 11 6 6 8 6 6 9 1 1 7 2 2 4 3 3 5 10 10 10 26 26 27 11 11 11 29 29 30 12 12 18 17 17 19 1 1 18 2 2 2 22 22 35 3 3 3 23 23 37 20 20 20 39 39 40 21 21 21 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">19 20 21 11 25 25 9 12 24 12 24 24 10 13 13 11 14 14 8 15 15 9 16 16 7 17 17 4 8 8 5 9 9 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 18 34 34 22 35 36 35 36 36 23 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">105.7284 117.6055 117.6055 121.9733 118.9921 118.9924 112.3497 109.7036 108.704 109.713 108.7033 107.5383 121.0706 116.9635 121.932 121.0696 116.965 121.9318 119.6943 113.9783 126.3128 119.6944 113.9793 126.3122 116.1504 110.0353 133.8142 120.4606 110.688 128.8319 120.4596 110.6894 128.8313 112.1088 113.0316 111.5027 108.4638 105.27 105.9879 112.0804 111.5043 113.0599 105.2579 108.4643 105.9973 106.9495 127.5139 125.5365 106.7823 125.115 128.1028 110.5045 113.0651 136.4305 109.3045 100.6996 108.8665 113.3557 112.8011 111.052 109.308 108.865 100.6984 112.8007 113.355 111.0524 111.1256 111.6976 111.2532 107.7235 106.7978 108.0282 111.2531 111.6973 111.125 108.0273 106.7994 107.7239</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">19 19 12 12 20 20 13 13 13 21 21 14 14 14 11 11 25 25 10 10 25 25 9 9 12 12 24 24 8 8 12 12 24 24 8 8 9 9 24 24 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 6 6 6 8 8 8 6 6 6 9 9 9 1 1 7 7 12 12 32 32 17 17 33 33 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">12 12 19 19 13 13 20 20 20 14 14 21 21 21 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">7 17 18 34 4 8 22 35 36 5 9 23 37 38 8 15 8 15 9 16 9 16 10 13 10 13 10 13 11 14 11 14 11 14 1 17 1 17 1 17 6 15 6 15 2 4 2 4 6 16 6 16 3 5 3 5 26 27 28 26 27 28 29 30 31 29 30 31 18 32 18 32 19 33 19 33 1 34 1 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-179.9939 -0.0006 0.0005 -179.9986 5.3995 -176.0704 80.0088 -160.4089 -43.6078 -5.3866 176.0909 -79.9954 43.622 160.4223 -7.1549 171.5455 175.2302 -6.0694 7.1492 -171.5698 -175.2359 6.045 21.4069 -160.6724 -100.9117 77.009 141.7542 -40.3251 -21.4125 160.6576 100.9008 -77.029 -141.7602 40.3099 62.0178 -117.9735 -61.8563 118.1524 -179.9214 0.0873 -8.2576 173.2161 173.9262 -4.6002 13.2489 -168.3777 -168.8496 9.5237 8.2688 -173.1837 -173.9053 4.6422 -13.1858 168.4491 168.9035 -9.4616 65.4177 -57.549 -176.8347 -115.9833 121.0499 1.7643 -65.8231 176.4622 57.1438 115.5578 -2.1569 -121.4753 0.0006 179.9985 179.9922 -0.0098 -0.0003 -179.9999 -179.9982 0.0021 -0.0001 179.9987 179.9995 -0.0017 -71.7609 167.9087 47.1015 176.7984 56.468 -64.3392 49.4993 -70.8311 168.3617 -47.1095 -167.9155 71.7543 -168.37 70.8241 -49.5062 64.3314 -56.4745 -176.8047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">231</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 83167 LenC2= 14522 LenP2D= 45507.</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= 272 RedAO= T EigKep= 7.48D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 36 out of a maximum of 231</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="126">0.00062 0.00365 0.00533 0.00573 0.00732 0.00768 0.00855 0.00919 0.01081 0.01231 0.01245 0.01300 0.01406 0.01498 0.01523 0.01634 0.01804 0.01872 0.01948 0.01977 0.02040 0.02094 0.02326 0.02850 0.04895 0.05089 0.05122 0.05380 0.05511 0.05603 0.05673 0.05705 0.05756 0.05778 0.05829 0.06466 0.06503 0.06574 0.06748 0.07113 0.07242 0.07426 0.11581 0.11682 0.13731 0.13769 0.14141 0.15639 0.15677 0.15787 0.15879 0.15918 0.15988 0.15997 0.16000 0.16000 0.16000 0.16001 0.16013 0.16033 0.16200 0.16339 0.16755 0.20013 0.21782 0.22084 0.22178 0.23553 0.24311 0.24483 0.24840 0.24971 0.24992 0.25004 0.25025 0.25841 0.26247 0.28619 0.29146 0.30193 0.30371 0.30888 0.31091 0.31587 0.31945 0.32229 0.32789 0.33138 0.33175 0.33186 0.33203 0.33278 0.33620 0.33630 0.33663 0.33673 0.33786 0.33788 0.33879 0.34215 0.34228 0.34278 0.34822 0.35514 0.35985 0.36570 0.37011 0.37224 0.37418 0.37724 0.37843 0.39061 0.41318 0.42081 0.42681 0.44243 0.44771 0.45121 0.48022 0.49388 0.51473 0.52461 0.56911 0.69245 0.88694 0.96327</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.49479827D-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">0.00038397 0.00000010</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">2.68013 2.65799 2.66712 2.81514 2.66692 2.81505 2.39227 2.39224 2.64481 2.64493 1.92861 2.90356 2.90299 2.86028 2.07851 2.61721 2.77457 2.61705 2.77456 2.85807 2.85802 2.61737 2.09051 2.08556 2.08119 2.09052 2.08130 2.08547 2.73896 2.05560 2.61555 2.05705 2.05314 2.89558 2.08328 2.08704 2.89556 2.08705 2.08327 2.08372 2.09056 2.08595 2.08594 2.09055 2.08375 1.86437 2.02491 2.02514 2.17088 2.05179 2.05171 1.93535 1.93505 1.90524 1.93604 1.90558 1.84399 2.09436 2.08774 2.09873 2.09441 2.08778 2.09857 2.06767 2.00699 2.20785 2.06784 2.00699 2.20769 2.04090 1.90112 2.34116 2.12175 1.93916 2.22219 2.12198 1.93895 2.22218 1.93684 1.93702 1.93706 1.89940 1.90824 1.84259 1.93691 1.93697 1.93708 1.90804 1.89957 1.84256 1.87822 2.18405 2.22091 1.86367 2.21715 2.20237 1.91739 2.02050 2.34529 1.93418 1.80985 1.89803 1.95460 1.93874 1.92383 1.93381 1.89812 1.80988 1.93895 1.95454 1.92390 1.93001 1.91685 1.93446 1.89026 1.89931 1.89195 1.93415 1.91698 1.93003 1.89209 1.89935 1.89026 -3.13886 0.00016 -0.00031 -3.14102 0.03182 -3.12239 1.48955 -2.69345 -0.64630 -0.03312 3.12085 -1.49023 0.64572 2.69299 -0.19930 2.90544 3.08833 -0.09012 0.19965 -2.90543 -3.08797 0.09014 0.49839 -2.71679 -1.66034 1.40767 2.59847 -0.61671 -0.49806 2.71815 1.66010 -1.40687 -2.59794 0.61827 1.09525 -2.04295 -1.06309 2.08190 -3.12597 0.01901 -0.18225 3.00090 3.03340 -0.06664 0.11257 -3.04254 -3.10279 0.02528 0.18165 -3.00111 -3.03503 0.06540 -0.11303 3.04181 3.10336 -0.02498 0.14741 -1.96693 2.27302 -3.03448 1.13435 -0.90888 -0.14290 -2.26824 1.97177 3.03862 0.91328 -1.12990 0.00005 -3.14067 3.13844 -0.00228 -0.00023 3.14128 3.14046 -0.00122 0.00033 3.14081 -3.14117 -0.00070 -1.14924 3.04875 0.95867 3.12224 1.03705 -1.05303 0.96273 -1.12246 3.07063 -0.95779 -3.04792 1.14998 -3.06977 1.12328 -0.96200 1.05370 -1.03644 -3.12172</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="221">0.00001 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00006 -0.00005 0.00004 0.00005 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00009 -0.00004 0.00011 -0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00002 -0.00003 -0.00001 0.00008 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00006 -0.00009 0.00006 0.00008 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00008 -0.00001 -0.00007 0.00008 -0.00003 -0.00004 0.00006 0.00002 -0.00008 0.00005 0.00000 -0.00006 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00016 0.00000 -0.00012 -0.00009 0.00015 -0.00011 0.00017 -0.00010 -0.00006 0.00021 -0.00013 -0.00011 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00002 -0.00003 -0.00006 0.00000 0.00002 0.00003 0.00004 0.00000 -0.00007 -0.00003 -0.00039 -0.00059 0.00058 0.00033 -0.00014 -0.00016 -0.00025 -0.00025 -0.00023 0.00017 0.00010 0.00025 0.00021 0.00024 0.00017 -0.00002 -0.00023 -0.00042 -0.00018 -0.00006 0.00022 0.00033 -0.00023 -0.00010 -0.00023 -0.00010 -0.00023 -0.00009 0.00022 0.00011 0.00021 0.00010 0.00023 0.00012 -0.00018 0.00008 -0.00014 0.00012 -0.00017 0.00009 0.00005 0.00026 -0.00009 0.00012 0.00009 0.00006 0.00023 0.00020 -0.00003 -0.00015 0.00008 -0.00004 0.00004 -0.00003 -0.00007 -0.00014 -0.00054 -0.00053 -0.00032 -0.00074 -0.00073 -0.00052 0.00057 0.00025 0.00049 0.00070 0.00037 0.00061 0.00038 0.00023 0.00014 -0.00001 -0.00003 -0.00014 0.00013 0.00001 -0.00035 -0.00003 -0.00023 0.00009 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00003 0.00001 0.00003 0.00000 -0.00001</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">0.000049 0.000011 0.001742 0.000384</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.720594e-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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 12 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">12 19 13 20 14 21 13 14 10 11 25 8 9 12 24 10 13 11 14 15 16 17 26 27 28 29 30 31 18 32 19 33 34 22 35 36 23 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4183 1.4065 1.4114 1.4897 1.4113 1.4897 1.2659 1.2659 1.3996 1.3996 1.0206 1.5365 1.5362 1.5136 1.0999 1.385 1.4682 1.3849 1.4682 1.5124 1.5124 1.3851 1.1063 1.1036 1.1013 1.1063 1.1014 1.1036 1.4494 1.0878 1.3841 1.0885 1.0865 1.5323 1.1024 1.1044 1.5323 1.1044 1.1024 1.1027 1.1063 1.1038 1.1038 1.1063 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">12 13 14 10 10 11 8 8 8 9 9 12 7 7 10 7 7 11 6 6 8 6 6 9 1 1 7 2 2 4 3 3 5 10 10 10 26 26 27 11 11 11 29 29 30 12 12 18 17 17 19 1 1 18 2 2 2 22 22 35 3 3 3 23 23 37 20 20 20 39 39 40 21 21 21 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">19 20 21 11 25 25 9 12 24 12 24 24 10 13 13 11 14 14 8 15 15 9 16 16 7 17 17 4 8 8 5 9 9 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 18 34 34 22 35 36 35 36 36 23 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">106.8204 116.0191 116.0321 124.382 117.559 117.5546 110.8874 110.8701 109.1623 110.9271 109.1818 105.6531 119.9979 119.6185 120.2484 120.0009 119.6208 120.2393 118.4688 114.9922 126.5004 118.4785 114.9921 126.4915 116.9349 108.9264 134.1385 121.5675 111.1058 127.3222 121.5806 111.0936 127.3214 110.9729 110.9832 110.9852 108.8275 109.3338 105.5726 110.977 110.9801 110.9867 109.3226 108.8376 105.571 107.6142 125.1368 127.2489 106.7806 127.0331 126.1863 109.8583 115.7664 134.3753 110.8201 103.6965 108.7493 111.9902 111.0814 110.2276 110.7993 108.7544 103.6986 111.0937 111.9871 110.2312 110.5813 109.8275 110.8362 108.3042 108.8222 108.401 110.8184 109.8348 110.5824 108.4085 108.8247 108.3041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">19 19 12 12 20 20 13 13 13 21 21 14 14 14 11 11 25 25 10 10 25 25 9 9 12 12 24 24 8 8 12 12 24 24 8 8 9 9 24 24 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 6 6 6 8 8 8 6 6 6 9 9 9 1 1 7 7 12 12 32 32 17 17 33 33 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">12 12 19 19 13 13 20 20 20 14 14 21 21 21 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">7 17 18 34 4 8 22 35 36 5 9 23 37 38 8 15 8 15 9 16 9 16 10 13 10 13 10 13 11 14 11 14 11 14 1 17 1 17 1 17 6 15 6 15 2 4 2 4 6 16 6 16 3 5 3 5 26 27 28 26 27 28 29 30 31 29 30 31 18 32 18 32 19 33 19 33 1 34 1 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-179.8435 0.0089 -0.0177 -179.9669 1.8232 -178.8996 85.3451 -154.3231 -37.0303 -1.8974 178.8113 -85.384 36.9969 154.2971 -11.4188 166.4695 176.9482 -5.1635 11.4391 -166.4687 -176.9276 5.1647 28.5556 -155.6605 -95.1305 80.6534 148.8813 -35.3348 -28.5367 155.7386 95.1168 -80.608 -148.8509 35.4244 62.753 -117.0525 -60.9103 119.2842 -179.1051 1.0894 -10.442 171.9391 173.801 -3.8179 6.4498 -174.3246 -177.777 1.4485 10.4078 -171.9511 -173.8941 3.7469 -6.4761 174.2831 177.8095 -1.4313 8.4462 -112.6969 130.2343 -173.8631 64.9937 -52.0751 -8.1873 -129.9603 112.9738 174.1004 52.3273 -64.7385 0.0026 -179.9473 179.8193 -0.1306 -0.0133 179.9818 179.9352 -0.0697 0.0191 179.9552 -179.976 -0.0399 -65.8466 174.6808 54.9276 178.8914 59.4188 -60.3344 55.1602 -64.3124 175.9344 -54.8772 -174.6332 65.889 -175.8847 64.3593 -55.1185 60.3725 -59.3835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.001764"
                                 y3="1.307726"
                                 z3="1.276637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.222031"
                                 y3="-0.495458"
                                 z3="-1.807126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.222563"
                                 y3="-0.491628"
                                 z3="-1.808554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.641618"
                                 y3="-1.210338"
                                 z3="-0.207188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.644178"
                                 y3="-1.206803"
                                 z3="-0.210553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.002818"
                                 y3="-2.116331"
                                 z3="2.029519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000851"
                                 y3="-0.546149"
                                 z3="-0.35264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.256436"
                                 y3="-1.171513"
                                 z3="0.213957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.259405"
                                 y3="-1.169784"
                                 z3="0.212998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.23484"
                                 y3="-1.844978"
                                 z3="1.400086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.239627"
                                 y3="-1.843187"
                                 z3="1.399218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000193"
                                 y3="0.928501"
                                 z3="-0.078799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.494719"
                                 y3="-0.978172"
                                 z3="-0.544977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.496794"
                                 y3="-0.975053"
                                 z3="-0.547011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.415329"
                                 y3="-2.379585"
                                 z3="2.131533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.421458"
                                 y3="-2.375575"
                                 z3="2.130105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.002876"
                                 y3="2.042954"
                                 z3="-0.878607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.002627"
                                 y3="3.189637"
                                 z3="-0.00239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.000184"
                                 y3="2.707923"
                                 z3="1.279031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.358982"
                                 y3="-0.163381"
                                 z3="-2.666351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.358463"
                                 y3="-0.1586"
                                 z3="-2.668802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.90072"
                                 y3="1.19635"
                                 z3="-2.276738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.900418"
                                 y3="1.200918"
                                 z3="-2.278756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.000528"
                                 y3="-0.684662"
                                 z3="-1.477749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.003457"
                                 y3="-2.553933"
                                 z3="2.948554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.553923"
                                 y3="-1.890977"
                                 z3="3.107171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.367117"
                                 y3="-3.465201"
                                 z3="2.289966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.362607"
                                 y3="-2.192371"
                                 z3="1.571824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.563613"
                                 y3="-1.881056"
                                 z3="3.102313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.367371"
                                 y3="-2.192945"
                                 z3="1.566584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.372257"
                                 y3="-3.460063"
                                 z3="2.295434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.004782"
                                 y3="2.077522"
                                 z3="-1.949974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.00436"
                                 y3="4.211714"
                                 z3="-0.324657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.001463"
                                 y3="3.123417"
                                 z3="2.259432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.875336"
                                 y3="-0.173991"
                                 z3="-3.659802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.114667"
                                 y3="-0.964751"
                                 z3="-2.584383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.114389"
                                 y3="-0.959895"
                                 z3="-2.588346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.873666"
                                 y3="-0.168503"
                                 z3="-3.6617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.423032"
                                 y3="1.152778"
                                 z3="-1.309431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.607765"
                                 y3="1.578757"
                                 z3="-3.020466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.091028"
                                 y3="1.931474"
                                 z3="-2.167668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.090739"
                                 y3="1.935847"
                                 z3="-2.168304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.606618"
                                 y3="1.583975"
                                 z3="-3.022953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.423763"
                                 y3="1.156692"
                                 z3="-1.312037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44OOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.207889 0.000000 4.205714 4.444596 0.000000 4.670826 2.255234 6.121236 0.000000 4.669237 6.121067 2.255232 7.285798 0.000000 3.505852 4.721973 4.722047 4.370995 4.370889 0.000000 2.468076 2.656935 2.656814 3.705386 3.705467 2.853096 0.000000 2.976404 2.339701 4.081204 2.422388 4.919093 2.403054 1.514227 0.000000 2.975071 4.081178 2.339710 4.919169 2.422377 2.403063 1.514208 2.515842 0.000000 3.388801 3.616899 4.907195 2.962883 5.177474 1.414785 2.507177 1.364157 2.843646 0.000000 3.387563 4.907147 3.616998 5.177605 2.962805 1.414773 2.507166 2.843646 1.364178 2.474468 0.000000 1.407488 3.154574 3.154277 4.225055 4.225911 3.703514 1.499861 2.464531 2.464657 3.376928 3.376972 0.000000 3.843961 1.378547 4.907759 1.217941 6.152249 3.763127 2.539982 1.465164 3.834669 2.474251 4.298079 3.174175 0.000000 3.842128 4.907669 1.378547 6.152312 1.217950 3.763102 2.539974 3.834632 1.465150 4.298028 2.474254 3.174537 4.991514 0.000000 4.491041 4.370393 6.371712 2.887999 6.601395 2.434573 3.920527 2.545500 4.318341 1.488077 3.765994 4.654233 3.022245 5.768558 0.000000 4.488879 6.371704 4.370566 6.601637 2.887863 2.434573 3.920480 4.318367 2.545506 3.766029 1.488072 4.654092 5.768674 3.022265 4.836789 0.000000 2.277204 3.497189 3.498784 4.926982 4.930337 5.075124 2.641990 3.619103 3.620309 4.671851 4.672729 1.371753 3.930368 3.932769 5.868537 5.869680 0.000000 2.275416 4.665056 4.665341 5.713491 5.715873 5.681723 3.752171 4.542959 4.543530 5.369603 5.370011 2.262428 4.886262 4.887572 6.433583 6.433919 1.443135 0.000000 1.400200 4.972349 4.970843 5.551967 5.551813 4.882281 3.640238 4.214677 4.214104 4.718988 4.718397 2.238313 4.810285 4.809553 5.695981 5.694633 2.257785 1.368976 0.000000 5.385715 1.463284 5.656607 2.687654 7.494259 6.096467 4.097346 3.705834 5.534708 4.886272 6.363789 4.378253 2.431268 6.280169 5.368588 7.830280 4.396293 5.441005 5.924055 0.000000 5.383682 5.656666 1.463285 7.494453 2.687629 6.096498 4.097360 5.534762 3.705848 6.363816 4.886316 4.378410 6.280292 2.431268 7.830240 5.368656 4.398891 5.442184 5.922869 6.717447 0.000000 5.279040 2.429145 6.368914 3.184701 8.183505 6.689941 4.686226 4.336194 6.198731 5.465860 7.012461 4.485174 3.115186 6.973889 5.867414 8.494048 4.226665 4.933658 5.490483 1.514644 7.394954 0.000000 5.277474 6.370597 2.429197 8.184611 3.184375 6.690042 4.687087 6.199612 4.336360 7.013005 5.465700 4.486512 6.975113 3.115117 8.494664 5.866573 4.231447 4.936659 5.490058 7.396650 1.514642 7.801140 0.000000 3.399449 2.254785 2.254802 3.893056 3.892891 3.788220 1.133603 2.163065 2.163040 3.339821 3.339833 2.135265 2.680013 2.679915 4.662193 4.662263 2.792646 4.145707 4.371438 3.601502 3.601538 4.404126 4.405243 0.000000 4.208054 5.639735 5.639824 5.005050 5.004954 1.017900 3.863817 3.313071 3.313086 2.105647 2.105640 4.614350 4.574786 4.574775 2.558993 2.558984 5.981519 6.457298 5.520367 6.967632 6.967666 7.524021 7.523960 4.804825 0.000000 4.484874 5.119369 6.995523 3.554058 7.063416 2.783710 4.506187 3.251429 4.841263 2.157831 4.160578 4.961995 3.764957 6.300929 1.099916 5.093516 6.153867 6.480056 5.569151 6.079989 8.445076 6.350742 8.956927 5.385342 2.646670 0.000000 5.423953 5.062271 6.834118 3.597852 6.891199 2.739320 4.594726 3.287009 4.768060 2.167732 4.053759 5.524309 3.773393 6.156858 1.098175 4.913582 6.780064 7.425132 6.688315 6.037457 8.264699 6.703490 9.051402 5.247172 2.623694 1.783508 0.000000 4.863826 3.949396 6.746377 2.051126 7.296797 3.397257 4.210280 2.705903 4.924945 2.162769 4.618688 4.875472 2.590049 6.348536 1.116091 5.813833 5.935519 6.537096 5.950376 4.698823 8.203165 5.156009 8.893419 4.783697 3.654654 1.761278 1.768283 0.000000 4.479341 6.994631 5.115021 7.064528 3.549270 2.786380 4.504046 4.841366 3.248847 4.162586 2.157523 4.958446 6.301162 3.760701 5.097137 1.099975 6.150808 6.475855 5.563655 8.444230 6.074900 8.955011 6.343620 5.383097 2.651566 5.117548 5.242282 6.128572 0.000000 4.864779 6.745724 3.949256 7.296418 2.051174 3.397116 4.210560 4.924684 2.706026 4.618349 2.162784 4.877622 6.348107 2.590067 5.813228 1.116092 5.939728 6.541464 5.953078 8.202481 4.698631 8.892896 5.156460 4.783149 3.654596 6.125873 5.918300 6.729980 1.761183 0.000000 5.421162 6.835742 5.067221 6.891377 3.602074 2.736890 4.596385 4.768377 3.289431 4.052320 2.168027 5.524943 6.157530 3.777602 4.910731 1.098121 6.782255 7.425536 6.686094 8.266470 6.042839 9.051916 6.706954 5.250225 2.618941 5.233373 4.739380 5.917712 1.783517 1.768350 0.000000 3.317175 3.399533 3.403175 5.203259 5.208386 5.781421 3.071670 4.099447 4.101416 5.303013 5.304489 2.195807 4.184623 4.188604 6.506554 6.508745 1.071926 2.242741 3.289970 4.097011 4.102240 4.007689 4.015858 2.802264 6.741366 6.915332 7.367462 6.473796 6.913219 6.478772 7.371476 0.000000 3.316222 5.410476 5.411336 6.530091 6.533389 6.751766 4.757948 5.553101 5.553980 6.416567 6.417248 3.292408 5.760672 5.762618 7.435783 7.436587 2.238388 1.071681 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4.540501 8.802320 8.952972 8.969354 4.559208 5.463656 6.016341 3.111257 2.490888 8.887439 7.779509 0.000000 6.307639 3.386191 7.239379 4.077625 9.151476 7.772612 5.733399 5.408963 7.241095 6.529921 8.089209 5.505085 4.138949 7.944475 6.856992 9.569488 5.099808 5.736812 6.402647 2.172533 8.161058 1.095116 8.548805 5.360915 8.600680 7.335207 7.659158 6.071322 10.044272 9.943317 10.117767 4.752070 5.949049 7.176927 2.546014 2.627308 9.094364 7.709469 1.772914 0.000000 4.670938 2.602911 5.851037 3.744010 7.683885 6.600984 4.358057 4.320462 5.849072 5.516873 6.762050 3.862977 3.384487 6.503705 6.125759 8.210300 3.348252 3.976132 4.694486 2.170000 6.798197 1.099047 7.030389 4.108269 7.474653 6.536325 7.036949 5.573478 8.618761 8.524458 8.878932 3.097359 4.257194 5.530230 2.589589 3.099937 7.775283 6.497662 1.765552 1.775434 0.000000 4.669467 5.853821 2.603034 7.685642 3.743706 6.601297 4.359398 5.850537 4.320802 6.763038 5.516786 3.864536 6.505693 3.384479 8.211476 6.124754 3.353393 3.978955 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0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3180485 0.2201848 0.1767738</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-14.04325 -10.01054 -10.01052 -9.96078 -9.96077 -9.94524 -9.94523 -9.94223 -9.93968 -9.91447 -9.90636 -9.90635 -9.89737 -9.89135 -9.89006 -9.89006 -9.88052 -9.88049 -1.01135 -1.01080 -1.00900 -0.92716 -0.92700 -0.89037 -0.76156 -0.74792 -0.72372 -0.70022 -0.69292 -0.67935 -0.65565 -0.64923 -0.60210 -0.59319 -0.58950 -0.55667 -0.53911 -0.53512 -0.49476 -0.49065 -0.48062 -0.47000 -0.45204 -0.44336 -0.43000 -0.42338 -0.41496 -0.41320 -0.40264 -0.39163 -0.38989 -0.38796 -0.38379 -0.38127 -0.37828 -0.37480 -0.36690 -0.35653 -0.35189 -0.34839 -0.34370 -0.34152 -0.33387 -0.33191 -0.32544 -0.32419 -0.31313 -0.31304 -0.31291 -0.30438 -0.28331 -0.27689 -0.24538 -0.24259 -0.24010 -0.23173 -0.21546 -0.20707 -0.19148 -0.17810</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.07576 -0.03442 -0.01876 0.03203 0.04565 0.05260 0.05718 0.07480 0.08079 0.08453 0.09941 0.09975 0.10446 0.10579 0.11484 0.11717 0.12804 0.13150 0.13400 0.14325 0.15161 0.15374 0.15626 0.15999 0.16054 0.16114 0.16767 0.16982 0.17402 0.17621 0.18785 0.19190 0.19645 0.19929 0.20239 0.20806 0.20874 0.21699 0.21965 0.22437 0.22992 0.24137 0.24213 0.24555 0.25008 0.25827 0.26233 0.26595 0.26933 0.27270 0.27533 0.28770 0.29386 0.29449 0.29777 0.30693 0.31136 0.31212 0.32220 0.32678 0.33169 0.34486 0.34962 0.35114 0.35893 0.35958 0.36301 0.36732 0.37722 0.37874 0.39777 0.40096 0.41820 0.41838 0.41940 0.42894 0.45028 0.45261 0.45727 0.46447 0.46640 0.48050 0.48217 0.49029 0.49289 0.49906 0.51854 0.52641 0.53509 0.54192 0.56983 0.57084 0.57497 0.58968 0.59821 0.60465 0.62469 0.62597 0.66332 0.67740 0.69753 0.70693 0.71286 0.73946 0.74124 0.75886 0.78221 0.81496 0.82425 0.83141 0.84547 0.84922 0.85283 0.86270 0.87094 0.88594 0.88650 0.90002 0.90969 0.91322 0.92189 0.92670 0.92831 0.95269 0.96567 0.97744 1.00540 1.01492 1.05752 1.06043 1.06778 1.07095 1.07528 1.08917 1.09457 1.09583 1.11108 1.11296 1.12208 1.12690 1.14769 1.15416 1.16364 1.16721 1.17391 1.17824 1.21091 1.24836 1.24964 1.27875 1.28885 1.31969 1.32532 1.33583 1.36740 1.38345 1.44952 1.47558 1.59766 1.69184 1.71385 1.79291 1.81980 1.83008 22.32719 22.44340 22.45358 22.49705 22.50674 22.51990 22.59535 22.60598 22.63271 22.63583 22.63638 22.64584 22.65416 22.73917 22.74684 22.77135 22.78668 31.51270 41.53569 41.55270 41.55693 41.59056 41.59115</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.6837 -124.2501 -112.5702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0124 0.0330 -10.8265</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.8490 3.5845 15.2645 -0.0124 0.0330 -10.8265</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.4182 114.2093 86.3694 -0.0955 64.2870 -10.2736 -0.0437 18.2327 57.8515 -0.0460</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4974.2893 -2179.3574 -2049.3641 -0.4883 0.5360 -0.6671 324.4038 0.1500 318.6220 -1208.9131 -981.4255 -665.2359 90.8203 0.1910 -0.1167</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.021951"
                                 y3="1.38129"
                                 z3="1.318327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.319306"
                                 y3="-0.405366"
                                 z3="-1.83583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.322446"
                                 y3="-0.4042"
                                 z3="-1.836184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-3.662814"
                                 y3="-1.447844"
                                 z3="-0.231614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.666538"
                                 y3="-1.447295"
                                 z3="-0.232793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.002304"
                                 y3="-1.9507"
                                 z3="2.021626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.001921"
                                 y3="-0.451712"
                                 z3="-0.380773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.263465"
                                 y3="-1.132624"
                                 z3="0.163272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.267112"
                                 y3="-1.133104"
                                 z3="0.162275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.235874"
                                 y3="-1.76021"
                                 z3="1.397575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.240048"
                                 y3="-1.760996"
                                 z3="1.396343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.001541"
                                 y3="1.026331"
                                 z3="-0.054649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.520961"
                                 y3="-1.033527"
                                 z3="-0.588138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.524555"
                                 y3="-1.0332"
                                 z3="-0.589104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.42265"
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.018248"
                                 y3="2.18234"
                                 z3="-0.817286">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.010203"
                                 y3="3.309263"
                                 z3="0.094152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.013907"
                                 y3="2.786651"
                                 z3="1.375558">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.533171"
                                 y3="-0.224739"
                                 z3="-2.680303">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.536172"
                                 y3="-0.220585"
                                 z3="-2.680131">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.272164"
                                 y3="1.063513"
                                 z3="-2.30326">
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                           <atom elementType="C"
                                 id="a23"
                                 x3="4.271884"
                                 y3="1.069172"
                                 z3="-2.301854">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="0.001306"
                                 y3="-0.51331"
                                 z3="-1.478946">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.002661"
                                 y3="-2.371297"
                                 z3="2.951505">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.126253"
                                 y3="-2.669123"
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                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.872145"
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                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.222765"
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                                 id="a29"
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                                 y3="-2.67476"
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                                 id="a30"
                                 x3="3.225903"
                                 y3="-1.572449"
                                 z3="2.241339">
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                           <atom elementType="H"
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                                 id="a32"
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                                 id="a33"
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                                 id="a34"
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                                 y3="3.218836"
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                           </atom>
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                                 id="a36"
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                                 y3="-1.101899"
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                           <atom elementType="H"
                                 id="a38"
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                                 y3="-0.181957"
                                 z3="-3.706934">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.678686"
                                 y3="0.992102"
                                 z3="-1.280765">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.114152"
                                 y3="1.23104"
                                 z3="-3.000994">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.5960"
                                 y3="1.934318"
                                 z3="-2.357671">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.593189"
                                 y3="1.938059"
                                 z3="-2.355275">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.113343"
                                 y3="1.239739"
                                 z3="-2.999484">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.678701"
                                 y3="0.997788"
                                 z3="-1.27946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44OOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.209010 6.301782 6.323719 5.790612 5.817359 5.051584 7.424442 8.060413 8.247039 7.163166 8.075916 7.184018 8.261473 2.763407 0.000000 2.118351 6.029397 6.008426 6.494729 6.465048 5.181479 4.588341 5.048091 5.035717 5.228646 5.217260 3.270739 5.774487 5.751651 6.063811 6.044569 3.354067 2.280238 1.086474 7.076008 7.047160 6.708123 6.669154 5.362977 5.620120 6.318460 7.057477 5.791222 6.305741 5.761861 7.036469 4.393419 2.788478 0.000000 6.137346 2.052388 5.771900 3.735074 7.739602 6.764953 4.578777 4.401378 5.935793 5.668847 6.903089 4.963643 3.289501 6.515563 6.272638 8.351056 4.864574 6.034926 6.676449 1.102427 6.748340 2.197330 7.641297 3.859834 7.677678 7.367046 6.091906 6.107340 8.996985 8.817421 8.551346 4.312852 6.551398 7.651559 0.000000 6.238527 2.120525 6.585507 2.408164 8.196064 6.262458 4.764799 3.992772 6.093422 4.976945 6.745206 5.324391 2.579728 6.993277 5.169346 8.205092 5.587248 6.631139 6.947556 1.104416 7.773446 2.187463 8.736763 4.364189 7.034810 6.270412 4.821371 4.915546 8.657135 8.841691 8.448343 5.354741 7.280220 7.795838 1.810250 0.000000 6.210167 6.586567 2.120554 8.197793 2.408124 6.263487 4.765020 6.095053 3.993134 6.747035 4.977327 5.323673 6.994758 2.579788 8.207427 5.169073 5.615004 6.643498 6.930717 7.774211 1.104420 8.738945 2.187614 4.365651 7.035648 8.660061 8.451294 8.842940 6.269975 4.917594 4.818375 5.413016 7.302894 7.765177 7.469907 8.375977 0.000000 6.115484 5.772330 2.052373 7.740464 3.735154 6.765337 4.578586 5.936700 4.401262 6.904128 5.668720 4.962747 6.516293 3.289421 8.352509 6.272094 4.888165 6.044862 6.663084 6.748632 1.102420 7.642900 2.197279 3.860688 7.677937 8.998747 8.554150 8.817361 7.366514 6.109284 6.088513 4.366707 6.570072 7.627947 6.270273 7.469537 1.810288 0.000000 5.385418 2.797801 7.160586 2.843598 8.757378 6.440305 4.980228 4.273574 6.476989 5.157682 7.055343 4.838290 3.039520 7.514448 5.275614 8.557419 4.832304 5.390210 5.683035 2.179819 8.420970 1.102659 9.008954 4.920149 7.151194 6.292794 5.372494 4.592648 8.913986 9.025777 9.092408 4.840219 5.857539 6.360624 3.108388 2.506250 9.201987 8.267176 0.000000 6.712575 3.441889 7.702842 4.117313 9.588375 7.843998 5.989276 5.516093 7.504398 6.583011 8.286418 5.907044 4.204138 8.324293 6.810393 9.797709 5.625104 6.320541 6.918896 2.172933 8.777146 1.106274 9.413430 5.614918 8.636600 7.876566 6.748115 6.237452 10.276048 10.241979 10.214467 5.286406 6.617099 7.698495 2.535621 2.554833 9.602824 8.400760 1.790506 0.000000 5.187328 2.715950 6.385031 3.995447 8.288237 6.871637 4.748295 4.604563 6.277664 5.772487 7.150897 4.366995 3.618709 7.028171 6.308518 8.642384 3.903154 4.556298 5.262594 2.183933 7.457578 1.103838 7.915503 4.438880 7.725026 7.331168 6.497164 5.794407 9.186425 8.943526 9.140847 3.598519 4.845826 6.095652 2.555430 3.104757 8.359847 7.185363 1.794353 1.792554 0.000000 5.153551 6.381149 2.714853 8.283952 3.996364 6.868345 4.744141 6.273696 4.602253 7.147092 5.770175 4.361659 7.023954 3.617972 8.638361 6.307308 3.932882 4.567748 5.239321 7.454418 2.183696 7.913995 1.103832 4.436078 7.721681 9.181827 9.138324 8.938530 7.330927 5.795466 6.493403 3.668726 4.871641 6.058006 7.182403 8.356105 3.104678 2.555340 8.394839 8.759830 7.189191 0.000000 6.677260 7.700956 3.441643 9.586716 4.119219 7.843033 5.987093 7.502986 5.515486 8.285310 6.582561 5.903229 8.322555 4.204521 9.796673 6.810686 5.655414 6.332790 6.894794 8.775464 2.173016 9.412944 1.106270 5.614101 8.635561 10.274913 10.214754 10.239735 7.877509 6.239956 6.745937 5.355194 6.643877 7.657124 8.399020 9.600715 2.555425 2.535450 9.944805 10.227499 8.760538 1.792630 0.000000 5.346111 7.158945 2.797759 8.755568 2.845771 6.438901 4.978048 6.475297 4.272966 7.053741 5.157048 4.834957 7.512610 3.040041 8.555723 5.275834 4.866015 5.405141 5.657691 8.419726 2.179836 9.009466 1.102672 4.919475 7.149626 8.911893 9.091491 9.023629 6.293975 4.594863 5.370211 4.910350 5.887258 6.316299 8.265870 9.200018 2.506205 3.108368 9.357389 9.945756 8.397042 1.794387 1.790512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3121530 0.2022627 0.1691514</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= 268 268 268 268 268 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 83167 LenC2= 14370 LenP2D= 44847.</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= 272 RedAO= T EigKep= 8.29D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 266 266 266 266 266 MxSgAt= 44 MxSgA2= 44.</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">-1089.40000176130</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55387607059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153874309292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.65091097226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097034901665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1088.96664485143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.684266120821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.82179670240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.855151850967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87370411558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051907413181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87913648409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005432368509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87959495641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000458472319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87961991693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024960519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87962829495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008378019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87943117755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000197117401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87943171789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000540344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87943161041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000107479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87943195330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87943197782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87943197839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87943197874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87943197871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1089.87943198</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.085824361515e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.675867979264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.435853576110e+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=699679682.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   939524096 MDV=   250017487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017487 LenY=   249943062</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=  37128 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">-4.41401095e-04 1.18035374e-01 1.87249554e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004221 0.000056392 -0.002499287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018801757 0.004488350 -0.009951213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018821416 0.004486334 -0.009930238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066096480 -0.013331764 0.021481058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066126333 -0.013306021 0.021409015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015868 0.011809697 -0.016776872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003031 -0.003787339 -0.023240246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001004961 0.000758462 -0.006484828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001010380 0.000766689 -0.006484785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010291143 -0.007770132 0.016131041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010275229 -0.007844154 0.016102025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020679 -0.011623406 -0.005500959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045732743 0.003918073 -0.006639634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045737341 0.003894432 -0.006585907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027075101 -0.002416618 -0.002325678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027061873 -0.002434672 -0.002367224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001662 0.007838230 0.005166354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011543 -0.001193790 -0.006801147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013471 -0.004451481 0.006727294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003520156 -0.004405462 -0.008315024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003528240 -0.004399090 -0.008313772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005306317 0.007533415 0.005031737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005307744 0.007529865 0.005035430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003318 0.005702575 0.019898267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001334 -0.001432146 0.000732737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003471913 0.001560734 0.005585366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004727659 -0.005316137 0.002618626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010727455 -0.000031238 0.002860789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003411312 0.001581406 0.005555532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010712911 0.000021965 0.002900429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004770527 -0.005316275 0.002660692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013830 -0.003019769 -0.011109169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014127 0.012475365 -0.000568242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011177 0.010920608 0.013160660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006951762 0.001485608 -0.001904319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001691825 0.001443546 -0.001684607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001691166 0.001444758 -0.001685364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006950623 0.001487790 -0.001910958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001535715 -0.001866698 0.001493342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004370130 0.001183567 -0.005454765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004006002 0.001117483 -0.002026224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004014145 0.001120423 -0.002020076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004363416 0.001187963 -0.005458621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001538192 -0.001867537 0.001488766</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066126333</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012675942</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89928788225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89929980682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011924574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89929970920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89929984345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89929986625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89929986917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89929986955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89929986955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89929986952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1089.89929987</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.084728073746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.600084984509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.398676751876e+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=699679682.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   939524096 MDV=   250017487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017487 LenY=   249943062</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=  37128 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"/>
                  </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="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.815102 -18.786763 -18.786645 -18.738957 -18.738871 -14.055165 -10.012293 -10.012198 -9.968461 -9.968400 -9.944665 -9.944580 -9.944442 -9.942943 -9.921703 -9.913394 -9.913337 -9.903265 -9.903199 -9.900291 -9.894603 -9.883684 -9.883531 -1.001813 -0.984816 -0.984566 -0.908049 -0.907197 -0.902435 -0.756765 -0.748663 -0.717621 -0.693697 -0.687146 -0.678265 -0.657453 -0.649165 -0.600982 -0.591689 -0.588754 -0.559785 -0.538736 -0.530948 -0.491644 -0.490746 -0.478326 -0.465834 -0.444565 -0.438278 -0.427037 -0.424489 -0.409528 -0.405325 -0.401004 -0.388968 -0.385626 -0.381089 -0.379076 -0.375879 -0.375510 -0.373983 -0.363440 -0.360409 -0.351292 -0.348007 -0.345771 -0.342709 -0.337212 -0.330146 -0.327273 -0.324358 -0.320144 -0.313015 -0.312736 -0.304215 -0.282200 -0.277648 -0.241038 -0.238564 -0.236939 -0.229321 -0.214963 -0.207994 -0.190322 -0.182009 -0.084458 -0.039052 -0.022014 0.027732 0.037333 0.043107 0.051019 0.066443 0.069640 0.082775 0.092687 0.100402 0.104004 0.104250 0.108762 0.112867 0.120175 0.125366 0.131724 0.137962 0.138369 0.149202 0.153550 0.157192 0.157663 0.161898 0.163773 0.166611 0.167768 0.171993 0.174160 0.182899 0.186686 0.191853 0.200964 0.202324 0.209558 0.211735 0.213136 0.216100 0.233142 0.241410 0.244040 0.249210 0.250779 0.255484 0.259378 0.264724 0.265454 0.268201 0.269678 0.282457 0.283308 0.292525 0.296729 0.302311 0.309131 0.311064 0.313238 0.318349 0.323169 0.324877 0.337511 0.339366 0.346921 0.350371 0.354487 0.358675 0.362569 0.370003 0.381972 0.385684 0.389999 0.401420 0.410087 0.417038 0.430928 0.435889 0.445384 0.450060 0.453813 0.465874 0.467080 0.472162 0.485840 0.496769 0.508464 0.513148 0.517394 0.523305 0.549511 0.558385 0.564317 0.565372 0.566740 0.604101 0.610064 0.615220 0.646144 0.659098 0.688627 0.697284 0.716804 0.727693 0.741616 0.749371 0.768452 0.795388 0.817894 0.820482 0.822998 0.836392 0.849855 0.854800 0.871573 0.875911 0.883389 0.884304 0.895124 0.903393 0.909863 0.912379 0.930476 0.945781 0.958195 0.963759 0.964706 0.991711 1.028225 1.039298 1.052480 1.055515 1.070817 1.076259 1.081407 1.090027 1.094249 1.100901 1.108575 1.111828 1.119636 1.132932 1.136744 1.145033 1.151262 1.159452 1.172118 1.200185 1.236864 1.255156 1.292603 1.294927 1.345083 1.354742 1.360445 1.365473 1.425206 1.445339 1.563971 1.696971 1.726845 1.773702 1.800685 1.816551 22.313383 22.432381 22.437196 22.488995 22.504805 22.518024 22.586767 22.594872 22.623609 22.624148 22.625568 22.633360 22.638610 22.725494 22.729931 22.742371 22.759752 31.500240 41.524022 41.545741 41.550309 41.583498 41.586657</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">29.115754 29.115756 29.115755 29.117168 29.117168 22.044108 15.955895 15.955936 15.956075 15.956194 15.954866 15.959638 15.959626 15.956625 15.955900 15.953334 15.953360 15.955224 15.955230 15.955917 15.954729 15.956804 15.956806 2.484265 2.461296 2.466503 2.636006 2.793932 2.027052 1.579334 1.622637 1.793692 1.537920 1.577939 1.639928 1.554880 1.577412 1.515444 1.695454 1.616312 1.578694 1.538473 1.626444 1.632147 1.614436 1.633215 1.233625 1.460361 1.402691 1.494255 1.364508 1.299078 1.575172 1.458601 1.372395 1.396368 1.712719 1.537957 1.638707 1.434750 1.092200 1.365852 1.371774 1.334828 1.319896 1.360763 1.406649 1.556865 1.479565 1.367603 1.422479 1.484339 1.454619 1.444752 2.011720 1.879868 1.944685 1.867691 2.333707 1.937572 1.600013 2.440559 2.351003 1.365144 1.707421 1.844650 2.148500 1.888753 1.720973 1.367196 1.966383 1.838131 1.967541 2.238954 1.855311 1.152141 1.257049 1.198490 1.145157 1.292852 1.180347 1.510025 1.245982 1.297176 1.439615 1.308929 1.482128 1.817939 1.581304 1.430576 1.442848 0.838959 0.963420 1.183827 1.239553 1.157657 1.093426 1.239899 1.658232 1.384651 1.364241 1.846247 1.715966 1.493390 1.337242 1.648872 1.430313 1.442858 1.487237 1.469829 1.715207 1.414118 1.290534 1.242235 1.442268 2.049458 1.731888 1.860577 1.962965 1.783364 1.339466 1.643392 1.481375 1.925314 1.883378 1.724836 1.711089 2.017499 1.990051 1.479539 1.738368 1.636510 2.011999 1.907142 1.626999 1.749107 1.536869 2.088660 2.335091 1.739138 2.051280 2.019974 2.403352 2.089822 1.730827 2.398939 2.208673 1.838555 2.353717 2.201388 2.269408 2.428817 1.908187 2.219123 2.209456 2.581807 2.193484 2.656348 1.685343 3.143904 1.997375 2.331666 2.371896 3.049288 2.282140 2.106798 2.379788 2.622678 2.470559 2.591071 2.493548 2.654201 2.724135 2.751908 2.655476 2.843215 2.649358 2.739579 2.762225 2.791176 2.821071 2.752351 2.727298 2.813140 2.998834 2.849892 2.913577 2.975045 2.660181 2.925680 2.837802 2.822248 2.928873 2.701649 2.808178 2.746231 2.841391 2.631909 2.674836 2.592483 2.527863 2.635373 2.687643 2.890476 2.663497 2.857710 2.754995 2.759467 2.885575 2.695770 2.869471 2.929916 2.895644 2.755957 2.843275 2.832281 2.909556 3.193549 3.366579 2.870343 2.933249 3.134932 3.509910 3.718045 5.062595 5.122311 5.399580 5.376994 5.419404 57.407737 57.411315 57.400724 57.404266 57.405946 57.404210 57.406241 57.404828 57.383023 57.395117 57.383754 57.390168 57.387395 57.376175 57.415316 57.399857 57.392689 80.071495 105.845794 105.846834 105.845238 105.840094 105.839088</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.084728073746D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18534.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T18:47:56.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.232546 -0.283450 -0.283453 -0.258829 -0.258876 -0.399967 -0.334605 0.086884 0.086953 0.222659 0.222741 0.408197 0.124740 0.124649 -0.855925 -0.855902 -0.435612 -0.282484 -0.199495 -0.253097 -0.253061 -0.693829 -0.693808 0.303713 0.305385 0.240197 0.232431 0.323599 0.240548 0.323569 0.232084 0.269068 0.258762 0.261238 0.211693 0.228652 0.228631 0.211685 0.255155 0.218391 0.239908 0.239862 0.218381 0.255164</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.242560 -0.293251 -0.292950 -0.281827 -0.281889 -0.430590 -0.361138 0.140636 0.141602 0.229144 0.229252 0.403825 0.098471 0.097746 -0.759125 -0.759303 -0.416072 -0.269680 -0.183694 -0.254926 -0.254825 -0.667273 -0.667276 0.301582 0.289313 0.187564 0.266781 0.273306 0.187467 0.273216 0.266972 0.256052 0.248091 0.252388 0.215540 0.231403 0.231337 0.215526 0.250965 0.210836 0.227792 0.228083 0.210713 0.250775</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">-6.69719115e-03 1.38063244e-01 3.76600845e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0170 0.3509 0.9572</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0197</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.2759 -125.9779 -111.7002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0210 0.0853 -10.4553</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.6246 1.6735 15.9511 -0.0210 0.0853 -10.4553</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.6777 118.3351 86.8903 -0.2907 71.4536 -15.4680 -0.1962 14.0084 59.3946 0.2000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5322.6851 -2204.5769 -2078.0622 0.6674 -1.1582 -0.6214 296.1862 -0.6537 263.3083 -1322.7226 -1023.6518 -672.8006 77.9313 0.6010 0.3387</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1089.8992999</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.793E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.867E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.1034523,1.2441746,11.8592778,-0.0155763,0.0634034,-7.773254</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H21N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0066972 0.1380632 0.3766008</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.02195071"
                        y3="1.38129035"
                        z3="1.31832736">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000046523 0.000018700 0.000003189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014336 -0.000008725 -0.000000460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015874 -0.000006554 0.000008162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000042403 0.000012221 -0.000004722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000028943 0.000018974 -0.000013430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002930 -0.000038546 0.000051382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015122 0.000007386 -0.000008115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000025447 -0.000022206 0.000053673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000037477 -0.000006490 0.000043346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017339 0.000044956 -0.000050795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020046 0.000032529 -0.000042931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000026943 -0.000004952 -0.000013117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000056094 -0.000008603 0.000003063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000049288 -0.000013169 -0.000012927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018983 0.000016010 0.000025915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017428 0.000032820 0.000053222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004828 -0.000006887 -0.000003623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015055 0.000017835 0.000003100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000034817 -0.000025657 -0.000002150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002589 0.000002233 0.000001494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002024 0.000002706 -0.000001045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003090 -0.000014890 -0.000007422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005160 -0.000015260 -0.000006890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000626 -0.000003337 -0.000002794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000780 0.000013709 -0.000002307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004518 -0.000017273 -0.000006441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010616 -0.000017070 -0.000005711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002503 0.000012685 -0.000021583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001503 -0.000020227 -0.000009979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006802 0.000005625 -0.000028591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011083 -0.000021511 -0.000007621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002021 -0.000002841 0.000001419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002793 -0.000001921 -0.000001827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003223 0.000004884 -0.000003965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002890 0.000000478 0.000000981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000063 -0.000001034 0.000001841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000253 0.000000168 0.000002229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003464 0.000000832 0.000001540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000239 0.000003898 -0.000001249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002886 -0.000000564 0.000001779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002091 0.000000627 0.000001521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001855 0.000001986 0.000002006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002212 0.000000746 0.000001002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000000918 0.000005709 -0.000001166</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.31930558"
                        y3="-0.40536606"
                        z3="-1.83583043"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.32244562"
                        y3="-0.40420038"
                        z3="-1.83618369"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.6628141"
                        y3="-1.44784372"
                        z3="-0.23161443"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.66653831"
                        y3="-1.4472946"
                        z3="-0.23279327"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.00230355"
                        y3="-1.95069982"
                        z3="2.02162607"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00192112"
                        y3="-0.4517122"
                        z3="-0.38077257"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26346516"
                        y3="-1.13262444"
                        z3="0.16327162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26711231"
                        y3="-1.1331041"
                        z3="0.16227485"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.23587372"
                        y3="-1.76020976"
                        z3="1.3975755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.24004808"
                        y3="-1.7609955"
                        z3="1.39634348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0015407"
                        y3="1.02633097"
                        z3="-0.05464885"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.52096122"
                        y3="-1.03352684"
                        z3="-0.58813789"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5245555"
                        y3="-1.03319983"
                        z3="-0.589104"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.42265035"
                        y3="-2.32306691"
                        z3="2.14736347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4271709"
                        y3="-2.32462333"
                        z3="2.14495504"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.01824773"
                        y3="2.18233993"
                        z3="-0.81728602"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.01020294"
                        y3="3.30926283"
                        z3="0.0941518"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.01390667"
                        y3="2.78665096"
                        z3="1.3755584"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.53317106"
                        y3="-0.22473896"
                        z3="-2.68030254"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.53617243"
                        y3="-0.22058504"
                        z3="-2.68013109"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.27216381"
                        y3="1.06351288"
                        z3="-2.30326025"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.27188375"
                        y3="1.06917175"
                        z3="-2.30185431"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.00130611"
                        y3="-0.5133104"
                        z3="-1.47894617"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.00266088"
                        y3="-2.37129674"
                        z3="2.95150541"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.12625325"
                        y3="-2.66912345"
                        z3="3.15542333"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.87214486"
                        y3="-3.16844508"
                        z3="1.59846127"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.22276544"
                        y3="-1.57201459"
                        z3="2.24031672"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.13068715"
                        y3="-2.67475994"
                        z3="3.15158202"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.22590282"
                        y3="-1.57244901"
                        z3="2.24133866"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.87861791"
                        y3="-3.16708897"
                        z3="1.59328653"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.03718575"
                        y3="2.2149119"
                        z3="-1.90440767"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.02084546"
                        y3="4.36544662"
                        z3="-0.16908381"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.02817199"
                        y3="3.21883586"
                        z3="2.37227272"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.13349324"
                        y3="-0.18597278"
                        z3="-3.70699578"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.1855517"
                        y3="-1.10738935"
                        z3="-2.55757442"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.19042381"
                        y3="-1.10189926"
                        z3="-2.55772489"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.1367788"
                        y3="-0.181957"
                        z3="-3.70693368"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.67868577"
                        y3="0.99210227"
                        z3="-1.28076511"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.11415208"
                        y3="1.23104038"
                        z3="-3.00099445"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.59600017"
                        y3="1.93431779"
                        z3="-2.35767051"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.5931892"
                        y3="1.93805923"
                        z3="-2.35527484"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.11334272"
                        y3="1.23973853"
                        z3="-2.99948364"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.67870134"
                        y3="0.99778781"
                        z3="-1.27945992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44OOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211446</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21NO5)]</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="0.02195"
                        y3="1.38129"
                        z3="1.31833"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.31931"
                        y3="-0.40537"
                        z3="-1.83583"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.32245"
                        y3="-0.4042"
                        z3="-1.83618"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.66281"
                        y3="-1.44784"
                        z3="-0.23161"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.66654"
                        y3="-1.4473"
                        z3="-0.23279"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.0023"
                        y3="-1.9507"
                        z3="2.02163"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00192"
                        y3="-0.45171"
                        z3="-0.38077"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26347"
                        y3="-1.13262"
                        z3="0.16327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26711"
                        y3="-1.1331"
                        z3="0.16228"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.23587"
                        y3="-1.76021"
                        z3="1.39758"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.24005"
                        y3="-1.7610"
                        z3="1.39634"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00154"
                        y3="1.02633"
                        z3="-0.05465"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.52096"
                        y3="-1.03353"
                        z3="-0.58814"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.52456"
                        y3="-1.0332"
                        z3="-0.5891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.42265"
                        y3="-2.32307"
                        z3="2.14736"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42717"
                        y3="-2.32462"
                        z3="2.14495"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.01825"
                        y3="2.18234"
                        z3="-0.81729"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.0102"
                        y3="3.30926"
                        z3="0.09415"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.01391"
                        y3="2.78665"
                        z3="1.37556"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.53317"
                        y3="-0.22474"
                        z3="-2.6803"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.53617"
                        y3="-0.22059"
                        z3="-2.68013"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.27216"
                        y3="1.06351"
                        z3="-2.30326"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.27188"
                        y3="1.06917"
                        z3="-2.30185"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.00131"
                        y3="-0.51331"
                        z3="-1.47895"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.00266"
                        y3="-2.3713"
                        z3="2.95151"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.12625"
                        y3="-2.66912"
                        z3="3.15542"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.87215"
                        y3="-3.16845"
                        z3="1.59846"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.22276"
                        y3="-1.57202"
                        z3="2.24032"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.13069"
                        y3="-2.67476"
                        z3="3.15158"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.2259"
                        y3="-1.57245"
                        z3="2.24134"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.87862"
                        y3="-3.16709"
                        z3="1.59329"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.03719"
                        y3="2.21491"
                        z3="-1.90441"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.02085"
                        y3="4.36545"
                        z3="-0.16908"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.02817"
                        y3="3.21884"
                        z3="2.37227"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.13349"
                        y3="-0.18597"
                        z3="-3.7070"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.18555"
                        y3="-1.10739"
                        z3="-2.55757"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.19042"
                        y3="-1.1019"
                        z3="-2.55773"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.13678"
                        y3="-0.18196"
                        z3="-3.70693"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.67869"
                        y3="0.9921"
                        z3="-1.28077"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.11415"
                        y3="1.23104"
                        z3="-3.00099"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.5960"
                        y3="1.93432"
                        z3="-2.35767"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.59319"
                        y3="1.93806"
                        z3="-2.35528"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.11334"
                        y3="1.23974"
                        z3="-2.99948"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.6787"
                        y3="0.99779"
                        z3="-1.27946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <formula concise="C17H21NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</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/C17H21NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44OOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/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-7204.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=000211446-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211446</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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="44">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000160 0.000048 0.067150 0.013570</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">-3.575502e-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">2026.7808867190</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="0.021951"
                                 y3="1.38129"
                                 z3="1.318327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.319306"
                                 y3="-0.405366"
                                 z3="-1.83583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.322446"
                                 y3="-0.4042"
                                 z3="-1.836184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.662814"
                                 y3="-1.447844"
                                 z3="-0.231614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.666538"
                                 y3="-1.447295"
                                 z3="-0.232793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.002304"
                                 y3="-1.9507"
                                 z3="2.021626">
                              <property dictRef="g:atomicType">
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                                 id="a40"
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                           </atom>
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                                 id="a43"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44OOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.209010 6.301782 6.323719 5.790612 5.817358 5.051584 7.424443 8.060413 8.247039 7.163167 8.075916 7.184018 8.261473 2.763407 0.000000 2.118352 6.029397 6.008427 6.494729 6.465049 5.181479 4.588341 5.048090 5.035717 5.228647 5.217261 3.270740 5.774487 5.751651 6.063811 6.044568 3.354067 2.280238 1.086475 7.076009 7.047160 6.708123 6.669154 5.362977 5.620120 6.318460 7.057477 5.791222 6.305741 5.761861 7.036469 4.393420 2.788479 0.000000 6.137346 2.052388 5.771900 3.735074 7.739602 6.764953 4.578777 4.401378 5.935793 5.668847 6.903088 4.963644 3.289501 6.515562 6.272638 8.351056 4.864574 6.034927 6.676449 1.102426 6.748339 2.197331 7.641297 3.859834 7.677678 7.367046 6.091906 6.107341 8.996985 8.817422 8.551347 4.312852 6.551399 7.651559 0.000000 6.238527 2.120525 6.585508 2.408164 8.196064 6.262458 4.764799 3.992772 6.093421 4.976945 6.745205 5.324391 2.579728 6.993276 5.169345 8.205093 5.587248 6.631139 6.947556 1.104416 7.773446 2.187463 8.736763 4.364189 7.034809 6.270411 4.821371 4.915546 8.657135 8.841692 8.448344 5.354741 7.280220 7.795838 1.810250 0.000000 6.210167 6.586568 2.120553 8.197793 2.408125 6.263487 4.765021 6.095053 3.993135 6.747035 4.977327 5.323673 6.994758 2.579788 8.207427 5.169073 5.615004 6.643498 6.930716 7.774211 1.104420 8.738945 2.187614 4.365651 7.035648 8.660061 8.451294 8.842940 6.269976 4.917594 4.818376 5.413016 7.302894 7.765177 7.469907 8.375978 0.000000 6.115484 5.772331 2.052373 7.740464 3.735155 6.765337 4.578586 5.936700 4.401263 6.904128 5.668720 4.962748 6.516294 3.289422 8.352508 6.272094 4.888165 6.044863 6.663084 6.748632 1.102421 7.642901 2.197279 3.860689 7.677937 8.998747 8.554151 8.817361 7.366514 6.109285 6.088514 4.366708 6.570073 7.627948 6.270273 7.469537 1.810288 0.000000 5.385419 2.797801 7.160586 2.843598 8.757378 6.440306 4.980228 4.273574 6.476988 5.157682 7.055343 4.838291 3.039520 7.514448 5.275614 8.557419 4.832304 5.390210 5.683035 2.179820 8.420969 1.102658 9.008955 4.920149 7.151194 6.292793 5.372493 4.592649 8.913986 9.025778 9.092408 4.840219 5.857540 6.360624 3.108388 2.506249 9.201988 8.267176 0.000000 6.712575 3.441888 7.702842 4.117313 9.588375 7.843998 5.989275 5.516093 7.504397 6.583010 8.286417 5.907044 4.204138 8.324292 6.810392 9.797708 5.625104 6.320541 6.918896 2.172933 8.777145 1.106274 9.413430 5.614917 8.636600 7.876565 6.748115 6.237452 10.276048 10.241978 10.214467 5.286406 6.617099 7.698495 2.535621 2.554833 9.602824 8.400760 1.790505 0.000000 5.187328 2.715950 6.385031 3.995448 8.288237 6.871637 4.748294 4.604564 6.277664 5.772487 7.150897 4.366996 3.618710 7.028171 6.308519 8.642384 3.903154 4.556298 5.262594 2.183934 7.457578 1.103839 7.915503 4.438879 7.725026 7.331168 6.497164 5.794408 9.186425 8.943527 9.140848 3.598519 4.845827 6.095653 2.555430 3.104757 8.359847 7.185363 1.794354 1.792554 0.000000 5.153551 6.381149 2.714852 8.283952 3.996365 6.868345 4.744141 6.273696 4.602253 7.147092 5.770175 4.361658 7.023954 3.617972 8.638360 6.307307 3.932882 4.567749 5.239321 7.454418 2.183696 7.913995 1.103832 4.436078 7.721681 9.181826 9.138323 8.938530 7.330927 5.795466 6.493404 3.668726 4.871641 6.058007 7.182403 8.356105 3.104677 2.555340 8.394839 8.759830 7.189190 0.000000 6.677260 7.700957 3.441643 9.586717 4.119220 7.843033 5.987094 7.502987 5.515487 8.285311 6.582562 5.903229 8.322555 4.204522 9.796673 6.810686 5.655414 6.332791 6.894793 8.775464 2.173017 9.412945 1.106270 5.614102 8.635561 10.274913 10.214754 10.239735 7.877509 6.239956 6.745938 5.355194 6.643877 7.657125 8.399020 9.600716 2.555425 2.535451 9.944805 10.227499 8.760538 1.792631 0.000000 5.346110 7.158945 2.797758 8.755568 2.845772 6.438900 4.978048 6.475297 4.272966 7.053741 5.157048 4.834956 7.512609 3.040041 8.555722 5.275834 4.866015 5.405141 5.657690 8.419725 2.179836 9.009466 1.102672 4.919475 7.149626 8.911892 9.091491 9.023629 6.293975 4.594863 5.370212 4.910350 5.887257 6.316299 8.265869 9.200018 2.506205 3.108368 9.357389 9.945756 8.397041 1.794387 1.790513 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21NO5</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="-0.021683"
                                 y3="-0.023732"
                                 z3="2.266355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.322599"
                                 y3="-1.063207"
                                 z3="-1.204404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.31915"
                                 y3="-1.068017"
                                 z3="-1.206728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.664364"
                                 y3="0.817429"
                                 z3="-0.846412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.664983"
                                 y3="0.81028"
                                 z3="-0.851443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.003099"
                                 y3="2.789313"
                                 z3="0.347084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000114"
                                 y3="0.017603"
                                 z3="-0.232658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.264647"
                                 y3="0.882535"
                                 z3="-0.347119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.265928"
                                 y3="0.880104"
                                 z3="-0.349747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.235733"
                                 y3="2.207929"
                                 z3="0.05366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.240186"
                                 y3="2.205584"
                                 z3="0.050683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.000089"
                                 y3="-0.769494"
                                 z3="1.060187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.522918"
                                 y3="0.272438"
                                 z3="-0.794633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.522595"
                                 y3="0.26744"
                                 z3="-0.798239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.421686"
                                 y3="3.139679"
                                 z3="0.166733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.42813"
                                 y3="3.135101"
                                 z3="0.160892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.020775"
                                 y3="-2.119915"
                                 z3="1.367268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.011919"
                                 y3="-2.241474"
                                 z3="2.811527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.01355"
                                 y3="-0.954692"
                                 z3="3.320693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.537342"
                                 y3="-1.796942"
                                 z3="-1.657462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.531997"
                                 y3="-1.8054"
                                 z3="-1.658791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.276085"
                                 y3="-2.41537"
                                 z3="-0.465962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.267959"
                                 y3="-2.42517"
                                 z3="-0.46628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.001613"
                                 y3="-0.732713"
                                 z3="-1.036897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.004447"
                                 y3="3.751717"
                                 z3="0.686723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.124227"
                                 y3="4.106723"
                                 z3="0.614097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.871652"
                                 y3="3.328578"
                                 z3="-0.823141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.221785"
                                 y3="2.687832"
                                 z3="0.773842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.132708"
                                 y3="4.104412"
                                 z3="0.604691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.226881"
                                 y3="2.683663"
                                 z3="0.770178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.879103"
                                 y3="3.31926"
                                 z3="-0.82936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.040823"
                                 y3="-2.927388"
                                 z3="0.638681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.022939"
                                 y3="-3.162248"
                                 z3="3.392031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.028785"
                                 y3="-0.534032"
                                 z3="4.322312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.138714"
                                 y3="-2.565405"
                                 z3="-2.340032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.189506"
                                 y3="-1.097143"
                                 z3="-2.209457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.186465"
                                 y3="-1.107814"
                                 z3="-2.210868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.131554"
                                 y3="-2.573202"
                                 z3="-2.341035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.681558"
                                 y3="-1.627347"
                                 z3="0.190137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.118801"
                                 y3="-3.03439"
                                 z3="-0.827193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.600068"
                                 y3="-3.057664"
                                 z3="0.124731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.58912"
                                 y3="-3.064328"
                                 z3="0.124566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.10869"
                                 y3="-3.047576"
                                 z3="-0.826302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.675825"
                                 y3="-1.637895"
                                 z3="0.189258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO5/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-8-7-9-23-12/h7-9,15,18H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44OOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3121530 0.2022627 0.1691514</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= 16290 NPrTT= 83167 LenC2= 14370 LenP2D= 44847.</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= 272 RedAO= T EigKep= 8.29D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 267 267 267 267 267 MxSgAt= 44 MxSgA2= 44.</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">-1089.41869196188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.55696639168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138274429805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.59945117950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042484787817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.09645172794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.502999451557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.86632081481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.769869086872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88812092314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021800108327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89828557574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010164652604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89908121201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000795636268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89910504777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023835761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89911425848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009210709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89930939656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195138074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89930962623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89930988388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89931008625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89931016221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89931016423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89931016458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89931016463</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">-1089.89931016465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1089.89931016</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">1.084727987776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.600085036785e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.398676852126e+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=699680134.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244306 IEndB=      244306 NGot=   939524096 MDV=   250017035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017035 LenY=   249942610</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=  37128 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523380 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=699448779.</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= 37128 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.85D+02 1.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.37D+02 4.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 7.72D-01 8.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 3.63D-04 1.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 4.31D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 5.78D-12 1.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.59D-15 2.43D-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 625 with 135 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 216.56 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">238.484 -0.325 243.792 -0.141 9.219 167.399</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">407.926 -1.254 477.230 -0.472 49.941 289.157</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">PT5146.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T19:09:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.242552 -0.293256 -0.292953 -0.281849 -0.281909 -0.430659 -0.361152 0.140540 0.141505 0.229167 0.229289 0.404133 0.098552 0.097822 -0.759101 -0.759280 -0.416444 -0.269683 -0.183748 -0.255025 -0.254931 -0.667250 -0.667251 0.301647 0.289317 0.187550 0.266761 0.273305 0.187453 0.273216 0.266953 0.256302 0.248100 0.252415 0.215579 0.231387 0.231320 0.215567 0.250952 0.210840 0.227802 0.228092 0.210717 0.250761</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.242552 -0.293256 -0.292953 -0.281849 -0.281909 -0.141341 -0.059505 0.140540 0.141505 0.229167 0.229289 0.404133 0.098552 0.097822 -0.031486 -0.031659 -0.160142 -0.021583 0.068667 0.191940 0.191956 0.022343 0.022320</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">6.33761871e-03 1.76735108e-01 3.60276020e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.38483615e+02 -3.25142465e-01 2.43792006e+02 -1.41117400e-01 9.21916287e+00 1.67399130e+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">-3.7096 -0.0010 -0.0008 -0.0006 1.8787 6.6099 24.0690 29.0390 35.0840</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">23.9803 29.0285 35.0245 35.8010 40.1262 65.9072 66.0867 76.9178 87.4201 98.5892 103.7752 109.8517 112.2416 117.0306 154.9473 199.7461 208.5661 216.7500 235.8944 239.5798 276.9732 292.8075 323.6961 325.2301 341.0702 369.5873 373.0189 380.2122 386.0515 426.7483 463.8326 553.0920 571.4500 577.8497 593.0143 611.4064 622.5111 630.4073 683.4416 687.9530 712.1021 716.5841 734.4220 740.0285 782.7722 789.4070 811.2022 812.2310 823.7426 838.2052 843.2131 871.3604 872.5511 882.1446 970.6626 972.7521 997.2864 1005.0372 1020.6932 1028.1352 1033.9045 1038.4338 1042.8181 1046.4377 1093.6041 1095.7155 1106.0945 1130.6088 1134.2741 1151.2975 1154.4638 1179.5336 1200.4709 1210.6838 1259.9217 1278.9390 1279.0419 1298.6646 1305.7599 1312.8844 1314.1025 1356.4140 1356.4682 1372.6344 1387.2423 1387.4510 1406.2724 1411.3797 1438.9114 1441.1699 1452.4414 1454.0732 1459.8780 1459.9938 1464.6130 1465.6191 1477.1512 1482.8955 1483.9921 1484.2032 1575.2689 1576.0138 1590.5609 1631.5603 1645.0415 2987.7707 2988.3820 2990.4350 2990.5091 3023.6996 3023.9083 3080.7390 3081.1320 3081.2340 3085.0436 3085.2052 3088.7841 3088.8440 3103.6292 3104.1474 3115.0026 3115.1459 3215.8185 3234.6654 3263.4493 3550.9104</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.6618 4.0106 3.2934 3.2769 3.8752 3.9681 3.6176 4.4577 2.1995 2.8422 3.9942 1.7794 1.4410 2.1138 2.0740 1.3302 2.9587 1.4260 4.9751 5.3040 3.9074 2.7266 3.2075 3.3943 6.6577 4.6028 5.8292 6.5793 5.1553 3.3980 3.7996 3.8271 4.0259 3.0872 3.0770 1.6704 2.8923 5.5586 4.6062 8.2480 4.0651 1.2822 6.4908 4.1326 1.9953 5.9319 1.3333 1.3453 1.9610 3.5410 2.9746 6.0837 1.4281 4.3374 3.3330 1.6636 2.6273 1.6679 1.9970 2.8851 1.5300 1.5388 2.6471 6.1773 2.3202 2.1418 3.5067 1.6614 3.9575 1.6576 1.7278 2.6821 1.7600 2.3583 4.8937 1.1193 1.1136 2.3506 2.2614 2.0777 2.2061 1.3612 1.3594 2.0810 1.2329 1.2333 1.2128 1.1749 1.0537 1.0473 1.1220 1.1071 1.0466 1.0448 1.1174 1.1255 2.4134 4.1303 1.0519 1.1059 7.0645 6.5927 8.6608 4.0933 9.0338 1.0398 1.0398 1.0362 1.0361 1.0588 1.0589 1.0976 1.0853 1.0962 1.0979 1.0979 1.1032 1.1032 1.0965 1.0964 1.1049 1.1049 1.0912 1.0994 1.1081 1.0774</array>
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         </module>
      </module>
   </module>
</module>
