<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177706</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</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="0.5066"
                        y3="-2.4023"
                        z3="0.3818"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.5102"
                        y3="-1.7579"
                        z3="0.5913"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.8222"
                        y3="0.3214"
                        z3="-1.6951"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.5638"
                        y3="1.6223"
                        z3="2.1025"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.3105"
                        y3="-1.8824"
                        z3="-0.1102"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.6746"
                        y3="0.9444"
                        z3="0.2021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4136"
                        y3="-0.5678"
                        z3="-0.8686"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2378"
                        y3="0.8739"
                        z3="-1.3446"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3389"
                        y3="1.9144"
                        z3="-0.2174"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.3921"
                        y3="0.4919"
                        z3="0.4978"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2708"
                        y3="-1.0447"
                        z3="0.0234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3361"
                        y3="1.5279"
                        z3="0.8921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7432"
                        y3="-0.7193"
                        z3="-0.1525"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0724"
                        y3="-0.9400"
                        z3="-0.6995"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2330"
                        y3="-1.4434"
                        z3="0.1629"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.6467"
                        y3="3.2979"
                        z3="-0.7944"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.4835"
                        y3="1.0609"
                        z3="-0.4039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5661"
                        y3="-1.3826"
                        z3="-0.5758"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3450"
                        y3="-0.6791"
                        z3="1.4781"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0695"
                        y3="0.0290"
                        z3="-0.7660"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.8435"
                        y3="0.7354"
                        z3="1.2960"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.4676"
                        y3="-1.2175"
                        z3="-1.7537"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.0271"
                        y3="1.0745"
                        z3="-2.0816"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3119"
                        y3="1.0193"
                        z3="-1.9099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3497"
                        y3="1.9914"
                        z3="0.2548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8612"
                        y3="0.1962"
                        z3="1.4447"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.2747"
                        y3="-0.4688"
                        z3="0.9497"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7549"
                        y3="1.1053"
                        z3="1.7235"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8197"
                        y3="2.4201"
                        z3="1.3095"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.2748"
                        y3="0.0915"
                        z3="-0.9978"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.0396"
                        y3="-1.5407"
                        z3="-1.6180"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.0465"
                        y3="-2.4987"
                        z3="0.4017"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.6359"
                        y3="3.3284"
                        z3="-1.2620"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.9052"
                        y3="3.5757"
                        z3="-1.5512"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.6211"
                        y3="4.0603"
                        z3="-0.0086"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.1085"
                        y3="1.3331"
                        z3="-1.3938"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.9263"
                        y3="1.9564"
                        z3="0.0451"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.2924"
                        y3="0.3405"
                        z3="-0.5626"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.3339"
                        y3="-1.9265"
                        z3="-0.0122"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.4787"
                        y3="-1.8576"
                        z3="-1.5596"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.4170"
                        y3="-0.6666"
                        z3="2.0535"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.0846"
                        y3="-1.1808"
                        z3="2.1169"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.5099"
                        y3="-2.9329"
                        z3="-0.4332"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.0267"
                        y3="1.8909"
                        z3="0.0872"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.8488"
                        y3="-2.6686"
                        z3="0.5634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</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/C15H24N2O4/c1-8-3-9(2)15(17-21)11(4-8)12(18)5-10-6-13(19)16-14(20)7-10/h8-12,16,18,21H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,8,14,18,19,9,10,15,7,11,20,21,13,6,5,1,3,4,2/E:(6,7)(13,14)(19,20)/CRV:13.3,14.3,15.3,17.2,19.1,20.1/rA:45OOO1O1N2NCCCCCCC3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;s7;s8;;s1s7;s9s10;s5s7s10;s11;s14;s9;s10;s15;s15;s3s6s18;s4s6s19;s7;s8;s8;s9;s10;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3341.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=000177706.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000177706</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 2 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 43 5 45 20 21 13 20 21 44 8 11 13 22 9 23 24 12 16 25 12 13 17 26 14 27 28 29 15 30 31 18 19 32 33 34 35 36 37 38 20 39 40 21 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4238 0.9725 1.3953 0.972 1.231 1.231 1.2948 1.3896 1.3896 1.0164 1.5284 1.5261 1.5178 1.0993 1.5373 1.0984 1.0945 1.541 1.5303 1.0988 1.531 1.5202 1.5258 1.0973 1.529 1.0907 1.0989 1.0973 1.5311 1.0927 1.098 1.5253 1.5253 1.0979 1.0946 1.0953 1.0952 1.093 1.0953 1.0948 1.5107 1.0968 1.096 1.5108 1.092 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">11 5 2 20 20 21 8 8 8 11 11 13 7 7 7 9 9 23 8 8 8 12 12 16 12 12 12 13 13 17 1 1 1 7 7 14 9 9 9 10 10 28 5 5 7 11 11 11 15 15 30 14 14 14 18 18 19 9 9 9 33 33 34 10 10 10 36 36 37 15 15 15 20 20 39 15 15 15 21 21 41 3 3 6 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">43 45 13 21 44 44 11 13 22 13 22 22 9 23 24 23 24 24 12 16 25 16 25 25 13 17 26 17 26 26 7 14 27 14 27 27 10 28 29 28 29 29 7 10 10 15 30 31 30 31 31 18 19 32 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 6 18 18 6 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">108.05 101.6238 108.2399 128.264 115.864 115.8642 112.9958 109.9903 108.2033 110.4279 108.8262 106.1324 113.7352 107.3731 112.5482 108.7303 110.1456 103.7144 113.6217 110.4056 107.6565 111.5962 106.9011 106.2454 110.7871 113.1561 104.7721 110.4661 109.6889 107.7383 108.7281 109.257 106.8031 111.1061 109.1898 111.6238 115.5075 107.3924 110.801 107.423 110.1319 104.9501 119.2691 120.9788 119.7515 112.1546 110.8822 109.3787 108.8894 108.2981 107.0751 112.1247 112.1233 108.0455 109.4781 106.9842 107.8522 111.5951 110.7109 110.7403 108.0328 107.9537 107.6603 112.5007 110.5993 111.6418 107.8408 106.6246 107.3816 112.9207 110.0718 110.3505 107.1451 108.5744 107.5878 112.9204 113.434 108.7841 109.4635 105.9938 105.7222 122.8952 121.3818 115.6654 122.9077 121.3745 115.6608</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">43 43 43 45 2 2 21 21 44 44 20 20 44 44 11 11 11 13 13 13 22 22 22 8 8 8 13 13 13 22 22 22 8 8 11 11 22 22 7 7 7 23 23 23 24 24 24 8 8 8 16 16 16 25 25 25 8 8 8 12 12 12 25 25 25 13 13 13 17 17 17 26 26 26 12 12 17 17 26 26 12 12 12 13 13 13 26 26 26 1 1 1 7 7 7 27 27 27 11 11 11 30 30 30 31 31 31 14 14 14 19 19 19 32 32 32 14 14 14 18 18 18 32 32 32 15 15 39 39 40 40 15 15 41 41 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 2 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">11 11 11 5 13 13 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">7 14 27 13 7 10 3 18 3 18 4 19 4 19 9 23 24 9 23 24 9 23 24 1 14 27 1 14 27 1 14 27 5 10 5 10 5 10 12 16 25 12 16 25 12 16 25 10 28 29 10 28 29 10 28 29 33 34 35 33 34 35 33 34 35 9 28 29 9 28 29 9 28 29 5 7 5 7 5 7 36 37 38 36 37 38 36 37 38 15 30 31 15 30 31 15 30 31 18 19 32 18 19 32 18 19 32 20 39 40 20 39 40 20 39 40 21 41 42 21 41 42 21 41 42 3 6 3 6 3 6 4 6 4 6 4 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-62.0995 59.3135 -179.8054 -179.9037 179.7336 0.0018 179.5051 2.2328 -1.5589 -178.8313 -179.5245 -2.2367 1.5395 178.8274 67.3102 -172.3504 -58.8423 -56.5971 63.7423 177.2504 -172.1203 -51.7809 61.7272 178.3941 58.1193 -65.4255 -57.9394 -178.2142 58.241 58.1802 -62.0946 174.3607 -154.6417 25.0934 79.9713 -100.2936 -37.8167 141.9184 33.8533 160.1037 -84.324 -85.7185 40.5318 156.1041 161.262 -72.4877 43.0847 20.6023 -99.2068 146.7026 -105.0174 135.1735 21.0828 139.2143 19.4052 -94.6854 -65.3648 55.0058 174.345 62.0126 -177.6168 -58.2777 178.1815 -61.4479 57.8913 -50.4563 69.3361 -176.8969 74.2329 -165.9747 -52.2077 -168.6718 -48.8794 64.8876 -153.769 26.5005 80.0293 -99.7012 -38.5867 141.6828 -67.6939 52.9672 172.4704 57.1693 177.8304 -62.6663 176.9674 -62.3715 57.1317 58.7086 -179.3223 -61.4612 178.6696 -59.3613 58.4998 -59.1885 62.7805 -179.3583 -178.0723 58.297 -60.4206 58.8286 -64.8021 176.4803 -57.2762 179.093 60.3754 -71.3944 168.9186 50.3213 53.706 -65.9811 175.4216 170.3232 50.6362 -67.9612 71.3909 -53.8886 -171.2351 -53.7102 -178.9898 63.6638 -169.7775 64.943 -52.4035 153.9815 -28.7013 -84.6599 92.6574 31.2697 -151.413 -153.9574 28.7095 -26.5568 156.1101 87.0379 -90.2952</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 13587 LenP2D= 43363.</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= 258 RedAO= T EigKep= 1.02D-03 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 19 out of a maximum of 270</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="129">0.00244 0.00307 0.00324 0.00367 0.00373 0.00424 0.00516 0.00700 0.00725 0.00781 0.00965 0.01342 0.01396 0.01449 0.01807 0.01830 0.02264 0.02451 0.02720 0.03384 0.03476 0.03596 0.03707 0.04144 0.04286 0.04399 0.04458 0.04545 0.04697 0.04730 0.04744 0.04822 0.04886 0.04906 0.04960 0.05224 0.05279 0.05447 0.05488 0.05516 0.05596 0.05722 0.05876 0.05984 0.06256 0.06458 0.07735 0.08301 0.08499 0.08667 0.08864 0.09084 0.09328 0.09681 0.10409 0.10797 0.11857 0.13475 0.14921 0.15122 0.15687 0.15890 0.15986 0.15999 0.16003 0.16012 0.16025 0.16265 0.16487 0.16605 0.16979 0.18175 0.19002 0.19723 0.20671 0.20740 0.22567 0.23357 0.23740 0.24478 0.24850 0.25372 0.26543 0.27114 0.28256 0.28712 0.28906 0.29044 0.29378 0.29432 0.29555 0.29768 0.30274 0.30577 0.30812 0.31963 0.32370 0.33430 0.33742 0.33805 0.33836 0.33890 0.33911 0.33961 0.33966 0.33979 0.34047 0.34083 0.34129 0.34209 0.34221 0.34243 0.34276 0.34311 0.34367 0.34532 0.34610 0.34772 0.35241 0.43277 0.44752 0.44978 0.46464 0.49757 0.52979 0.53822 0.74521 0.87871 0.90573</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.39733855D-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">0.00110780 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="270">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</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">0.000052 0.000010 0.005537 0.001108</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">-1.241585e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 43 5 45 20 21 13 20 21 44 8 11 13 22 9 23 24 12 16 25 12 13 17 26 14 27 28 29 15 30 31 18 19 32 33 34 35 36 37 38 20 39 40 21 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4687 1.0049 1.4758 0.9917 1.2594 1.2598 1.319 1.4155 1.4162 1.0282 1.5472 1.5693 1.5326 1.1087 1.5552 1.1077 1.1056 1.5657 1.5467 1.1096 1.5543 1.5205 1.5574 1.1073 1.5403 1.1131 1.1075 1.1074 1.5521 1.1078 1.1083 1.5481 1.5491 1.1035 1.1064 1.1066 1.1056 1.1033 1.1055 1.1038 1.5253 1.1094 1.1036 1.5221 1.1007 1.1094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">11 5 2 20 20 21 8 8 8 11 11 13 7 7 7 9 9 23 8 8 8 12 12 16 12 12 12 13 13 17 1 1 1 7 7 14 9 9 9 10 10 28 5 5 7 11 11 11 15 15 30 14 14 14 18 18 19 9 9 9 33 33 34 10 10 10 36 36 37 15 15 15 20 20 39 15 15 15 21 21 41 3 3 6 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">43 45 13 21 44 44 11 13 22 13 22 22 9 23 24 23 24 24 12 16 25 16 25 25 13 17 26 17 26 26 7 14 27 14 27 27 10 28 29 28 29 29 7 10 10 15 30 31 30 31 31 18 19 32 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 6 18 18 6 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">107.9642 102.1347 111.761 127.8234 115.9924 116.1666 115.3175 109.661 108.9135 109.2145 104.9717 108.4947 114.414 107.9798 109.7938 109.0983 109.5791 105.5903 111.9629 110.2297 107.7819 112.3704 106.9928 107.2293 110.0119 114.1839 108.1195 111.149 106.8795 106.1214 109.3291 106.6932 109.2086 113.0439 108.8383 109.6585 115.9124 109.0298 109.5682 107.6548 108.229 105.9827 114.5184 125.2331 120.1564 113.1189 109.1383 108.5901 110.2622 108.1894 107.3634 111.1398 113.1722 106.85 108.6891 109.235 107.627 110.9683 111.2637 111.124 107.763 107.8107 107.7503 112.4885 109.5129 110.2636 107.9435 108.2814 108.232 113.4868 109.9189 112.157 107.1838 107.1273 106.6117 112.9189 112.1211 109.3669 108.2385 107.4462 106.4448 119.9074 124.2843 115.8053 119.8992 124.8036 115.2915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">43 43 43 45 2 2 21 21 44 44 20 20 44 44 11 11 11 13 13 13 22 22 22 8 8 8 13 13 13 22 22 22 8 8 11 11 22 22 7 7 7 23 23 23 24 24 24 8 8 8 16 16 16 25 25 25 8 8 8 12 12 12 25 25 25 13 13 13 17 17 17 26 26 26 12 12 17 17 26 26 12 12 12 13 13 13 26 26 26 1 1 1 7 7 7 27 27 27 11 11 11 30 30 30 31 31 31 14 14 14 19 19 19 32 32 32 14 14 14 18 18 18 32 32 32 15 15 39 39 40 40 15 15 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 2 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">11 11 11 5 13 13 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">7 14 27 13 7 10 3 18 3 18 4 19 4 19 9 23 24 9 23 24 9 23 24 1 14 27 1 14 27 1 14 27 5 10 5 10 5 10 12 16 25 12 16 25 12 16 25 10 28 29 10 28 29 10 28 29 33 34 35 33 34 35 33 34 35 9 28 29 9 28 29 9 28 29 5 7 5 7 5 7 36 37 38 36 37 38 36 37 38 15 30 31 15 30 31 15 30 31 18 19 32 18 19 32 18 19 32 20 39 40 20 39 40 20 39 40 21 41 42 21 41 42 21 41 42 3 6 3 6 3 6 4 6 4 6 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">32.9898 155.5549 -85.9945 -179.6754 -177.8107 -1.3135 -179.3805 1.2189 -0.9756 179.6238 177.1062 -3.7229 -1.2964 177.8746 67.1875 -171.1391 -56.4878 -56.5669 65.1064 179.7577 -175.1544 -53.481 61.1703 170.8055 52.1195 -69.9809 -65.2054 176.1086 54.0082 50.9582 -67.7278 170.1718 -162.4465 20.8623 70.2946 -106.3967 -43.6002 139.7086 36.3943 162.2657 -81.0101 -84.6637 41.2076 157.9318 160.1847 -73.944 42.7802 18.8004 -102.817 141.6063 -105.8912 132.4914 16.9146 136.6767 15.0593 -100.5174 -65.9082 54.0733 174.1433 59.7326 179.714 -60.216 177.024 -62.9946 57.0754 -51.9711 70.3764 -175.4788 73.795 -163.8575 -49.7126 -168.3509 -46.0034 68.1415 -145.5085 30.8054 87.0196 -96.6664 -28.3537 147.9603 -63.6179 56.4123 175.4024 61.5489 -178.421 -59.4309 177.3907 -62.5791 56.411 47.3901 170.5341 -72.7221 167.5944 -69.2616 47.4822 -70.7658 52.3782 169.122 -178.304 59.0666 -59.215 59.1758 -63.4537 178.2647 -57.9631 179.4075 61.1259 -72.0131 167.9812 49.5644 53.1684 -66.8372 174.746 170.3367 50.331 -68.0858 68.3127 -54.2801 -172.1066 -55.6683 -178.261 63.9125 -173.8581 63.5492 -54.2774 153.6432 -26.9857 -84.8098 94.5613 29.2961 -151.3328 -149.0976 31.7777 -24.3618 156.5135 90.2203</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.5066"
                                 y3="-2.4023"
                                 z3="0.3818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.5102"
                                 y3="-1.7579"
                                 z3="0.5913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.8222"
                                 y3="0.3214"
                                 z3="-1.6951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.5638"
                                 y3="1.6223"
                                 z3="2.1025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.3105"
                                 y3="-1.8824"
                                 z3="-0.1102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.6746"
                                 y3="0.9444"
                                 z3="0.2021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4136"
                                 y3="-0.5678"
                                 z3="-0.8686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2378"
                                 y3="0.8739"
                                 z3="-1.3446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.3389"
                                 y3="1.9144"
                                 z3="-0.2174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.3921"
                                 y3="0.4919"
                                 z3="0.4978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2708"
                                 y3="-1.0447"
                                 z3="0.0234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3361"
                                 y3="1.5279"
                                 z3="0.8921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7432"
                                 y3="-0.7193"
                                 z3="-0.1525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.0724"
                                 y3="-0.9400"
                                 z3="-0.6995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.2330"
                                 y3="-1.4434"
                                 z3="0.1629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.6467"
                                 y3="3.2979"
                                 z3="-0.7944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.4835"
                                 y3="1.0609"
                                 z3="-0.4039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.5661"
                                 y3="-1.3826"
                                 z3="-0.5758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3450"
                                 y3="-0.6791"
                                 z3="1.4781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.0695"
                                 y3="0.0290"
                                 z3="-0.7660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.8435"
                                 y3="0.7354"
                                 z3="1.2960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.4676"
                                 y3="-1.2175"
                                 z3="-1.7537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.0271"
                                 y3="1.0745"
                                 z3="-2.0816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.3119"
                                 y3="1.0193"
                                 z3="-1.9099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3497"
                                 y3="1.9914"
                                 z3="0.2548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.8612"
                                 y3="0.1962"
                                 z3="1.4447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.2747"
                                 y3="-0.4688"
                                 z3="0.9497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.7549"
                                 y3="1.1053"
                                 z3="1.7235">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.8197"
                                 y3="2.4201"
                                 z3="1.3095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.2748"
                                 y3="0.0915"
                                 z3="-0.9978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.0396"
                                 y3="-1.5407"
                                 z3="-1.6180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.0465"
                                 y3="-2.4987"
                                 z3="0.4017">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.6359"
                                 y3="3.3284"
                                 z3="-1.2620">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.9052"
                                 y3="3.5757"
                                 z3="-1.5512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.6211"
                                 y3="4.0603"
                                 z3="-0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.1085"
                                 y3="1.3331"
                                 z3="-1.3938">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.9263"
                                 y3="1.9564"
                                 z3="0.0451">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.2924"
                                 y3="0.3405"
                                 z3="-0.5626">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.3339"
                                 y3="-1.9265"
                                 z3="-0.0122">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.4787"
                                 y3="-1.8576"
                                 z3="-1.5596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.4170"
                                 y3="-0.6666"
                                 z3="2.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.0846"
                                 y3="-1.1808"
                                 z3="2.1169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.5099"
                                 y3="-2.9329"
                                 z3="-0.4332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.0267"
                                 y3="1.8909"
                                 z3="0.0872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.8488"
                                 y3="-2.6686"
                                 z3="0.5634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O4/c1-8-3-9(2)15(17-21)11(4-8)12(18)5-10-6-13(19)16-14(20)7-10/h8-12,16,18,21H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,8,14,18,19,9,10,15,7,11,20,21,13,6,5,1,3,4,2/E:(6,7)(13,14)(19,20)/CRV:13.3,14.3,15.3,17.2,19.1,20.1/rA:45OOO1O1N2NCCCCCCC3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;s7;s8;;s1s7;s9s10;s5s7s10;s11;s14;s9;s10;s15;s15;s3s6s18;s4s6s19;s7;s8;s8;s9;s10;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1942 -1.9470 -1.0151</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4994</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.7188 -122.2436 -135.2324</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4855 -7.3319 -0.9038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3205 8.1546 -4.8341 6.4855 -7.3319 -0.9038</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">71.7293 -39.9784 3.2387 -0.3745 -51.7516 68.3643 27.5465 -24.5829 -14.8005 8.3310</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6798.3870 -1801.3519 -908.4277 -211.1805 -290.2059 -167.6870 30.8595 -3.2014 -12.1227 -1191.4291 -1396.5101 -480.0522 -33.4334 62.1622 31.0092</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>
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                                 id="a1"
                                 x3="0.354947"
                                 y3="-2.417684"
                                 z3="0.266988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.328901"
                                 y3="-1.980775"
                                 z3="0.979048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.940335"
                                 y3="0.636057"
                                 z3="-1.507081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.729052"
                                 y3="1.166416"
                                 z3="2.527218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.112025"
                                 y3="-1.909338"
                                 z3="0.147088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.830229"
                                 y3="0.813907"
                                 z3="0.518613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.450937"
                                 y3="-0.515756"
                                 z3="-0.884964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.351265"
                                 y3="0.92214"
                                 z3="-1.447279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.412546"
                                 y3="2.040168"
                                 z3="-0.367901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.440221"
                                 y3="0.569834"
                                 z3="0.481191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.232643"
                                 y3="-0.980894"
                                 z3="-0.012053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.396726"
                                 y3="1.678306"
                                 z3="0.794792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a13"
                                 x3="2.740582"
                                 y3="-0.662484"
                                 z3="-0.069992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.123583"
                                 y3="-0.780417"
                                 z3="-0.714168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.293278"
                                 y3="-1.50849"
                                 z3="0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.751082"
                                 y3="3.399196"
                                 z3="-1.024197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.594772"
                                 y3="1.027869"
                                 z3="-0.458329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.624308"
                                 y3="-1.311891"
                                 z3="-0.765298">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.49176"
                                 y3="-1.049882"
                                 z3="1.466751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.189104"
                                 y3="0.100264"
                                 z3="-0.649962">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.993749"
                                 y3="0.382832"
                                 z3="1.576927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.486485"
                                 y3="-1.231001"
                                 z3="-1.731405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.181594"
                                 y3="1.066483"
                                 z3="-2.16616">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.423648"
                                 y3="1.029166"
                                 z3="-2.039332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.401821"
                                 y3="2.134306"
                                 z3="0.080248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.919421"
                                 y3="0.268773"
                                 z3="1.432982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.243576"
                                 y3="-0.419023"
                                 z3="0.948719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.810482"
                                 y3="1.348501"
                                 z3="1.674681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.942406"
                                 y3="2.587099"
                                 z3="1.115191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.336224"
                                 y3="0.304115"
                                 z3="-0.790534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.048866"
                                 y3="-1.176336"
                                 z3="-1.74668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.038933"
                                 y3="-2.582089"
                                 z3="0.017639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.773607"
                                 y3="3.391048"
                                 z3="-1.44672">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="1.048106"
                                 y3="3.634247"
                                 z3="-1.845902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.69602"
                                 y3="4.222003"
                                 z3="-0.287787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.234965"
                                 y3="1.310233"
                                 z3="-1.462395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.102053"
                                 y3="1.906341"
                                 z3="-0.018801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.338682"
                                 y3="0.220335"
                                 z3="-0.571537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.394024"
                                 y3="-2.006072"
                                 z3="-0.369732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.522136"
                                 y3="-1.534173"
                                 z3="-1.841435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.566907"
                                 y3="-1.137224"
                                 z3="2.057156">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.241153"
                                 y3="-1.703618"
                                 z3="1.958443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.332864"
                                 y3="-2.637233"
                                 z3="0.339172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.204495"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.47876"
                                 y3="-2.95882"
                                 z3="1.045673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O4/c1-8-3-9(2)15(17-21)11(4-8)12(18)5-10-6-13(19)16-14(20)7-10/h8-12,16,18,21H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,8,14,18,19,9,10,15,7,11,20,21,13,6,5,1,3,4,2/E:(6,7)(13,14)(19,20)/CRV:13.3,14.3,15.3,17.2,19.1,20.1/rA:45OOO1O1N2NCCCCCCC3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;s7;s8;;s1s7;s9s10;s5s7s10;s11;s14;s9;s10;s15;s15;s3s6s18;s4s6s19;s7;s8;s8;s9;s10;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.060816 0.000000 6.364956 9.947229 0.000000 5.240750 7.881392 4.631050 0.000000 2.806113 1.475821 8.605568 7.017368 0.000000 5.293598 8.636761 2.316766 2.317617 7.466523 0.000000 2.479016 3.728739 6.523960 5.651991 2.401336 5.623944 0.000000 3.884042 4.814591 6.298384 5.701340 3.695882 5.542952 1.547150 0.000000 4.625370 5.146589 6.605176 5.128156 4.330362 5.456767 2.607983 1.555249 0.000000 4.300007 2.746492 8.613438 6.527025 2.523020 7.274641 2.646154 2.864760 2.644675 0.000000 1.468736 4.331440 5.622218 4.453142 3.029550 4.473236 1.569258 2.633008 3.262762 3.596749 0.000000 4.607014 4.141995 7.759985 5.434789 3.715153 6.292728 2.920617 2.586824 1.565698 1.554329 3.522159 0.000000 2.980862 2.315412 7.921358 6.325130 1.318991 6.760306 1.532610 2.517568 3.026013 1.520495 2.528735 2.519005 0.000000 2.414406 5.834159 4.147614 4.107831 4.467280 3.374544 2.593718 3.092091 3.808878 4.907175 1.540294 4.551358 3.919265 0.000000 2.812610 6.710735 3.725403 3.705349 5.422129 2.832709 3.973489 4.613735 5.144101 6.117479 2.580462 5.725626 5.104942 1.552078 0.000000 6.119841 6.293030 7.255561 6.137545 5.603981 6.341531 3.928908 2.544536 1.546703 3.622799 4.745028 2.585931 4.287991 5.082223 6.441437 0.000000 5.511265 3.344948 9.600607 7.910189 3.345482 8.484152 3.528242 3.392571 3.340583 1.557396 4.823118 2.612430 2.538921 6.002911 7.354510 3.745661 0.000000 4.257095 8.169680 2.465091 4.217127 6.824044 2.491957 5.138703 5.496573 6.063342 7.416346 3.943730 6.901305 6.435604 2.557089 1.548113 7.152356 8.551140 0.000000 3.378469 6.901146 4.204949 2.468375 5.820874 2.482775 4.621766 5.210497 5.306407 6.227616 3.100643 5.638425 5.467088 2.588615 1.549120 6.633312 7.631639 2.516617 0.000000 5.275344 8.918565 1.259395 3.655531 7.614478 1.415502 5.678448 5.657463 5.934751 7.727005 4.596485 6.924644 6.995620 3.190164 2.570073 6.805058 8.834798 1.525281 2.946912 0.000000 4.557696 7.717855 3.655739 1.259810 6.676747 1.416176 5.159807 5.321261 5.093580 6.529286 3.846324 5.598858 6.057027 3.178016 2.559894 6.194975 7.883146 2.959006 1.522104 2.543178 0.000000 2.584989 3.998504 6.696286 6.454009 2.575122 6.124677 1.108738 2.176012 3.544736 3.457697 2.142626 3.959075 2.157837 2.837297 4.166882 4.691363 4.047797 5.201934 5.107586 5.929090 5.798449 0.000000 4.625610 4.877401 7.165299 6.793543 3.882309 6.588915 2.163053 1.107732 2.184773 2.973091 3.553919 3.031146 2.774115 4.055060 5.599029 2.632674 2.956621 6.428652 6.286277 6.619534 6.423570 2.439389 0.000000 4.147844 5.781121 5.404640 5.550832 4.543414 4.968388 2.185102 1.105647 2.189458 3.957744 2.861239 3.513785 3.479679 2.724807 4.240527 2.899935 4.460701 4.846613 5.011453 4.906189 5.017338 2.516505 1.762910 0.000000 4.556060 5.758792 5.770874 4.089846 4.868339 4.454869 3.009170 2.168900 1.109624 3.440959 3.121156 2.167523 3.648891 3.384311 4.532095 2.154125 4.369795 5.366650 4.520426 5.074162 4.103365 3.972892 3.058461 2.390488 0.000000 4.613250 2.331136 9.342063 6.797449 2.655104 7.822424 3.475885 3.913849 3.558855 1.107329 4.152365 2.170869 2.125049 5.580586 6.618796 4.531995 2.146948 8.014910 6.545474 8.373484 6.915609 4.264017 4.075563 4.985539 4.205189 0.000000 2.114664 4.373770 5.832416 3.720457 3.330412 4.277966 2.197606 2.960827 3.024500 3.378602 1.113059 3.009741 2.707782 2.182870 2.919211 4.554533 4.796476 4.323841 2.854541 4.740685 3.393802 3.063852 3.957917 3.325376 2.701624 3.770863 0.000000 4.276018 4.232070 7.496980 4.622482 3.826365 5.782724 3.186928 3.184226 2.192921 2.164900 3.280355 1.107547 2.820112 4.341386 5.273169 3.390107 3.522047 6.524426 4.929985 6.554166 4.901296 4.284883 3.869021 3.977334 2.268046 2.381566 2.471104 0.000000 5.697565 4.775602 8.533491 6.014781 4.602601 7.026286 3.981558 3.445296 2.199811 2.172356 4.619964 1.107396 3.464849 5.587395 6.740096 2.579871 2.763599 7.865119 6.548387 7.756194 6.349010 4.980030 3.695723 4.326929 2.780414 2.535781 4.043286 1.768730 0.000000 3.374404 6.359700 3.689612 3.700137 5.056226 2.862483 2.906781 2.834761 3.278450 4.949981 2.172240 4.282123 4.251334 1.107817 2.197074 4.377852 5.984221 2.801328 2.874701 2.863606 2.891100 3.348060 3.853387 2.276477 2.669955 5.706758 2.458393 4.131560 5.210612 0.000000 2.750726 6.082523 4.299500 5.155358 4.629974 4.102267 2.725424 3.202167 4.278490 5.307016 2.165501 5.145889 4.175553 1.108339 2.170560 5.412688 6.194273 2.759418 3.524780 3.562807 4.154509 2.535987 3.955005 2.667992 4.050001 6.073094 3.083684 5.124099 6.187406 1.785644 0.000000 2.412439 6.468012 4.593405 4.563501 5.196317 3.872015 4.154951 5.091074 5.781574 6.338029 2.779345 6.199194 5.151342 2.149285 1.103450 7.157192 7.567323 2.177110 2.156997 3.501992 3.483362 4.160909 5.991151 4.830796 5.310892 6.755190 3.279575 5.745721 7.262152 3.078492 2.463573 0.000000 6.521356 6.095881 8.191368 7.142858 5.545163 7.356279 4.162708 2.849310 2.200276 3.481445 5.256296 2.846032 4.281073 5.755506 7.195351 1.106413 3.142956 7.969648 7.478921 7.742314 7.173158 4.806357 2.504332 3.384078 3.088107 4.399338 5.162928 3.852630 2.690392 5.181742 5.963411 7.809177 0.000000 6.447530 7.090305 6.705622 6.283414 6.242043 6.110924 4.278808 2.757958 2.204176 4.530806 5.032645 3.552147 4.947750 5.048397 6.404809 1.106627 4.614912 6.889372 6.741319 6.430216 6.214825 4.886300 2.825027 2.685854 2.525384 5.506537 4.988604 4.266188 3.667828 4.229493 5.248699 7.186475 1.787693 0.000000 6.796447 6.856485 7.641131 6.069771 6.307735 6.542539 4.781531 3.514594 2.201631 4.119697 5.411806 2.851904 4.999676 5.758139 6.988284 1.105596 4.316752 7.691417 6.957634 7.194066 6.341161 5.644749 3.704237 3.857596 2.483723 4.851040 5.017735 3.481580 2.488923 4.979669 6.229352 7.767806 1.787402 1.786889 0.000000 5.651784 4.098804 9.200143 8.027155 3.770552 8.319740 3.379122 2.909737 3.113964 2.226507 4.834391 2.934194 2.839644 5.800405 7.259686 3.274975 1.103331 8.314424 7.707066 8.549211 7.896319 3.752915 2.184269 3.864970 4.213293 3.093124 4.973427 3.964950 3.153576 5.701036 5.846598 7.530103 2.542755 3.962851 4.037865 0.000000 6.427588 4.086947 10.231234 8.267762 4.306638 9.014869 4.466255 4.132506 3.708402 2.190417 5.661036 2.834206 3.489703 6.816212 8.145695 3.803741 1.105546 9.330790 8.283242 9.486088 8.391033 5.084118 3.720967 5.171021 4.706799 2.487553 5.472495 3.743462 2.532477 6.679379 7.093819 8.434512 3.108853 4.770581 4.127433 1.786380 0.000000 5.700868 2.875563 10.329872 8.694003 3.163848 9.252550 3.969210 4.142336 4.332183 2.198759 5.275189 3.556352 2.789452 6.540850 7.846197 4.814658 1.103779 9.095079 8.190476 9.528866 8.606493 4.276809 3.636756 5.192899 5.334858 2.456572 5.355377 4.332026 3.766797 6.679024 6.643224 7.913906 4.171207 5.629196 5.418750 1.788770 1.790007 0.000000 4.809112 8.826622 2.927946 4.607509 7.524442 3.009868 6.053931 6.537880 7.077310 8.290642 4.752364 7.813133 7.266201 3.509509 2.190378 8.210212 9.487418 1.109424 2.811687 2.134754 3.384836 6.085662 7.477064 5.933818 6.351798 8.805571 5.075862 7.343615 8.782108 3.855409 3.711405 2.455261 9.036799 7.975529 8.711157 9.308664 10.276458 9.986150 0.000000 4.500867 8.354241 2.613997 5.196854 6.935925 3.343385 5.165604 5.471643 6.268836 7.635172 4.213208 7.232057 6.566543 2.755347 2.214333 7.267244 8.623297 1.103593 3.498615 2.129751 3.954656 5.018995 6.277053 4.709467 5.705089 8.327617 4.817583 7.007831 8.216862 3.043338 2.500818 2.598879 8.003124 6.899254 7.923164 8.270848 9.462334 9.121680 1.774481 0.000000 2.921951 6.052639 5.218077 2.622651 5.112428 3.361049 4.260244 5.003775 4.985365 5.519877 2.746715 5.023063 4.827483 2.829149 2.212582 6.409594 6.998684 3.497093 1.100708 3.966836 2.139409 4.866743 6.061681 5.043488 4.299647 5.697913 2.241048 4.210923 5.923832 3.200002 3.839149 2.543634 7.184877 6.696200 6.698266 7.213806 7.618917 7.512666 3.825869 4.379440 0.000000 4.037678 7.638177 4.513442 2.970329 6.609554 2.959400 5.613528 6.291570 6.409737 7.210521 4.058625 6.676615 6.401536 3.532599 2.184102 7.736748 8.643121 2.778313 1.109379 3.310042 2.135424 6.015722 7.354726 6.072980 5.615028 7.445822 3.848775 5.908889 7.573489 3.900849 4.337290 2.446174 8.586507 7.833491 8.033319 8.756584 9.303246 9.149644 2.615528 3.814018 1.770211 0.000000 1.004855 3.133148 7.312735 5.979502 1.931875 6.212897 2.452166 3.982572 4.731213 3.840104 2.019233 4.468027 2.459414 3.254446 3.812834 6.202593 4.970817 5.248803 4.291720 6.242148 5.419631 2.507663 4.551323 4.463904 4.868415 4.041234 2.545299 4.230576 5.521455 4.129382 3.486781 3.387541 6.450218 6.647338 6.897396 5.220184 5.914304 5.004165 5.805011 5.435330 3.689195 4.941185 0.000000 6.198392 9.328517 2.499710 2.503401 8.201152 1.028166 6.276606 5.979926 5.705704 7.738956 5.255180 6.604813 7.388321 4.207861 3.840022 6.383973 8.893146 3.417459 3.410768 2.082405 2.084916 6.841234 6.993350 5.377139 4.649575 8.303404 4.969312 6.125254 7.212321 3.506395 4.911175 4.893991 7.449945 6.085768 6.451228 8.699042 9.327884 9.738218 3.900750 4.161225 4.187228 3.851963 7.080806 0.000000 4.231432 0.991700 10.399954 8.435941 1.943408 9.140599 4.343229 5.572960 6.032391 3.721371 4.802134 5.089278 3.088548 6.263284 7.004032 7.221424 4.262531 8.464733 7.239440 9.346927 8.202881 4.432970 5.638786 6.470334 6.594953 3.298518 4.939307 5.105719 5.755209 6.916100 6.444311 6.609017 7.031386 7.974906 7.815752 4.957282 5.019102 3.669041 9.035342 8.624346 6.394638 7.874373 3.240251 9.896815 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4931288 0.1694532 0.1506873</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= 249 250 251 251 251 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 13499 LenP2D= 42755.</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= 258 RedAO= T EigKep= 1.15D-03 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 249 249 250 250 250 MxSgAt= 45 MxSgA2= 45.</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">-994.545210982683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.713274206358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168063223675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.877097082950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163822876591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.827644928560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.049452154389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.985936693558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.158291764998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.071786991398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085850297840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.079703667652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007916676254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080099990655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396323002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080129597413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029606758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080139228785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009631373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080726269496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000587040710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080729502508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003233013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080727509700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001992809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080730002130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002492430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080730063434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080730066003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080730066158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080730066183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.080730066208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-995.080730066</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.917968940828e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.989935302907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.169959751656e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221428 IEndB=      221428 NGot=   402653184 MDV=   402515219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515219 LenY=   402448214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.69815300e-01 -7.65993927e-01 -3.99371585e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 8 7 7 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003546029 -0.018391844 0.028878571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039125332 -0.004293959 0.021349283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024715092 0.019826141 -0.028788587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005182789 0.037604420 0.021235817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027666500 -0.013510680 -0.024659738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003977547 0.014980372 -0.002925243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012786839 0.003504610 -0.002710669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011386017 0.004296894 -0.004673494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003899859 0.008313497 -0.001290091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008696672 0.005214900 0.004284485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004543994 0.008782119 -0.015842407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008513917 -0.004808576 0.002604339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009511766 0.024696101 0.002150058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006784656 0.002180333 0.005362250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002476533 -0.010798820 0.003522435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002244283 0.002189637 -0.001241501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009743642 0.002098538 -0.005862871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005198941 -0.000241437 0.000233416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006843527 -0.004323154 0.000098375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012316662 -0.027337075 0.011105088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006985596 -0.032754577 -0.002108974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004365226 -0.006554787 -0.005079205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005905039 0.001914289 -0.003838056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007165673 -0.000957298 -0.001342658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007216200 0.000379817 0.003460217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005261240 -0.006920297 0.001718408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000442183 0.001468417 0.007002018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001747191 -0.002887240 0.006336297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003704044 0.005388269 -0.000184076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000365396 0.008222191 -0.002917450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002445214 -0.003009822 -0.007337570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003738753 -0.004507385 0.002301433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006571069 -0.000053537 -0.002996807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004272147 0.003064079 -0.006000807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024986 0.005150922 0.004378916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003665515 0.003360662 -0.006062277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002313909 0.006229929 0.002982030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003504970 -0.005124462 0.000900006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005523029 -0.004437019 0.002858263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003265325 -0.000495428 -0.004964774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003648213 0.002029949 0.002241610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004508358 -0.003657942 0.005273016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004213751 -0.011335057 -0.012057184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004273175 0.010007902 -0.000941661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011219721 -0.014503592 0.003549772</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039125332</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010526137</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114181985151</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114226430651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044445501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114225826789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000603862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114603931168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378104379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114605269065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001337896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114604400453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000868612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114606749537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002349084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114606763453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114606765661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114606765994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114606766013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114606766047</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">-995.114606766</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.903027224627e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.916669679062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.134232296346e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221428 IEndB=      221428 NGot=   402653184 MDV=   402515219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515219 LenY=   402448214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="258">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">29.118523 29.117222 29.117192 29.117850 22.047376 22.043370 15.957988 15.958002 15.959655 15.953441 15.956221 15.958426 15.955224 15.957752 15.955064 15.959684 15.955991 15.956786 15.957386 15.956709 15.956688 2.474077 2.412313 2.627650 2.454926 2.253476 2.022615 1.449206 1.488334 1.460839 1.508890 1.659073 1.497506 1.341937 1.517683 1.791462 1.590382 1.410674 1.416328 1.429667 1.439573 1.554199 1.277672 1.191030 1.166136 1.472228 1.301188 1.212843 1.372665 1.695320 1.425613 1.269966 1.592472 1.212888 1.493046 1.323189 2.019538 1.491801 1.266814 1.419798 1.323971 1.315958 1.453165 1.392435 1.265622 1.314015 1.561313 1.360530 1.495703 1.431500 1.441560 1.466615 1.790572 1.330588 2.180265 2.112174 2.281193 2.101352 2.427885 2.183378 2.177643 1.913844 2.113995 2.646674 1.454594 1.341160 1.527057 1.243460 1.082234 1.370044 1.395013 1.138999 1.248781 1.236827 1.271810 1.133900 1.234494 1.387724 1.210268 1.653068 1.430854 1.208855 1.426817 1.225207 1.359722 1.402632 1.474106 1.390746 1.581590 1.296507 1.282199 1.504516 1.578610 1.604051 1.334171 1.527715 1.555681 1.375355 1.338970 1.590346 1.529153 1.643833 1.791364 1.399078 1.357164 1.377419 1.719569 1.562300 1.363056 1.732171 1.768647 2.025610 1.667632 1.681673 1.694340 1.787656 1.611483 1.649108 1.835298 2.045187 1.843231 1.856736 2.298542 1.881621 2.161080 2.148071 2.283924 1.906158 2.120005 1.858859 2.399322 2.714302 2.301169 2.289092 2.360617 2.243679 2.041028 2.307328 2.335075 2.383373 2.356549 2.168656 2.261996 2.519666 2.222751 2.145509 2.063959 2.044877 2.130577 2.083568 2.209132 2.160273 2.209331 2.037326 2.119776 2.081892 2.264562 2.212866 2.223473 2.377688 2.565908 2.358372 2.191034 2.653030 2.570837 2.616700 2.372181 2.710975 2.966347 2.651457 2.929672 2.788121 2.908383 2.838361 2.965877 2.775593 2.805012 2.861279 2.877848 3.008519 3.008496 2.954101 2.842012 2.878584 2.910116 2.954496 2.761181 2.770167 2.819856 2.808011 2.757682 2.720759 2.716990 2.820278 2.908230 2.692918 2.863078 2.698149 2.779484 2.730249 2.789332 2.887150 2.916166 2.865262 2.914317 2.972886 2.970091 3.333213 3.196944 3.086593 3.985515 3.199805 3.702866 4.585175 4.652095 5.171107 4.881967 57.410524 57.409479 57.412184 57.413893 57.413981 57.407405 57.403475 57.392623 57.398280 57.397057 57.388449 57.380431 57.393238 57.382766 57.377247 80.075801 80.063526 105.851881 105.846088 105.842941 105.845596</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.903027224627D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12409S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T14:47:51.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O N N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.401631 -0.413157 -0.195977 -0.197520 -0.051725 -0.324712 -0.229249 -0.575920 -0.009114 -0.103395 -0.142823 -0.527659 0.141471 -0.529893 -0.067290 -0.764239 -0.774637 -0.543242 -0.559106 0.124476 0.126002 0.233970 0.213407 0.229153 0.224390 0.251041 0.278143 0.221921 0.212635 0.238496 0.219591 0.260119 0.226391 0.215154 0.223182 0.215596 0.220166 0.250455 0.258081 0.254242 0.279889 0.252959 0.328444 0.345377 0.366533</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">1.13232 0.85949 0.93783 0.92964 1.10714 1.00834 1.33034 0.34526 0.30653 0.53035 1.13253 0.85924 0.96401 0.93648 1.06256 1.09557 1.21627 0.37377 0.31780 0.47061 1.13254 0.85915 0.97724 0.85408 1.01765 1.23019 1.12337 0.31001 0.39085 0.32686 1.13254 0.85915 0.97732 0.85290 1.10728 1.18291 1.08103 0.38795 0.34307 0.29666 1.16017 0.82982 0.91391 0.84894 0.80472 1.10505 0.86492 0.14382 0.24956 0.23198 1.15926 0.83097 0.83728 0.71655 1.07846 1.01485 1.01097 0.33723 0.23970 0.13288 1.17430 0.81395 0.71798 0.66418 0.84245 0.90500 0.88520 0.02028 0.11141 0.09140 1.17427 0.81415 0.71861 0.68648 0.92943 0.84860 0.88675 0.23853 0.06820 0.17584 1.17434 0.81416 0.72252 0.55398 0.89430 0.85466 0.85615 0.11419 0.01317 0.02166 1.17428 0.81407 0.71962 0.64188 0.87166 0.85247 0.90929 0.02519 0.04286 0.10079 1.17447 0.81395 0.73842 0.58045 0.88263 0.73114 0.91579 0.04925 0.01970 0.15837 1.17430 0.81416 0.71989 0.67698 0.87747 0.89049 0.88663 0.13304 0.14302 0.18431 1.17450 0.81379 0.77095 0.40190 0.85788 0.87611 0.78429 0.03364 -0.02825 0.12010 1.17428 0.81411 0.72306 0.65323 0.85916 0.91182 0.89853 0.04598 0.21653 0.16561 1.17431 0.81411 0.71775 0.60296 0.84904 0.93480 0.83532 -0.03267 0.22253 -0.02932 1.17427 0.81427 0.72540 0.70726 0.91397 0.87820 0.90889 0.23804 0.16495 0.22681 1.17425 0.81428 0.72510 0.71027 0.88351 0.92119 0.89767 0.19220 0.23094 0.18901 1.17424 0.81414 0.72392 0.66750 0.88878 0.86233 0.93877 0.12981 0.10957 0.21661 1.17422 0.81415 0.72424 0.66401 0.93715 0.85749 0.90106 0.26123 0.08790 0.12174 1.17462 0.81407 0.79776 0.26651 0.77030 0.88470 0.79877 0.12200 0.14019 0.08225 1.17463 0.81407 0.79763 0.26906 0.75464 0.89873 0.80008 0.15285 0.12733 0.06577 0.50976 0.23632 0.51469 0.27940 0.51611 0.25506 0.51879 0.26145 0.51053 0.23438 0.51901 0.26451 0.51607 0.25474 0.51299 0.27832 0.51546 0.26069 0.51257 0.27044 0.51189 0.20368 0.51166 0.26981 0.51113 0.27045 0.51118 0.26626 0.51354 0.26881 0.51042 0.26744 0.50971 0.24831 0.50604 0.24418 0.50779 0.23729 0.50920 0.20835 0.50627 0.24739 0.46512 0.17270 0.48284 0.17178 0.48503 0.14650</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O N N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.487235 -0.428835 -0.221942 -0.220803 -0.152889 -0.358147 -0.226136 -0.540881 -0.019133 -0.152115 -0.064183 -0.500280 0.195097 -0.462300 -0.088832 -0.752064 -0.738429 -0.525674 -0.543188 0.148819 0.145214 0.253926 0.205907 0.228828 0.219762 0.255088 0.216474 0.229195 0.208684 0.223853 0.216990 0.284425 0.218528 0.218415 0.222569 0.217653 0.222137 0.241981 0.249784 0.254923 0.282446 0.246339 0.362186 0.345375 0.368467</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.38771652e+00 -4.78855162e-01 -2.76173589e-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">3.5272 -1.2171 -0.7020</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7968</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.0435 -122.2935 -136.9318</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1545 -4.5221 -4.0764</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2872 8.4628 -6.1756 7.1545 -4.5221 -4.0764</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">91.0854 -20.8409 -29.2078 18.4557 -62.6372 56.3632 38.5740 -26.8927 6.1629 -7.1047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7204.9614 -1857.4325 -1078.2720 -95.4469 -234.4868 -276.4027 57.2272 100.0086 53.5106 -1213.3245 -1453.7968 -494.9778 14.9092 82.3209 13.0617</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">-995.1146068</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.659E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.851E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.7005112,6.2918932,-4.591382,5.3192075,-3.362042,-3.0306841</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3877165 -0.4788552 -0.2761736</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="0.35494655"
                        y3="-2.41768406"
                        z3="0.26698777">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007740 0.000013109 -0.000002280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000020885 -0.000015203 -0.000015914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018239 0.000011803 -0.000017054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007747 0.000011569 -0.000028797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004767 0.000014063 0.000014464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027010 0.000007945 -0.000073448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000021225 -0.000001370 0.000024034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002482 -0.000002232 -0.000006578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008290 -0.000008928 -0.000017783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000045589 -0.000028015 -0.000024459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006140 -0.000026528 -0.000018806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020360 0.000010234 0.000023255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000022570 0.000014685 -0.000011261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025700 0.000005745 -0.000013488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000043564 -0.000023944 -0.000046284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004462 0.000005524 0.000009592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009913 0.000007864 0.000002449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000032045 0.000002081 0.000024843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002684 0.000060086 0.000024181</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000005307 0.000004861 -0.000006999</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000011160 -0.000032463 -0.000000136</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000003566 0.000001981 0.000009729</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000001417 -0.000004978 0.000001587</array>
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                        x3="4.47876026"
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
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                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N2O4/c1-8-3-9(2)15(17-21)11(4-8)12(18)5-10-6-13(19)16-14(20)7-10/h8-12,16,18,21H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,8,14,18,19,9,10,15,7,11,20,21,13,6,5,1,3,4,2/E:(6,7)(13,14)(19,20)/CRV:13.3,14.3,15.3,17.2,19.1,20.1/rA:45OOO1O1N2NCCCCCCC3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;s7;s8;;s1s7;s9s10;s5s7s10;s11;s14;s9;s10;s15;s15;s3s6s18;s4s6s19;s7;s8;s8;s9;s10;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177706</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24N2O4)]</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">
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                        x3="3.44022"
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                        id="a12"
                        x3="2.39673"
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                        x3="2.74058"
                        y3="-0.66248"
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                        y3="-2.00607"
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                        id="a40"
                        x3="-3.52214"
                        y3="-1.53417"
                        z3="-1.84144"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.56691"
                        y3="-1.13722"
                        z3="2.05716"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.24115"
                        y3="-1.70362"
                        z3="1.95844"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.33286"
                        y3="-2.63723"
                        z3="0.33917"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.20449"
                        y3="1.76836"
                        z3="0.59648"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.47876"
                        y3="-2.95882"
                        z3="1.04567"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</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/C15H24N2O4/c1-8-3-9(2)15(17-21)11(4-8)12(18)5-10-6-13(19)16-14(20)7-10/h8-12,16,18,21H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,8,14,18,19,9,10,15,7,11,20,21,13,6,5,1,3,4,2/E:(6,7)(13,14)(19,20)/CRV:13.3,14.3,15.3,17.2,19.1,20.1/rA:45OOO1O1N2NCCCCCCC3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;s7;s8;;s1s7;s9s10;s5s7s10;s11;s14;s9;s10;s15;s15;s3s6s18;s4s6s19;s7;s8;s8;s9;s10;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4429.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=000177706-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000177706</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 2 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000729 0.000113 0.110893 0.025605</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.213144e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1797.0200476788</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="0.354947"
                                 y3="-2.417684"
                                 z3="0.266988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.328901"
                                 y3="-1.980775"
                                 z3="0.979048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.940335"
                                 y3="0.636057"
                                 z3="-1.507081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.729052"
                                 y3="1.166416"
                                 z3="2.527218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.112025"
                                 y3="-1.909338"
                                 z3="0.147088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.830229"
                                 y3="0.813907"
                                 z3="0.518613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.450937"
                                 y3="-0.515756"
                                 z3="-0.884964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.351265"
                                 y3="0.92214"
                                 z3="-1.447279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.412546"
                                 y3="2.040168"
                                 z3="-0.367901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.440221"
                                 y3="0.569834"
                                 z3="0.481191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.232643"
                                 y3="-0.980894"
                                 z3="-0.012053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.396726"
                                 y3="1.678306"
                                 z3="0.794792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.740582"
                                 y3="-0.662484"
                                 z3="-0.069992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.123583"
                                 y3="-0.780417"
                                 z3="-0.714168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.293278"
                                 y3="-1.50849"
                                 z3="0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.751082"
                                 y3="3.399196"
                                 z3="-1.024197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.594772"
                                 y3="1.027869"
                                 z3="-0.458329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.624308"
                                 y3="-1.311891"
                                 z3="-0.765298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.49176"
                                 y3="-1.049882"
                                 z3="1.466751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.189104"
                                 y3="0.100264"
                                 z3="-0.649962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.993749"
                                 y3="0.382832"
                                 z3="1.576927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.486485"
                                 y3="-1.231001"
                                 z3="-1.731405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.181594"
                                 y3="1.066483"
                                 z3="-2.16616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.423648"
                                 y3="1.029166"
                                 z3="-2.039332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.401821"
                                 y3="2.134306"
                                 z3="0.080248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.919421"
                                 y3="0.268773"
                                 z3="1.432982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.243576"
                                 y3="-0.419023"
                                 z3="0.948719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.810482"
                                 y3="1.348501"
                                 z3="1.674681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.942406"
                                 y3="2.587099"
                                 z3="1.115191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.336224"
                                 y3="0.304115"
                                 z3="-0.790534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.048866"
                                 y3="-1.176336"
                                 z3="-1.74668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.038933"
                                 y3="-2.582089"
                                 z3="0.017639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.773607"
                                 y3="3.391048"
                                 z3="-1.44672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.048106"
                                 y3="3.634247"
                                 z3="-1.845902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.69602"
                                 y3="4.222003"
                                 z3="-0.287787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.234965"
                                 y3="1.310233"
                                 z3="-1.462395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.102053"
                                 y3="1.906341"
                                 z3="-0.018801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.338682"
                                 y3="0.220335"
                                 z3="-0.571537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.394024"
                                 y3="-2.006072"
                                 z3="-0.369732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.522136"
                                 y3="-1.534173"
                                 z3="-1.841435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.566907"
                                 y3="-1.137224"
                                 z3="2.057156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.241153"
                                 y3="-1.703618"
                                 z3="1.958443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.332864"
                                 y3="-2.637233"
                                 z3="0.339172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.204495"
                                 y3="1.768363"
                                 z3="0.596481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.47876"
                                 y3="-2.95882"
                                 z3="1.045673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O4/c1-8-3-9(2)15(17-21)11(4-8)12(18)5-10-6-13(19)16-14(20)7-10/h8-12,16,18,21H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,8,14,18,19,9,10,15,7,11,20,21,13,6,5,1,3,4,2/E:(6,7)(13,14)(19,20)/CRV:13.3,14.3,15.3,17.2,19.1,20.1/rA:45OOO1O1N2NCCCCCCC3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;s7;s8;;s1s7;s9s10;s5s7s10;s11;s14;s9;s10;s15;s15;s3s6s18;s4s6s19;s7;s8;s8;s9;s10;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.060816 0.000000 6.364956 9.947230 0.000000 5.240750 7.881392 4.631050 0.000000 2.806113 1.475821 8.605569 7.017369 0.000000 5.293599 8.636762 2.316765 2.317617 7.466524 0.000000 2.479015 3.728739 6.523960 5.651991 2.401336 5.623944 0.000000 3.884042 4.814592 6.298385 5.701341 3.695883 5.542953 1.547151 0.000000 4.625370 5.146589 6.605176 5.128157 4.330363 5.456768 2.607983 1.555249 0.000000 4.300007 2.746492 8.613439 6.527026 2.523020 7.274642 2.646155 2.864761 2.644675 0.000000 1.468737 4.331440 5.622218 4.453142 3.029550 4.473237 1.569257 2.633007 3.262762 3.596749 0.000000 4.607013 4.141995 7.759985 5.434789 3.715153 6.292728 2.920617 2.586824 1.565698 1.554329 3.522158 0.000000 2.980862 2.315412 7.921358 6.325130 1.318991 6.760306 1.532610 2.517569 3.026013 1.520495 2.528735 2.519005 0.000000 2.414407 5.834160 4.147614 4.107831 4.467281 3.374544 2.593717 3.092091 3.808878 4.907175 1.540294 4.551357 3.919265 0.000000 2.812610 6.710736 3.725403 3.705349 5.422129 2.832710 3.973489 4.613736 5.144102 6.117480 2.580463 5.725626 5.104942 1.552078 0.000000 6.119840 6.293030 7.255562 6.137545 5.603981 6.341531 3.928909 2.544535 1.546702 3.622799 4.745027 2.585931 4.287990 5.082222 6.441438 0.000000 5.511264 3.344948 9.600607 7.910189 3.345483 8.484152 3.528242 3.392571 3.340582 1.557396 4.823117 2.612429 2.538921 6.002911 7.354510 3.745660 0.000000 4.257096 8.169681 2.465090 4.217126 6.824044 2.491957 5.138702 5.496573 6.063342 7.416346 3.943730 6.901305 6.435604 2.557089 1.548113 7.152355 8.551139 0.000000 3.378469 6.901147 4.204948 2.468375 5.820875 2.482776 4.621765 5.210497 5.306408 6.227616 3.100644 5.638425 5.467089 2.588615 1.549120 6.633312 7.631639 2.516616 0.000000 5.275344 8.918565 1.259395 3.655531 7.614478 1.415502 5.678448 5.657463 5.934751 7.727005 4.596485 6.924643 6.995620 3.190163 2.570073 6.805058 8.834798 1.525280 2.946911 0.000000 4.557696 7.717856 3.655739 1.259810 6.676748 1.416175 5.159806 5.321261 5.093580 6.529286 3.846324 5.598858 6.057027 3.178016 2.559894 6.194975 7.883146 2.959005 1.522104 2.543178 0.000000 2.584989 3.998505 6.696286 6.454009 2.575123 6.124678 1.108739 2.176012 3.544736 3.457698 2.142626 3.959075 2.157838 2.837297 4.166882 4.691362 4.047797 5.201933 5.107586 5.929089 5.798449 0.000000 4.625610 4.877401 7.165300 6.793543 3.882310 6.588916 2.163054 1.107732 2.184773 2.973091 3.553919 3.031146 2.774115 4.055060 5.599030 2.632674 2.956621 6.428653 6.286277 6.619534 6.423570 2.439390 0.000000 4.147844 5.781121 5.404641 5.550832 4.543414 4.968389 2.185102 1.105647 2.189458 3.957744 2.861238 3.513784 3.479679 2.724807 4.240527 2.899935 4.460700 4.846613 5.011453 4.906189 5.017338 2.516505 1.762910 0.000000 4.556060 5.758792 5.770875 4.089846 4.868340 4.454870 3.009171 2.168900 1.109624 3.440960 3.121156 2.167523 3.648892 3.384311 4.532096 2.154124 4.369795 5.366650 4.520426 5.074163 4.103365 3.972892 3.058462 2.390487 0.000000 4.613249 2.331136 9.342063 6.797449 2.655104 7.822424 3.475884 3.913849 3.558854 1.107329 4.152364 2.170868 2.125049 5.580586 6.618796 4.531994 2.146947 8.014910 6.545474 8.373484 6.915609 4.264017 4.075562 4.985538 4.205189 0.000000 2.114665 4.373771 5.832416 3.720456 3.330413 4.277966 2.197606 2.960828 3.024500 3.378603 1.113059 3.009740 2.707782 2.182870 2.919211 4.554533 4.796477 4.323840 2.854541 4.740685 3.393802 3.063853 3.957918 3.325376 2.701624 3.770863 0.000000 4.276018 4.232070 7.496980 4.622482 3.826365 5.782725 3.186928 3.184226 2.192920 2.164900 3.280355 1.107546 2.820112 4.341386 5.273169 3.390106 3.522046 6.524425 4.929986 6.554166 4.901297 4.284883 3.869020 3.977333 2.268046 2.381566 2.471104 0.000000 5.697565 4.775602 8.533492 6.014781 4.602601 7.026286 3.981559 3.445297 2.199811 2.172357 4.619964 1.107396 3.464849 5.587395 6.740096 2.579871 2.763599 7.865119 6.548388 7.756194 6.349010 4.980030 3.695724 4.326929 2.780414 2.535781 4.043287 1.768730 0.000000 3.374404 6.359700 3.689613 3.700137 5.056227 2.862484 2.906780 2.834760 3.278450 4.949982 2.172240 4.282123 4.251334 1.107817 2.197074 4.377851 5.984220 2.801328 2.874701 2.863606 2.891100 3.348060 3.853388 2.276476 2.669955 5.706757 2.458393 4.131560 5.210612 0.000000 2.750726 6.082524 4.299501 5.155358 4.629974 4.102268 2.725424 3.202167 4.278490 5.307016 2.165501 5.145888 4.175553 1.108339 2.170560 5.412687 6.194273 2.759418 3.524780 3.562807 4.154508 2.535986 3.955006 2.667992 4.050001 6.073094 3.083684 5.124098 6.187407 1.785644 0.000000 2.412440 6.468013 4.593405 4.563501 5.196318 3.872016 4.154951 5.091075 5.781575 6.338030 2.779346 6.199194 5.151342 2.149286 1.103450 7.157193 7.567323 2.177110 2.156997 3.501991 3.483362 4.160909 5.991152 4.830797 5.310893 6.755190 3.279575 5.745722 7.262153 3.078493 2.463574 0.000000 6.521356 6.095882 8.191369 7.142858 5.545164 7.356279 4.162709 2.849309 2.200276 3.481446 5.256296 2.846032 4.281074 5.755505 7.195351 1.106413 3.142956 7.969648 7.478921 7.742314 7.173158 4.806357 2.504331 3.384078 3.088106 4.399338 5.162928 3.852629 2.690393 5.181742 5.963411 7.809178 0.000000 6.447530 7.090305 6.705622 6.283414 6.242043 6.110925 4.278808 2.757958 2.204176 4.530806 5.032644 3.552147 4.947750 5.048397 6.404809 1.106627 4.614911 6.889371 6.741319 6.430216 6.214825 4.886300 2.825026 2.685854 2.525383 5.506537 4.988604 4.266188 3.667828 4.229493 5.248699 7.186475 1.787693 0.000000 6.796447 6.856485 7.641132 6.069772 6.307736 6.542540 4.781532 3.514594 2.201631 4.119697 5.411805 2.851905 4.999676 5.758139 6.988285 1.105596 4.316751 7.691417 6.957634 7.194066 6.341161 5.644749 3.704237 3.857596 2.483723 4.851040 5.017735 3.481580 2.488923 4.979669 6.229352 7.767807 1.787402 1.786889 0.000000 5.651785 4.098805 9.200143 8.027156 3.770553 8.319741 3.379123 2.909737 3.113964 2.226507 4.834391 2.934194 2.839644 5.800405 7.259687 3.274975 1.103331 8.314424 7.707066 8.549211 7.896319 3.752916 2.184269 3.864970 4.213293 3.093124 4.973428 3.964950 3.153577 5.701037 5.846598 7.530104 2.542755 3.962851 4.037865 0.000000 6.427588 4.086947 10.231234 8.267763 4.306639 9.014870 4.466256 4.132507 3.708402 2.190417 5.661036 2.834207 3.489703 6.816212 8.145696 3.803741 1.105546 9.330790 8.283243 9.486089 8.391033 5.084118 3.720967 5.171021 4.706799 2.487553 5.472496 3.743462 2.532478 6.679380 7.093819 8.434513 3.108853 4.770581 4.127433 1.786379 0.000000 5.700867 2.875562 10.329872 8.694003 3.163847 9.252550 3.969210 4.142336 4.332182 2.198759 5.275188 3.556352 2.789452 6.540850 7.846197 4.814658 1.103780 9.095078 8.190476 9.528865 8.606492 4.276809 3.636756 5.192898 5.334858 2.456572 5.355377 4.332026 3.766797 6.679023 6.643224 7.913906 4.171208 5.629196 5.418750 1.788770 1.790007 0.000000 4.809112 8.826623 2.927945 4.607508 7.524442 3.009868 6.053931 6.537880 7.077310 8.290643 4.752365 7.813133 7.266201 3.509509 2.190377 8.210212 9.487418 1.109424 2.811686 2.134753 3.384836 6.085661 7.477065 5.933818 6.351798 8.805570 5.075862 7.343615 8.782108 3.855409 3.711405 2.455261 9.036799 7.975529 8.711158 9.308665 10.276459 9.986149 0.000000 4.500868 8.354242 2.613997 5.196854 6.935926 3.343386 5.165604 5.471642 6.268836 7.635172 4.213208 7.232057 6.566543 2.755347 2.214333 7.267244 8.623296 1.103594 3.498615 2.129751 3.954655 5.018994 6.277053 4.709467 5.705089 8.327616 4.817583 7.007831 8.216862 3.043338 2.500818 2.598880 8.003123 6.899253 7.923165 8.270848 9.462334 9.121679 1.774482 0.000000 2.921952 6.052640 5.218077 2.622651 5.112428 3.361049 4.260244 5.003776 4.985365 5.519877 2.746715 5.023063 4.827484 2.829149 2.212582 6.409594 6.998684 3.497092 1.100709 3.966835 2.139408 4.866743 6.061681 5.043488 4.299647 5.697913 2.241048 4.210923 5.923832 3.200002 3.839149 2.543634 7.184877 6.696200 6.698266 7.213806 7.618918 7.512666 3.825869 4.379441 0.000000 4.037678 7.638177 4.513442 2.970328 6.609554 2.959401 5.613527 6.291570 6.409737 7.210521 4.058626 6.676614 6.401536 3.532599 2.184102 7.736748 8.643120 2.778313 1.109379 3.310042 2.135424 6.015722 7.354726 6.072979 5.615028 7.445821 3.848774 5.908889 7.573489 3.900849 4.337290 2.446173 8.586507 7.833491 8.033319 8.756584 9.303246 9.149643 2.615528 3.814018 1.770211 0.000000 1.004855 3.133148 7.312736 5.979503 1.931875 6.212898 2.452165 3.982572 4.731214 3.840104 2.019234 4.468027 2.459414 3.254447 3.812834 6.202593 4.970817 5.248804 4.291721 6.242148 5.419632 2.507664 4.551323 4.463904 4.868415 4.041234 2.545300 4.230577 5.521456 4.129382 3.486780 3.387542 6.450219 6.647338 6.897396 5.220184 5.914304 5.004165 5.805011 5.435330 3.689196 4.941185 0.000000 6.198392 9.328518 2.499710 2.503401 8.201153 1.028166 6.276607 5.979926 5.705704 7.738956 5.255180 6.604813 7.388322 4.207862 3.840023 6.383973 8.893147 3.417459 3.410768 2.082405 2.084916 6.841235 6.993351 5.377140 4.649576 8.303404 4.969312 6.125255 7.212322 3.506396 4.911176 4.893991 7.449945 6.085768 6.451229 8.699042 9.327885 9.738218 3.900750 4.161225 4.187228 3.851963 7.080807 0.000000 4.231431 0.991700 10.399954 8.435941 1.943407 9.140600 4.343228 5.572960 6.032391 3.721371 4.802133 5.089277 3.088548 6.263284 7.004032 7.221423 4.262531 8.464733 7.239441 9.346927 8.202881 4.432971 5.638786 6.470334 6.594953 3.298519 4.939307 5.105720 5.755209 6.916100 6.444310 6.609017 7.031386 7.974906 7.815752 4.957283 5.019103 3.669041 9.035341 8.624346 6.394638 7.874372 3.240251 9.896815 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24N2O4</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="0.242834"
                                 y3="-2.425153"
                                 z3="-0.20226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.2173"
                                 y3="-2.258838"
                                 z3="0.613945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.925106"
                                 y3="1.076178"
                                 z3="-1.445538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.760053"
                                 y3="0.796216"
                                 z3="2.638674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.016169"
                                 y3="-1.997503"
                                 z3="-0.202778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.84102"
                                 y3="0.848655"
                                 z3="0.589258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.416126"
                                 y3="-0.385286"
                                 z3="-0.981902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.370754"
                                 y3="1.132887"
                                 z3="-1.276472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.450978"
                                 y3="2.035615"
                                 z3="-0.01257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.417741"
                                 y3="0.368423"
                                 z3="0.576173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.170477"
                                 y3="-0.958291"
                                 z3="-0.218627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.405281"
                                 y3="1.437141"
                                 z3="1.074877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.687851"
                                 y3="-0.720051"
                                 z3="-0.194793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.167807"
                                 y3="-0.588739"
                                 z3="-0.885659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.370813"
                                 y3="-1.393387"
                                 z3="-0.325063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.842475"
                                 y3="3.478282"
                                 z3="-0.40972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.60048"
                                 y3="0.948602"
                                 z3="-0.254491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.683067"
                                 y3="-1.017049"
                                 z3="-1.05514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.577038"
                                 y3="-1.199745"
                                 z3="1.198008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.204454"
                                 y3="0.369637"
                                 z3="-0.692188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.034926"
                                 y3="0.205947"
                                 z3="1.56018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.441894"
                                 y3="-0.937267"
                                 z3="-1.943127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.216142"
                                 y3="1.375981"
                                 z3="-1.949744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.456163"
                                 y3="1.376195"
                                 z3="-1.848118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.437015"
                                 y3="2.081829"
                                 z3="0.435769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.872534"
                                 y3="-0.115157"
                                 z3="1.462452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.184545"
                                 y3="-0.579249"
                                 z3="0.82781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.795478"
                                 y3="0.974447"
                                 z3="1.875322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.974568"
                                 y3="2.254339"
                                 z3="1.559052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.344725"
                                 y3="0.498412"
                                 z3="-0.767081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.089914"
                                 y3="-0.794635"
                                 z3="-1.971916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.150965"
                                 y3="-2.460555"
                                 z3="-0.499477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.870568"
                                 y3="3.511589"
                                 z3="-0.817232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.159961"
                                 y3="3.881156"
                                 z3="-1.182049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.802302"
                                 y3="4.156475"
                                 z3="0.462509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.265213"
                                 y3="1.419155"
                                 z3="-1.194445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.128608"
                                 y3="1.715854"
                                 z3="0.341025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.320029"
                                 y3="0.149837"
                                 z3="-0.504597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.480387"
                                 y3="-1.744537"
                                 z3="-0.798499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.571558"
                                 y3="-1.045326"
                                 z3="-2.152722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.66456"
                                 y3="-1.423311"
                                 z3="1.77156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.354234"
                                 y3="-1.905466"
                                 z3="1.55668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.212072"
                                 y3="-2.687207"
                                 z3="-0.16176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.18595"
                                 y3="1.785659"
                                 z3="0.834557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.335004"
                                 y3="-3.237417"
                                 z3="0.504414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O4/c1-8-3-9(2)15(17-21)11(4-8)12(18)5-10-6-13(19)16-14(20)7-10/h8-12,16,18,21H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,8,14,18,19,9,10,15,7,11,20,21,13,6,5,1,3,4,2/E:(6,7)(13,14)(19,20)/CRV:13.3,14.3,15.3,17.2,19.1,20.1/rA:45OOO1O1N2NCCCCCCC3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;s7;s8;;s1s7;s9s10;s5s7s10;s11;s14;s9;s10;s15;s15;s3s6s18;s4s6s19;s7;s8;s8;s9;s10;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s1;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4931288 0.1694532 0.1506873</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= 15225 NPrTT= 76758 LenC2= 13499 LenP2D= 42755.</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= 258 RedAO= T EigKep= 1.15D-03 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 250 250 251 252 252 MxSgAt= 45 MxSgA2= 45.</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">-994.601228049057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.428154356015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.173073693042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.951141055921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.522986699906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.010564304826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059423248905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.087918045566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077353740741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.112601844418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024683798852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114277514367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001675669949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114429863103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152348736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114460731493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030868390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114448665259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012066234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114449703634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001038375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114447440383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002263251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114451406867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003966484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114451588582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114451595117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114451595280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114451595326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.114451595381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-995.114451595</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.903035333458e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.916670413831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.134232381211e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221860 IEndB=      221860 NGot=   402653184 MDV=   402514787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402514787 LenY=   402447782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652472 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.17D+02 8.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 7.48D+01 1.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.48D-01 4.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 7.35D-05 7.49D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.02D-08 1.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.31D-12 9.49D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.19D-15 1.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 621 with 138 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 183.74 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">203.316 -11.961 186.913 19.814 -0.594 160.992</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.867 -32.206 326.417 57.119 -3.565 318.835</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">PT6879S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T15:16:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.80774 -18.76013 -18.75972 -18.74637 -14.05965 -14.05334 -10.02625 -10.02591 -9.95801 -9.95524 -9.92493 -9.92364 -9.92150 -9.92068 -9.91797 -9.91159 -9.90632 -9.90539 -9.90090 -9.89473 -9.88861 -0.98505 -0.98043 -0.96371 -0.91987 -0.86017 -0.81989 -0.76389 -0.75506 -0.71555 -0.69374 -0.68043 -0.66436 -0.62560 -0.60426 -0.58707 -0.58369 -0.56253 -0.54272 -0.52319 -0.50698 -0.48242 -0.46679 -0.46442 -0.44445 -0.44057 -0.42928 -0.41675 -0.41248 -0.40362 -0.40200 -0.39435 -0.39360 -0.37937 -0.37627 -0.37238 -0.36994 -0.36803 -0.36009 -0.35352 -0.34838 -0.33772 -0.33118 -0.32912 -0.32419 -0.32121 -0.31823 -0.31123 -0.30643 -0.30444 -0.28577 -0.28184 -0.27527 -0.26966 -0.25199 -0.23642 -0.23185 -0.22734 -0.21532 -0.21099</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.07837 -0.05830 -0.02089 0.00426 0.05405 0.05544 0.06167 0.07205 0.07910 0.08569 0.08707 0.09102 0.10036 0.10832 0.11154 0.11751 0.12254 0.12537 0.13305 0.13389 0.13636 0.14016 0.14319 0.14925 0.15146 0.15877 0.16433 0.16571 0.17377 0.17732 0.17943 0.18503 0.18661 0.19502 0.19642 0.19674 0.19893 0.20315 0.20633 0.21747 0.23033 0.23250 0.23809 0.25026 0.25538 0.26498 0.27298 0.27874 0.28485 0.29218 0.30493 0.30890 0.31068 0.31396 0.32936 0.33827 0.34296 0.34677 0.35171 0.35908 0.36336 0.36607 0.37668 0.38742 0.39015 0.39802 0.40141 0.40874 0.41473 0.42341 0.42795 0.43754 0.45112 0.45455 0.46069 0.46753 0.47150 0.47499 0.48059 0.50158 0.50398 0.51019 0.51406 0.52249 0.53606 0.53938 0.55304 0.56550 0.57016 0.58195 0.58308 0.60412 0.61269 0.62162 0.63917 0.64293 0.66436 0.67554 0.70065 0.71928 0.74836 0.75306 0.76872 0.78036 0.78853 0.80446 0.81279 0.82995 0.83450 0.84845 0.86810 0.88041 0.88755 0.89800 0.90255 0.92596 0.93484 0.94293 0.98007 0.98394 0.99416 1.01082 1.02081 1.04123 1.04710 1.06527 1.07330 1.08140 1.09084 1.10505 1.11179 1.11878 1.13076 1.13514 1.13963 1.15051 1.15896 1.17264 1.19517 1.21808 1.23967 1.25780 1.27088 1.31475 1.32216 1.34876 1.36011 1.37224 1.38692 1.43304 1.46352 1.52833 1.57043 1.63950 1.65421 1.68771 1.77425 22.36105 22.43510 22.45283 22.53249 22.56022 22.59416 22.61505 22.63027 22.64244 22.64935 22.65931 22.67710 22.68348 22.68986 22.71416 31.45929 31.49758 41.43971 41.52644 41.54024 41.56096</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O N N 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.487238 -0.428834 -0.221965 -0.220817 -0.152938 -0.358060 -0.226500 -0.540313 -0.019149 -0.152334 -0.064152 -0.499986 0.195324 -0.462538 -0.088234 -0.752136 -0.738338 -0.525874 -0.543288 0.148862 0.145143 0.253995 0.205739 0.228732 0.219718 0.255084 0.216537 0.229106 0.208569 0.223833 0.216999 0.284325 0.218528 0.218426 0.222574 0.217621 0.222082 0.241964 0.249783 0.254924 0.282477 0.246320 0.362204 0.345367 0.368459</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.125033 -0.060375 -0.221965 -0.220817 -0.152938 -0.012693 0.027495 -0.105842 0.200569 0.102750 0.152385 -0.062312 0.195324 -0.021705 0.196091 -0.092609 -0.056672 -0.021167 -0.014492 0.148862 0.145143</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.37576769e+00 -4.68015352e-01 -3.45195259e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03316229e+02 -1.19609801e+01 1.86912798e+02 1.98142596e+01 -5.94480086e-01 1.60991631e+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">-17.7994 -12.3653 -8.2063 -0.0007 -0.0007 -0.0003 8.3124 24.0406 35.2281</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">-3.1961 22.8257 34.7851 44.0347 62.3581 75.1557 96.9013 114.2339 140.6325 158.2589 183.9587 195.5700 204.0136 211.5319 236.3913 254.6971 273.4950 303.9744 316.1924 334.4446 345.5679 357.0452 364.7361 398.0242 408.9927 426.9765 431.8802 438.7819 498.9071 507.4090 528.9021 532.6750 574.1571 593.3169 598.0474 608.1328 664.6844 682.9095 695.0042 718.6819 777.9544 796.5258 818.7584 829.2554 855.4424 870.5180 873.1964 885.9542 898.8470 910.8129 911.5196 941.7379 949.4665 972.5535 1007.9008 1013.3981 1030.4146 1054.7651 1062.9117 1071.0360 1088.9073 1093.0274 1114.3660 1126.7082 1139.7364 1166.8255 1175.8339 1187.7223 1215.3704 1229.1711 1234.3079 1248.1628 1259.5526 1267.1756 1272.4009 1291.4890 1293.9063 1296.9025 1306.6276 1312.4025 1315.6405 1321.1116 1324.3162 1330.8261 1340.5825 1346.6955 1349.0686 1362.0186 1363.4597 1369.9818 1383.1651 1392.2067 1410.5773 1439.9063 1451.2092 1453.4675 1464.8774 1470.1358 1475.4320 1479.5773 1482.7951 1490.3752 1586.3811 1635.8733 1639.8593 2929.4793 2958.8766 2970.1061 2973.4833 2980.5738 2983.8679 2986.2177 2987.4066 2987.6928 3001.0827 3008.4915 3030.5633 3032.0412 3043.5641 3058.6779 3065.2644 3071.2987 3071.8968 3082.0636 3096.4619 3098.0297 3292.2353 3480.9071 3566.3312</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">5.9146 5.0838 3.2871 8.7068 6.5456 4.1088 4.3371 3.3940 5.1277 4.0177 4.1997 1.1316 4.0769 2.6084 1.2101 2.2141 3.7592 2.6835 3.1716 3.0665 5.3042 3.0545 2.3653 2.7377 1.9386 1.9173 2.3777 3.2789 4.3853 4.5110 2.5162 3.6115 3.8903 2.8904 2.1678 1.5487 4.5850 4.6296 3.8501 2.9626 2.3757 1.3641 2.3585 3.1204 2.2265 2.8661 2.7237 2.2750 2.4731 2.4040 2.1699 2.3678 1.8120 2.1330 1.8399 1.9640 1.7461 2.5433 1.7905 2.5179 1.9393 2.0343 1.5734 2.0143 1.3603 1.4238 3.1210 1.4534 1.4875 1.3972 1.3065 1.4827 1.4276 1.5936 1.7100 1.5948 1.4360 1.5105 1.3247 1.6618 1.6653 1.4583 1.4397 1.4291 1.4264 1.3646 1.5317 1.4439 1.4512 1.8076 1.1986 1.2092 1.4595 1.0841 1.0882 1.0808 1.0647 1.0664 1.0484 1.0572 1.0578 1.0668 7.0592 11.3334 5.4172 1.0824 1.0795 1.0357 1.0590 1.0664 1.0663 1.0518 1.0557 1.0677 1.0754 1.0823 1.1016 1.0985 1.0990 1.0891 1.0991 1.0995 1.0942 1.0988 1.1000 1.0914 1.0672 1.0759 1.0675</array>
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               <property>
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                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
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                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
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                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N2O4/c1-8-3-9(2)15(17-21)11(4-8)12(18)5-10-6-13(19)16-14(20)7-10/h8-12,16,18,21H,3-7H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
