<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213837</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.2134"
                        y3="1.79714"
                        z3="-0.67795"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.35353"
                        y3="2.9421"
                        z3="-0.09683"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.05615"
                        y3="-0.60321"
                        z3="0.61509"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.30043"
                        y3="0.58864"
                        z3="-0.43081"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.14411"
                        y3="-1.30409"
                        z3="-0.04984"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.62552"
                        y3="0.40429"
                        z3="-0.90723"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.32519"
                        y3="-0.42449"
                        z3="-0.81141"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.66092"
                        y3="0.09285"
                        z3="0.18425"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.85883"
                        y3="1.88227"
                        z3="-0.3622"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.06291"
                        y3="0.2409"
                        z3="-0.17197"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.32751"
                        y3="-1.31533"
                        z3="-0.96044"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.47432"
                        y3="-1.97711"
                        z3="1.2411"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9866"
                        y3="1.24873"
                        z3="0.20152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.48434"
                        y3="-1.09235"
                        z3="-0.28875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.30688"
                        y3="0.9177"
                        z3="0.4531"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.81895"
                        y3="-1.43366"
                        z3="-0.03527"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.71627"
                        y3="-0.42979"
                        z3="0.33246"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.59515"
                        y3="-1.94227"
                        z3="0.51762"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.06314"
                        y3="0.40888"
                        z3="-1.92546"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.40086"
                        y3="-1.23014"
                        z3="-0.0482"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.0688"
                        y3="-0.90211"
                        z3="-1.78005"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.46051"
                        y3="0.86567"
                        z3="0.16309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.18536"
                        y3="0.1902"
                        z3="1.18499"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.06293"
                        y3="-0.83021"
                        z3="-1.91304"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.22511"
                        y3="-0.82032"
                        z3="-0.56067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.5864"
                        y3="-2.3618"
                        z3="-1.19186"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.77828"
                        y3="-3.01653"
                        z3="1.03373"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.27376"
                        y3="-1.49657"
                        z3="1.82418"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.56824"
                        y3="-2.02596"
                        z3="1.86656"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.66128"
                        y3="2.29261"
                        z3="0.29127"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.79339"
                        y3="-1.88162"
                        z3="-0.57577"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.03663"
                        y3="1.67377"
                        z3="0.74135"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.1307"
                        y3="-2.46895"
                        z3="-0.12959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.64738"
                        y3="-1.77931"
                        z3="0.7862"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.50686"
                        y3="-2.31529"
                        z3="-0.50658"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.10597"
                        y3="-2.60353"
                        z3="1.23821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C13H18N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H18N2O3/c1-14(2)8-12-9-15(13(16)18-12)10-4-6-11(17-3)7-5-10/h4-7,12H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,18,13,14,15,16,8,7,10,17,6,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.1/rA:36OO1ONNCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s1s2s4;s4;s5;s5;s10;s10;s13;s14;s3s15s16;s3;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/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-26376.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=000213837.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213837</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 9 9 17 18 7 9 10 8 11 12 7 8 19 20 21 22 23 13 14 24 25 26 27 28 29 15 30 16 31 17 32 17 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4705 1.3935 1.2037 1.3803 1.4468 1.4904 1.4107 1.4306 1.4966 1.4932 1.4928 1.545 1.5364 1.1083 1.1123 1.11 1.1122 1.1123 1.4172 1.4031 1.1013 1.1002 1.1026 1.1026 1.1 1.1021 1.3842 1.0971 1.4007 1.0875 1.4135 1.0896 1.3958 1.0853 1.0981 1.0936 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 17 7 7 9 8 8 11 1 1 1 7 7 8 4 4 4 6 6 20 5 5 5 6 6 22 1 1 2 4 4 13 5 5 5 24 24 25 5 5 5 27 27 28 10 10 15 10 10 16 13 13 17 14 14 17 3 3 15 3 3 3 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 18 9 10 10 11 12 12 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 2 4 4 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 17 33 33 15 16 16 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">111.4455 117.6543 111.3221 122.4254 126.2518 110.9948 110.9146 110.4051 105.2221 105.6706 104.4771 114.4823 113.0498 112.7948 103.2895 111.3392 110.8865 111.9525 111.7836 107.6272 107.1989 114.4248 111.1292 109.2764 109.4701 105.2888 120.7831 108.5268 130.6891 119.7329 120.1412 120.1258 109.4981 114.9346 108.7371 108.1864 107.0341 108.1629 108.8649 114.9737 109.2023 108.1286 106.9531 108.4238 119.9673 120.3282 119.7044 120.1755 121.3815 118.443 119.2577 121.3954 119.3469 119.0118 119.3674 121.6209 112.5476 125.9906 121.4618 101.7217 110.4095 110.404 110.9183 110.9286 112.0104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 9 6 6 18 18 17 17 17 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 4 4 14 14 4 4 13 13 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">6 6 6 9 9 17 17 18 18 18 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">7 8 19 2 4 15 16 34 35 36 6 20 21 6 20 21 1 2 1 2 13 14 13 14 6 22 23 6 22 23 24 25 26 24 25 26 27 28 29 27 28 29 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 3 16 3 16 3 15 3 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-4.4273 117.0658 -123.724 -177.4503 2.8817 -179.6476 0.3844 179.839 62.0467 -62.3593 -2.612 -122.9215 117.2731 177.1112 56.8016 -63.0037 -0.0073 -179.6312 -179.7175 0.6586 -179.2535 0.8147 0.4266 -179.5051 -89.7719 31.5683 150.6451 147.1048 -91.5551 27.5217 57.4865 -64.5021 174.1185 -179.0974 58.914 -62.4654 -177.2507 61.2915 -60.8081 59.2867 -62.1712 175.7292 4.0715 123.9612 -115.1963 -111.4905 8.3992 129.2417 117.4838 -122.6265 -1.784 177.8509 53.3224 -61.5078 -66.8477 168.6238 53.7936 64.3017 -60.2268 -175.0571 179.9998 -0.0924 -0.0684 179.8393 -179.9891 0.0484 0.0794 -179.8831 0.0144 179.9748 -179.894 0.0665 -0.036 -179.9971 179.9276 -0.0335 -179.9403 0.0293 0.0984 -179.9319 179.9468 -0.0186 -0.093 179.9416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 8970 LenP2D= 28780.</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= 216 RedAO= T EigKep= 4.98D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 196</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="102">0.00122 0.00214 0.00337 0.00463 0.00494 0.01011 0.01071 0.01138 0.01272 0.01705 0.01764 0.01933 0.01953 0.02010 0.02053 0.02063 0.02091 0.02101 0.02116 0.02168 0.03817 0.04136 0.04570 0.04850 0.05355 0.05567 0.05969 0.06846 0.06855 0.07217 0.07291 0.07688 0.07911 0.08956 0.09204 0.09953 0.10594 0.12664 0.14848 0.15566 0.15984 0.15999 0.16000 0.16000 0.16001 0.16009 0.16014 0.16032 0.16045 0.16102 0.16218 0.16476 0.17781 0.18807 0.18991 0.21541 0.22040 0.22980 0.24123 0.24406 0.24437 0.24948 0.25611 0.26408 0.27356 0.28894 0.29215 0.32189 0.32355 0.32416 0.32460 0.32596 0.32797 0.33157 0.33397 0.33430 0.33469 0.33498 0.33605 0.33675 0.33898 0.33945 0.34090 0.34336 0.34405 0.34650 0.34908 0.35059 0.35433 0.39152 0.39435 0.40706 0.41183 0.41283 0.43789 0.44362 0.44516 0.45895 0.48850 0.49530 0.53135 0.97811</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.01074741D-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">0.00077900 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.81992 2.69291 2.35473 2.65594 2.76511 2.79397 2.64946 2.70142 2.79792 2.79614 2.79645 2.92420 2.91731 2.08094 2.08559 2.09175 2.10877 2.09062 2.69397 2.67898 2.08573 2.11355 2.08686 2.08773 2.11298 2.08632 2.65169 2.06297 2.67030 2.06711 2.67820 2.06781 2.67236 2.06739 2.07854 2.09375 2.09391 1.90145 2.04730 1.95338 2.12620 2.19904 1.97322 1.97123 1.94941 1.82596 1.89225 1.85977 1.97134 1.95928 1.94638 1.79097 1.96408 1.93078 1.91173 1.96521 1.90029 1.93916 1.97340 1.89754 1.89595 1.88496 1.86961 2.12816 1.89179 2.26322 2.12558 2.08456 2.07303 1.93093 1.96941 1.91117 1.88310 1.87874 1.88777 1.91021 1.97866 1.91742 1.88302 1.88489 1.88713 2.09661 2.08794 2.09859 2.11224 2.10651 2.06442 2.10938 2.10371 2.07010 2.09026 2.07545 2.11748 2.01691 2.18144 2.08483 1.83612 1.94427 1.94416 1.91344 1.91343 1.91103 -0.29621 1.81162 -2.37446 -2.99773 0.14973 -3.13834 0.00175 3.13944 1.06751 -1.07188 -0.24725 -2.30034 1.85290 2.99119 0.93810 -1.19184 0.07091 -3.06422 3.11077 -0.02436 -3.13573 0.00110 0.11697 -3.02939 -1.37177 0.76540 2.83933 2.67644 -1.46958 0.60435 0.97289 -1.13872 3.04086 -3.06401 1.10757 -0.99604 -3.04261 1.13758 -0.97584 0.99323 -1.10976 3.06001 0.31748 2.40737 -1.75870 -1.73699 0.35289 2.47001 2.32723 -1.86608 0.25104 3.12258 0.94120 -1.08096 -1.14542 2.95639 0.93422 1.08035 -1.10103 -3.12320 3.13313 -0.01899 -0.00374 3.12733 -3.13258 0.01368 0.00439 -3.13253 -0.00010 3.14063 -3.13110 0.00963 -0.00118 -3.14119 3.13585 -0.00415 -3.13965 0.00336 0.00279 -3.13739 3.14044 -0.00271 -0.00278 3.13726</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">-0.00001 -0.00002 -0.00011 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00005 -0.00004 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">-0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00010 0.00001 -0.00009 -0.00010 -0.00012 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00017 0.00005 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00010 -0.00001 0.00005 0.00001 -0.00006 0.00003 -0.00002 0.00013 0.00010 -0.00007 0.00000 -0.00010 -0.00007 -0.00007 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00006 0.00008 0.00000 -0.00006 -0.00002 -0.00007 0.00005 0.00006 0.00003 -0.00006 -0.00001 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00006 0.00005 0.00008 0.00013 0.00011 0.00000 0.00000 -0.00007 -0.00006 -0.00011 -0.00011 -0.00004 -0.00004 0.00020 0.00036 0.00028 -0.00003 0.00013 0.00006 0.00003 0.00000 0.00004 0.00026 0.00024 0.00028 0.00031 0.00032 0.00035 0.00001 0.00002 0.00005 -0.00002 0.00001 -0.00004 0.00004 0.00007 0.00002 -0.00006 -0.00003 -0.00008 0.00030 0.00009 0.00023 0.00025 0.00004 0.00017 0.00030 0.00009 0.00023 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">0.00003 -0.00006 -0.00008 -0.00006 -0.00002 0.00002 0.00007 0.00007 -0.00008 -0.00007 -0.00011 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00005 -0.00002 0.00003 0.00000 0.00002 0.00017 0.00010 0.00000 0.00002 -0.00002 0.00010 -0.00002 -0.00008 0.00000 -0.00012 -0.00003 0.00018 -0.00004 0.00000 -0.00002 0.00007 0.00013 -0.00007 0.00001 -0.00012 0.00003 -0.00001 -0.00002 -0.00008 0.00003 0.00005 0.00004 0.00003 0.00011 -0.00007 -0.00006 -0.00006 0.00002 0.00002 0.00009 -0.00004 -0.00008 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00005 -0.00006 0.00004 0.00002 -0.00002 0.00008 -0.00006 0.00003 -0.00010 0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00008 0.00021 0.00011 0.00003 -0.00011 -0.00004 -0.00006 0.00012 0.00015 0.00010 -0.00004 -0.00021 -0.00010 -0.00017 -0.00033 -0.00023 0.00009 -0.00006 0.00023 0.00007 0.00052 0.00055 0.00037 0.00040 -0.00110 -0.00116 -0.00118 -0.00140 -0.00146 -0.00148 -0.00075 -0.00071 -0.00074 -0.00042 -0.00038 -0.00040 0.00024 0.00026 0.00020 -0.00001 0.00001 -0.00005 -0.00003 -0.00007 0.00003 -0.00011 -0.00015 -0.00005 -0.00006 -0.00011 0.00000 -0.00003 -0.00005 0.00012 0.00005 0.00002 0.00020 0.00003 0.00001 0.00018 0.00002 -0.00005 -0.00001 -0.00007 -0.00003 0.00002 -0.00001 0.00005 0.00002 -0.00001 0.00008 0.00005 0.00001 0.00005 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">0.00000 -0.00004 -0.00005 -0.00005 -0.00004 0.00001 -0.00004 0.00008 -0.00017 -0.00017 -0.00023 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00006 0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00020 0.00022 0.00012 -0.00001 -0.00001 -0.00005 0.00008 -0.00003 0.00001 -0.00001 -0.00006 -0.00002 0.00012 -0.00001 -0.00002 0.00011 0.00017 0.00006 -0.00007 -0.00009 -0.00019 -0.00004 0.00001 0.00003 -0.00008 0.00002 0.00005 0.00010 0.00011 0.00011 -0.00013 -0.00008 -0.00013 0.00007 0.00008 0.00012 -0.00010 -0.00009 -0.00008 -0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00006 -0.00006 0.00000 0.00006 -0.00004 0.00009 -0.00005 0.00002 -0.00010 0.00008 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00009 0.00017 0.00015 0.00003 -0.00011 -0.00007 -0.00008 0.00013 0.00015 0.00011 -0.00003 -0.00014 -0.00005 -0.00009 -0.00021 -0.00012 0.00009 -0.00006 0.00016 0.00001 0.00041 0.00044 0.00033 0.00036 -0.00090 -0.00080 -0.00090 -0.00143 -0.00132 -0.00142 -0.00073 -0.00071 -0.00070 -0.00016 -0.00014 -0.00013 0.00056 0.00058 0.00055 0.00000 0.00003 0.00000 -0.00004 -0.00006 -0.00001 -0.00006 -0.00008 -0.00003 -0.00012 -0.00014 -0.00009 0.00027 0.00004 0.00035 0.00029 0.00006 0.00037 0.00033 0.00010 0.00041 0.00003 -0.00003 0.00000 -0.00005 -0.00004 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00008 0.00005 0.00001 0.00004 -0.00003 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.81992 2.69287 2.35469 2.65589 2.76507 2.79399 2.64942 2.70151 2.79775 2.79597 2.79622 2.92423 2.91734 2.08093 2.08560 2.09176 2.10879 2.09064 2.69392 2.67898 2.08574 2.11355 2.08689 2.08776 2.11298 2.08634 2.65173 2.06298 2.67030 2.06709 2.67819 2.06779 2.67232 2.06738 2.07855 2.09372 2.09388 1.90148 2.04727 1.95338 2.12623 2.19900 1.97341 1.97145 1.94953 1.82595 1.89224 1.85973 1.97142 1.95925 1.94640 1.79096 1.96402 1.93076 1.91185 1.96520 1.90027 1.93927 1.97357 1.89760 1.89588 1.88488 1.86942 2.12812 1.89180 2.26325 2.12550 2.08458 2.07309 1.93103 1.96952 1.91128 1.88297 1.87866 1.88764 1.91027 1.97873 1.91753 1.88292 1.88479 1.88705 2.09659 2.08797 2.09857 2.11223 2.10647 2.06448 2.10933 2.10370 2.07016 2.09022 2.07554 2.11743 2.01694 2.18134 2.08491 1.83612 1.94426 1.94417 1.91342 1.91342 1.91106 -0.29612 1.81179 -2.37430 -2.99770 0.14962 -3.13841 0.00167 3.13957 1.06767 -1.07176 -0.24728 -2.30048 1.85285 2.99110 0.93790 -1.19196 0.07099 -3.06428 3.11093 -0.02435 -3.13532 0.00153 0.11730 -3.02903 -1.37267 0.76460 2.83843 2.67501 -1.47091 0.60293 0.97216 -1.13943 3.04016 -3.06417 1.10743 -0.99616 -3.04205 1.13817 -0.97528 0.99323 -1.10973 3.06001 0.31744 2.40730 -1.75871 -1.73706 0.35281 2.46998 2.32710 -1.86622 0.25095 3.12286 0.94125 -1.08061 -1.14512 2.95645 0.93460 1.08068 -1.10093 -3.12279 3.13315 -0.01902 -0.00374 3.12728 -3.13262 0.01368 0.00438 -3.13251 -0.00008 3.14062 -3.13103 0.00968 -0.00117 -3.14114 3.13582 -0.00415 -3.13968 0.00333 0.00278 -3.13739 3.14047 -0.00269 -0.00279 3.13723</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000110 0.000014 0.003734 0.000779</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">-8.179076e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 9 9 17 18 7 9 10 8 11 12 7 8 19 20 21 22 23 13 14 24 25 26 27 28 29 15 30 16 31 17 32 17 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4922 1.425 1.2461 1.4055 1.4632 1.4785 1.402 1.4295 1.4806 1.4797 1.4798 1.5474 1.5438 1.1012 1.1036 1.1069 1.1159 1.1063 1.4256 1.4177 1.1037 1.1184 1.1043 1.1048 1.1181 1.104 1.4032 1.0917 1.4131 1.0939 1.4172 1.0942 1.4142 1.094 1.0999 1.108 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 17 7 7 9 8 8 11 1 1 1 7 7 8 4 4 4 6 6 20 5 5 5 6 6 22 1 1 2 4 4 13 5 5 5 24 24 25 5 5 5 27 27 28 10 10 15 10 10 16 13 13 17 14 14 17 3 3 15 3 3 3 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 18 9 10 10 11 12 12 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 2 4 4 13 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 17 32 32 17 33 33 15 16 16 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">108.9452 117.3018 111.9202 121.8223 125.9954 113.0571 112.9433 111.6929 104.62 108.4179 106.5572 112.9497 112.2587 111.5195 102.6151 112.5333 110.6257 109.5339 112.5982 108.8788 111.106 113.0678 108.7212 108.6301 108.0005 107.121 121.9343 108.3917 129.6729 121.7867 119.4366 118.7761 110.6342 112.839 109.502 107.8936 107.6437 108.1614 109.4467 113.3687 109.8599 107.889 107.9961 108.1246 120.1268 119.6303 120.2402 121.0227 120.6943 118.2825 120.8587 120.5335 118.6077 119.7628 118.9147 121.3224 115.5606 124.9871 119.4522 105.202 111.3982 111.3924 109.6321 109.6315 109.4942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">9 9 9 6 6 18 18 17 17 17 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 4 4 14 14 4 4 13 13 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">6 6 6 9 9 17 17 18 18 18 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">7 8 19 2 4 15 16 34 35 36 6 20 21 6 20 21 1 2 1 2 13 14 13 14 6 22 23 6 22 23 24 25 26 24 25 26 27 28 29 27 28 29 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 3 16 3 16 3 15 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-16.9715 103.7983 -136.0463 -171.7573 8.5787 -179.8139 0.1001 179.8769 61.164 -61.414 -14.1665 -131.7998 106.1634 171.3827 53.7494 -68.2874 4.0626 -175.5669 178.2338 -1.3957 -179.6644 0.0628 6.7017 -173.5711 -78.5964 43.854 162.6816 153.3488 -84.2008 34.6268 55.7423 -65.244 174.2284 -175.5548 63.4589 -57.0687 -174.3287 65.1788 -55.9112 56.9081 -63.5844 175.3256 18.1905 137.9319 -100.7661 -99.5223 20.2191 141.5211 133.3402 -106.9184 14.3836 178.9108 53.927 -61.9347 -65.6275 169.3887 53.5271 61.8994 -63.0843 -178.946 179.5149 -1.0882 -0.2141 179.1829 -179.4838 0.7835 0.2517 -179.481 -0.0058 179.9448 -179.399 0.5516 -0.0678 -179.9766 179.6712 -0.2377 -179.8886 0.1923 0.1599 -179.7592 179.9341 -0.155 -0.1593</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.213405"
                                 y3="1.79714"
                                 z3="-0.677945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.35353"
                                 y3="2.942097"
                                 z3="-0.096832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.056147"
                                 y3="-0.603207"
                                 z3="0.615089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.30043"
                                 y3="0.588641"
                                 z3="-0.430807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.144114"
                                 y3="-1.304094"
                                 z3="-0.049841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.62552"
                                 y3="0.404294"
                                 z3="-0.907233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.325189"
                                 y3="-0.424493"
                                 z3="-0.811412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.660921"
                                 y3="0.092851"
                                 z3="0.184246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.858831"
                                 y3="1.882266"
                                 z3="-0.362202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.062909"
                                 y3="0.240903"
                                 z3="-0.171965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.32751"
                                 y3="-1.315332"
                                 z3="-0.960436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.474321"
                                 y3="-1.977105"
                                 z3="1.241097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.986598"
                                 y3="1.248731"
                                 z3="0.20152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.484343"
                                 y3="-1.092352"
                                 z3="-0.288753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.306878"
                                 y3="0.917697"
                                 z3="0.453103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.818947"
                                 y3="-1.433656"
                                 z3="-0.035271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.716273"
                                 y3="-0.429793"
                                 z3="0.332456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.595148"
                                 y3="-1.942271"
                                 z3="0.517622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.063136"
                                 y3="0.408877"
                                 z3="-1.925459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.400856"
                                 y3="-1.230135"
                                 z3="-0.048198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.068804"
                                 y3="-0.902108"
                                 z3="-1.780051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.460512"
                                 y3="0.865674"
                                 z3="0.163085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.185362"
                                 y3="0.190195"
                                 z3="1.184986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.062926"
                                 y3="-0.830214"
                                 z3="-1.913042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.225109"
                                 y3="-0.820322"
                                 z3="-0.560669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.586402"
                                 y3="-2.361802"
                                 z3="-1.191864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.778283"
                                 y3="-3.01653"
                                 z3="1.033734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.27376"
                                 y3="-1.496567"
                                 z3="1.824183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.568236"
                                 y3="-2.025956"
                                 z3="1.866558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.661278"
                                 y3="2.292614"
                                 z3="0.291269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.793388"
                                 y3="-1.881623"
                                 z3="-0.575768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.036628"
                                 y3="1.673765"
                                 z3="0.741348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.130702"
                                 y3="-2.468951"
                                 z3="-0.129588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.647378"
                                 y3="-1.779312"
                                 z3="0.786203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.506864"
                                 y3="-2.315292"
                                 z3="-0.506578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.105975"
                                 y3="-2.603531"
                                 z3="1.238214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2O3/c1-14(2)8-12-9-15(13(16)18-12)10-4-6-11(17-3)7-5-10/h4-7,12H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,18,13,14,15,16,8,7,10,17,6,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.1/rA:36OO1ONNCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s1s2s4;s4;s5;s5;s10;s10;s13;s14;s3s15s16;s3;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.260034 0.000000 7.764019 6.506967 0.000000 2.276185 2.377628 5.586351 0.000000 3.706724 5.692176 9.250847 4.301336 0.000000 1.470521 3.501304 7.895602 2.380548 2.441278 0.000000 2.396329 3.576126 6.541276 1.490447 3.049594 1.544969 0.000000 2.396513 4.374476 8.755421 3.452100 1.496572 1.536352 2.591259 0.000000 1.393489 1.203741 6.489964 1.410668 4.587324 2.366992 2.395917 3.369320 0.000000 3.662257 3.050966 4.156672 1.430599 5.432773 3.764548 2.560206 4.739554 2.534432 0.000000 4.411908 6.603938 10.526620 5.401588 1.493230 3.203232 4.102972 2.463898 5.527351 6.624274 0.000000 4.799936 6.555114 9.649316 5.176841 1.492817 3.701952 4.066993 2.462371 5.526037 6.130026 2.452065 0.000000 4.325995 2.903911 3.608718 2.462936 6.645730 4.818095 3.846251 5.764619 2.969110 1.417184 7.837138 7.295904 0.000000 4.708925 4.437498 3.716716 2.455877 5.637503 4.417402 2.934736 5.301149 3.787375 1.403145 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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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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                            size="216">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13238 0.85927 0.95206 0.89432 1.06450 1.08815 1.27769 0.24726 0.28175 0.44360 1.13243 0.85924 0.97232 0.82953 1.24683 1.10374 1.07031 0.38906 0.24140 0.37075 1.13229 0.85938 0.94387 0.89221 1.05391 1.09312 1.30260 0.25117 0.25997 0.47040 1.15912 0.83111 0.81356 0.72735 0.96790 0.94849 1.17899 0.16936 0.09126 0.41734 1.15951 0.83082 0.83987 0.75685 1.06016 0.96554 0.94950 0.25895 0.16398 0.12075 1.17447 0.81390 0.75064 0.56417 0.89595 0.69400 0.95173 0.03989 0.02981 0.15646 1.17431 0.81421 0.73502 0.65038 0.80738 0.87547 0.95462 0.05575 0.11656 0.22284 1.17436 0.81412 0.73511 0.64130 0.90452 0.81723 0.90500 0.17976 0.09023 0.14134 1.17442 0.81428 0.79666 0.12005 0.81879 0.88576 0.80927 0.10872 0.10709 0.13985 1.17434 0.81412 0.76271 0.29690 0.80804 0.94450 0.84013 -0.07277 -0.17313 0.18070 1.17429 0.81431 0.73579 0.68653 0.84558 0.94919 0.88472 0.13684 0.23460 0.16193 1.17430 0.81432 0.73613 0.68331 0.93999 0.91127 0.82603 0.22080 0.19838 0.12273 1.17432 0.81407 0.74999 0.55280 0.91222 0.95453 0.77369 0.00727 0.15710 0.22012 1.17429 0.81406 0.74537 0.54715 0.92566 0.91427 0.80860 0.07861 0.10164 0.25731 1.17433 0.81405 0.74976 0.55512 0.93621 0.91169 0.79033 0.10417 0.10866 0.23705 1.17426 0.81409 0.74320 0.52691 0.91062 0.93117 0.81926 0.04837 0.14786 0.26765 1.17442 0.81402 0.77745 0.29006 0.77412 0.95733 0.82419 -0.01711 -0.11123 0.18262 1.17432 0.81428 0.75126 0.67933 0.93167 0.75003 0.97182 0.20318 0.07911 0.18540 0.51675 0.23838 0.50844 0.23590 0.51277 0.24877 0.51136 0.25545 0.51063 0.26527 0.51608 0.25758 0.51489 0.27803 0.51375 0.25443 0.51383 0.25955 0.51563 0.27675 0.51484 0.25497 0.50413 0.19539 0.52101 0.23179 0.51305 0.22896 0.51907 0.23614 0.51421 0.24147 0.51730 0.26176 0.51741 0.26220</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0048 -6.5156 -0.2638</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8222</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.9081 -114.5621 -106.0131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0065 0.1838 0.5870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.9197 -12.7344 -4.1853 -2.0065 0.1838 0.5870</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.8804 -26.0020 12.8063 55.7222 -62.3469 9.2482 -5.6388 10.5511 14.4734 -0.7006</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6593.3149 -1521.4468 -388.2821 -188.2951 -191.3103 35.3982 80.9346 -221.0732 70.4054 -1299.7586 -1283.6330 -299.6871 8.6023 -74.6101 4.0370</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.280349"
                                 y3="1.914844"
                                 z3="-0.900489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.392294"
                                 y3="3.05524"
                                 z3="-0.128068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.963132"
                                 y3="-0.716948"
                                 z3="0.784844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.380041"
                                 y3="0.689741"
                                 z3="-0.519576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.000946"
                                 y3="-1.311933"
                                 z3="0.071457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.674237"
                                 y3="0.482564"
                                 z3="-1.042619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.333506"
                                 y3="-0.288926"
                                 z3="-1.084463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.553545"
                                 y3="0.096275"
                                 z3="0.166034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.923898"
                                 y3="1.980993"
                                 z3="-0.468783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.966813"
                                 y3="0.332225"
                                 z3="-0.200631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.131213"
                                 y3="-1.499241"
                                 z3="-0.864909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.278433"
                                 y3="-1.91899"
                                 z3="1.392193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.883489"
                                 y3="1.274663"
                                 z3="0.350566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.408442"
                                 y3="-0.995104"
                                 z3="-0.430652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.194993"
                                 y3="0.883326"
                                 z3="0.660113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.729296"
                                 y3="-1.387691"
                                 z3="-0.117655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.629766"
                                 y3="-0.446232"
                                 z3="0.432466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.453284"
                                 y3="-2.07748"
                                 z3="0.561803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.23115"
                                 y3="0.402712"
                                 z3="-1.989234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.414426"
                                 y3="-1.202974"
                                 z3="-0.471274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.037851"
                                 y3="-0.572493"
                                 z3="-2.112775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.399882"
                                 y3="0.82011"
                                 z3="0.236984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.945772"
                                 y3="0.214945"
                                 z3="1.082792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.875469"
                                 y3="-1.110932"
                                 z3="-1.865913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.065487"
                                 y3="-0.986384"
                                 z3="-0.525752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.348655"
                                 y3="-2.576884"
                                 z3="-0.969441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.507455"
                                 y3="-2.992018"
                                 z3="1.26299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.139659"
                                 y3="-1.445784"
                                 z3="1.925678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.386831"
                                 y3="-1.835861"
                                 z3="2.037968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.562172"
                                 y3="2.303977"
                                 z3="0.520933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.733917"
                                 y3="-1.741463"
                                 z3="-0.860197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.90435"
                                 y3="1.60144"
                                 z3="1.082586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.033633"
                                 y3="-2.420818"
                                 z3="-0.309731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.500257"
                                 y3="-2.065724"
                                 z3="0.898737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.410471"
                                 y3="-2.351816"
                                 z3="-0.510806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.879383"
                                 y3="-2.816258"
                                 z3="1.15562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2O3/c1-14(2)8-12-9-15(13(16)18-12)10-4-6-11(17-3)7-5-10/h4-7,12H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,18,13,14,15,16,8,7,10,17,6,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.1/rA:36OO1ONNCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s1s2s4;s4;s5;s5;s10;s10;s13;s14;s3s15s16;s3;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.337068 0.000000 7.888897 6.613879 0.000000 2.292846 2.397711 5.677128 0.000000 3.783811 5.668719 9.012082 4.179350 0.000000 1.492239 3.558417 7.944045 2.362166 2.494302 0.000000 2.405611 3.603335 6.582186 1.478507 3.081871 1.547419 0.000000 2.462863 4.339986 8.577765 3.300513 1.480595 1.543776 2.576955 0.000000 1.425027 1.246072 6.596029 1.402032 4.539102 2.374503 2.387337 3.296999 0.000000 3.679476 3.044215 4.247645 1.429532 5.239840 3.740159 2.541350 4.541338 2.522921 0.000000 4.447997 6.613894 10.258142 5.242569 1.479652 3.161624 3.991948 2.469322 5.474527 6.401676 0.000000 4.893569 6.492783 9.339181 5.065352 1.479817 3.777461 4.178939 2.467837 5.470466 5.926016 2.449068 0.000000 4.394600 2.928947 3.693144 2.494564 6.433891 4.831278 3.853982 5.566326 3.008597 1.425588 7.640548 7.018097 0.000000 4.721835 4.442915 3.767044 2.458715 5.441872 4.384777 2.905931 5.115512 3.781325 1.417656 6.573418 6.042920 2.447001 0.000000 5.786093 4.266974 2.388043 3.769617 7.546338 6.124358 4.992497 6.812219 4.409597 2.451403 8.793636 8.015049 1.403213 2.812478 0.000000 6.051124 5.429923 2.500885 3.761016 6.733324 5.792372 4.318375 6.461944 4.981681 2.464009 7.896735 7.188197 2.832446 1.413063 2.445264 0.000000 6.502377 5.362040 1.405461 4.274971 7.688142 6.540565 5.192292 7.208693 5.238276 2.845721 8.918900 8.101216 2.453094 2.445509 1.417242 1.414152 0.000000 8.825306 7.809707 1.463231 6.546341 9.497840 8.670905 7.208997 9.273878 7.629008 5.149408 10.695861 9.768366 4.901523 4.303168 3.725039 2.890949 2.450085 0.000000 2.091873 4.308009 8.723268 3.220419 2.789093 1.101184 2.213148 2.200686 3.182161 4.563657 2.914065 4.233338 5.691616 5.090076 6.967448 6.498866 7.325128 9.385016 0.000000 3.264175 4.392599 6.518228 2.157464 2.645093 2.180504 1.103645 2.582642 3.221532 2.846117 3.749297 3.491092 4.205989 2.830803 5.184537 4.162883 5.180085 6.999818 2.860579 0.000000 3.033197 4.185242 6.665498 2.136406 3.754673 2.221742 1.106908 3.459615 3.039077 2.914359 4.378543 4.959760 4.244321 2.998748 5.265481 4.340098 5.317974 7.180055 2.403507 1.798288 0.000000 2.642860 4.603241 9.504142 4.092493 2.175352 2.174666 3.518358 1.115911 3.732053 5.406566 2.669907 2.975218 6.300814 6.121876 7.606915 7.471634 8.131241 10.275525 2.548764 3.675247 4.331738 0.000000 2.695524 4.006707 7.969188 3.062023 2.113658 2.159334 2.747778 1.106308 3.100691 4.119375 3.392364 2.534836 4.998091 4.765911 6.191476 6.017965 6.640616 8.721856 3.090961 2.602045 3.804191 1.787750 0.000000 4.101465 6.362072 10.197049 5.026322 2.135087 2.839448 3.719121 2.708069 5.208348 6.244048 1.103720 3.409496 7.502490 6.446777 8.688511 7.808038 8.835350 10.654162 2.238328 3.732601 3.883062 2.894354 3.765176 0.000000 4.783809 6.976962 11.109486 5.927370 2.173699 3.731693 4.815625 2.821448 5.936708 7.162239 1.118444 2.782414 8.310624 7.474539 9.521480 8.813387 9.757452 11.621331 3.479200 4.656420 5.288389 2.572825 3.709883 1.796576 0.000000 5.440118 7.549453 10.624021 5.963249 2.121294 4.064245 4.622705 3.414308 6.372078 6.995650 1.104320 2.674979 8.299442 6.960652 9.360684 8.209324 9.333652 10.921355 3.794970 4.196898 4.889562 3.727627 4.216612 1.782298 1.800111 0.000000 5.806715 7.445732 9.751748 5.811061 2.121082 4.555133 4.784474 3.413328 6.369596 6.569657 2.673090 1.104778 7.738297 6.469461 8.643463 7.539934 8.566514 10.027181 4.871356 3.971798 5.411842 3.949250 3.571546 3.669326 3.106385 2.421508 0.000000 5.239914 6.856717 10.193090 5.761397 2.180073 4.313655 4.988594 2.826668 5.937077 6.706080 2.791112 1.118142 7.694570 6.973739 8.746018 8.130131 8.951626 10.699048 4.731372 4.436406 5.822076 2.921170 2.877781 3.815506 2.660397 3.115250 1.797130 0.000000 4.891485 6.130403 8.517286 4.686201 2.125747 3.920829 4.044593 2.695381 5.188277 5.354077 3.403363 1.104033 6.348146 5.458535 7.253473 6.500352 7.330849 8.965772 4.610184 3.253802 4.933809 3.365115 2.304930 4.240502 3.803875 3.666384 1.786921 1.799215 0.000000 4.115438 2.192153 4.556552 2.731412 6.650197 4.869230 4.205401 5.583052 2.695255 2.182410 7.822176 7.259835 1.091676 3.437017 2.168808 3.924078 3.441863 5.860000 5.735127 4.705669 4.687283 6.150493 5.000129 7.668237 8.372765 8.590899 8.089412 7.806956 6.628144 0.000000 4.738777 4.981238 4.652102 2.695863 4.844730 4.073707 2.536612 4.776271 4.093683 2.188482 5.870132 5.498039 3.447387 1.093867 3.906117 2.158253 3.425572 4.940386 4.646931 2.248691 2.464672 5.841349 4.598136 5.733607 6.849371 6.140647 5.791700 6.507490 5.038734 4.354207 0.000000 6.502407 4.694717 2.566047 4.664132 8.485507 7.003298 5.975343 7.663275 5.085547 3.447706 9.749275 8.913317 2.174055 3.906595 1.094239 3.428737 2.165874 4.025527 7.860558 6.210362 6.273888 8.383661 6.989029 9.650691 10.425029 10.357958 9.585972 9.580735 8.117211 2.508946 5.000105 0.000000 6.883703 6.461980 2.797183 4.623071 7.131636 6.445660 4.921085 7.067745 5.921427 3.444255 8.235426 7.524273 3.926246 2.165301 3.447318 1.094014 2.192082 2.594641 7.073935 4.614593 4.821230 8.127709 6.681291 8.166480 9.214024 8.409656 7.724489 8.529387 6.861211 5.017857 2.460331 4.344566 0.000000 9.807200 8.647882 2.048151 7.546039 10.560675 9.717715 8.273932 10.309706 8.565285 6.130071 11.778050 10.790977 5.724791 5.370297 4.436057 3.963954 3.328646 1.099916 10.446714 8.078582 8.253607 11.295087 9.719197 11.745726 12.692205 12.006169 11.052621 11.701563 9.955160 6.604673 6.037356 4.496735 3.688356 0.000000 8.803690 7.940707 2.133451 6.540732 9.486578 8.583649 7.075721 9.316912 7.674584 5.200613 10.582031 9.883502 5.131561 4.226503 4.092131 2.876249 2.773432 1.107964 9.189711 6.921027 6.878456 10.337472 8.885641 10.448764 11.556913 10.771248 10.095616 10.865661 9.173603 6.127830 4.729139 4.520568 2.386326 1.804521 0.000000 8.824549 7.994556 2.133445 6.539102 9.071860 8.530631 7.071448 8.976436 7.702622 5.201977 10.297044 9.204708 5.134114 4.228510 4.095072 2.878352 2.775161 1.108050 9.275377 6.697873 7.122538 10.008587 8.392052 10.353499 11.223441 10.449208 9.389097 10.141617 8.370783 6.133802 4.733243 4.524608 2.389649 1.804584 1.809624 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7635742 0.1838273 0.1576449</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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 9016 LenP2D= 28907.</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= 216 RedAO= T EigKep= 5.06D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 209 209 210 210 211 MxSgAt= 36 MxSgA2= 36.</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">-839.922057402175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.878070567404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043986834771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.134847605173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256777037769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.181960665625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047113060452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.245388861429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063428195805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248401843867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003012982437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248758542746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356698879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248803840256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045297511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248808697779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004857523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248752713590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055984190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248752669784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248753014648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000344864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248753104016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248753116458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248753117230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248753117283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.248753117298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-840.248753117</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.368152176488e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.565121426532e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.585810815228e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   402653184 MDV=   127857237</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857237 LenY=   127810140</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.88736617e-01 -2.56343841e+00 -1.03771262e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009662387 0.009439914 -0.004801267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032972555 0.057064002 0.015848858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010042471 0.002344463 0.002665761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008489930 -0.004040364 -0.001821194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014412181 0.007331971 0.013293219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005068445 0.006292565 0.001985146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009801834 -0.004993946 0.000374620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917636 -0.008420487 -0.005421416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014083727 -0.051363973 -0.011494058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016041354 0.008874637 -0.002476369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012499762 -0.008288463 -0.005822640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009586767 -0.008394085 -0.008066047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005473438 0.013878696 0.000973397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005604299 -0.002803665 -0.001653452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000279938 -0.003906672 -0.000574211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001296338 -0.005327878 -0.000598265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005534455 0.013547668 0.003545904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009888076 0.009782926 0.003895064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718651 -0.006617815 0.004267182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001677966 0.003719539 -0.002921946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000211447 0.001209119 0.002300362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002209892 -0.001600428 -0.001846375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001119116 -0.003870188 -0.004767554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117724 0.001507579 -0.001592809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005861017 0.005342642 0.006132556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652105 -0.001498735 -0.000103793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001329873 -0.001476348 -0.000358484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007204134 0.005935035 0.003296145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001121706 0.000876410 0.001218194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000492427 -0.004261995 -0.000826049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003637409 -0.002239837 -0.001304550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002310027 0.000727611 0.000664801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001973899 -0.005443725 -0.000427029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002989191 -0.007901323 -0.000603622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190815 -0.006816020 -0.006799531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002234522 -0.008608831 0.003819451</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057064002</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010083950</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">-840.259874669216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259954384342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079715126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259954191133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000193209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259771415573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000182775561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259770836140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000579433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259771828248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000992108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259771887460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259771909766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259771910048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259771910130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259771910176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-840.259771910</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.362510192988e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.560313643439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583661162727e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   402653184 MDV=   127857237</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857237 LenY=   127810140</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.800010 -18.790709 -18.747741 -14.054551 -14.008584 -10.043984 -9.975903 -9.961168 -9.953504 -9.952761 -9.951019 -9.935704 -9.924835 -9.923629 -9.912575 -9.910187 -9.902375 -9.901368 -1.013296 -0.966074 -0.937514 -0.878281 -0.851974 -0.774473 -0.722262 -0.691817 -0.682065 -0.650699 -0.648323 -0.639292 -0.593762 -0.571740 -0.552408 -0.535886 -0.514133 -0.486965 -0.473184 -0.462647 -0.448512 -0.434881 -0.426220 -0.421996 -0.412273 -0.408958 -0.398895 -0.392735 -0.380858 -0.376438 -0.372839 -0.366462 -0.361335 -0.356772 -0.349474 -0.343847 -0.338199 -0.334226 -0.326044 -0.317157 -0.305578 -0.291968 -0.279852 -0.247179 -0.239726 -0.228081 -0.226506 -0.180151 -0.176912 -0.039978 -0.035273 0.008682 0.024858 0.044635 0.061583 0.078029 0.080014 0.088862 0.090746 0.095619 0.098400 0.109595 0.110713 0.115085 0.119193 0.132369 0.144603 0.147322 0.153457 0.158571 0.160659 0.167419 0.168752 0.175664 0.179180 0.182990 0.185283 0.195065 0.196751 0.201783 0.210121 0.220138 0.230628 0.235629 0.245968 0.252632 0.262840 0.268226 0.275805 0.282254 0.291221 0.294139 0.298001 0.303180 0.308816 0.313759 0.316589 0.323870 0.329301 0.336533 0.344602 0.356822 0.362849 0.365723 0.369550 0.376137 0.383527 0.387142 0.400912 0.406206 0.408675 0.423310 0.425679 0.429694 0.435152 0.447487 0.456618 0.465197 0.491973 0.503117 0.512100 0.518310 0.531120 0.562137 0.583865 0.609578 0.615747 0.633130 0.648848 0.661391 0.688946 0.702506 0.724642 0.736804 0.759028 0.776835 0.787582 0.795089 0.802743 0.831014 0.852059 0.862609 0.883011 0.885359 0.911185 0.920495 0.926082 0.939291 0.946544 0.962820 0.975780 0.993649 1.013574 1.026801 1.035097 1.043751 1.049176 1.058021 1.065715 1.086539 1.097671 1.110992 1.129059 1.130823 1.143624 1.152577 1.176345 1.210237 1.248182 1.263788 1.304210 1.335747 1.361645 1.372714 1.443355 1.476396 1.529438 1.668819 1.766176 1.795298 22.272796 22.396614 22.476646 22.511961 22.523571 22.554686 22.576711 22.580666 22.601543 22.627116 22.635433 22.724297 22.781678 31.501388 31.518081 41.510369 41.557481 41.563566</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.115873 29.116530 29.117158 22.045107 22.050469 15.958117 15.958065 15.956954 15.956831 15.957012 15.958353 15.957332 15.957663 15.957880 15.954554 15.954465 15.954369 15.954438 2.316016 2.538180 2.688505 2.098339 1.760760 1.597603 1.685940 1.716945 1.608575 1.425682 1.571015 1.669538 1.588174 1.802498 1.522880 1.504802 1.579756 1.393506 1.549778 1.225463 1.428262 1.221826 1.344035 1.457979 1.152508 1.130712 1.306286 1.471897 1.274147 1.452629 1.500504 1.752170 1.219197 1.581936 1.450381 1.391891 1.151445 1.228004 1.446147 1.513125 2.058932 1.514172 2.081374 2.352837 1.767561 1.862904 1.812505 1.679293 1.795725 1.417542 1.935429 2.157673 2.064419 1.877930 1.143477 1.398156 1.286930 1.329427 1.387976 1.784033 1.387320 1.794193 1.245447 1.312689 1.659659 1.952769 1.344065 1.481729 1.282003 1.529205 1.480221 1.226866 1.520974 1.437845 1.444791 1.297255 1.590968 1.480865 1.642216 1.562335 1.228969 1.425322 1.111807 1.342619 1.772769 1.518748 1.550443 1.828496 1.712558 1.882156 1.981048 1.671012 1.487266 1.489686 1.573031 1.369615 1.967540 1.246959 1.712619 1.505608 2.264930 2.308354 1.946456 1.765270 1.611752 1.619418 1.691836 2.130413 2.065440 1.879814 1.817994 1.942394 1.993818 2.180237 1.767191 1.866257 2.173306 2.211582 1.523623 2.332505 2.048018 3.136543 1.712754 2.308858 2.368937 2.488109 2.434829 2.632450 2.502068 2.061370 2.470624 2.346695 2.553481 2.444569 2.474619 2.584184 2.734313 2.425999 2.538627 2.692699 2.757671 2.920649 2.749866 2.872900 2.959589 2.817073 2.889498 2.754817 2.934115 2.850632 2.660722 2.708957 2.710909 2.646713 2.816391 2.553837 3.025230 2.887852 2.649070 2.706475 2.686913 2.636870 2.880977 2.754647 2.866261 2.876460 2.790231 2.783714 2.641709 2.641662 2.969044 2.781154 2.937228 3.148946 4.034600 3.052538 3.894676 4.943382 5.278052 5.372396 57.409040 57.395184 57.407580 57.390743 57.393758 57.407677 57.407672 57.398162 57.398201 57.388766 57.385786 57.398637 57.383084 80.072447 80.072107 105.848444 105.841579 105.840700</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.362510192988D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3226.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T01:44:21.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.240984 -0.215612 -0.258917 -0.304494 -0.105934 -0.071021 -0.406534 -0.402955 0.225118 0.424456 -0.623775 -0.627280 -0.316111 -0.366970 -0.381356 -0.383398 0.334131 -0.540411 0.244868 0.255661 0.238463 0.233194 0.224098 0.226344 0.207078 0.231821 0.226618 0.207618 0.230188 0.300480 0.247197 0.257981 0.244785 0.244323 0.220940 0.220392</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-10.04398 -9.97590 -9.96117 -9.95350 -9.95276 -9.95102 -9.93570 -9.92483 -9.92363 -9.91257 -9.91019 -9.90237 -9.90137 -1.01330 -0.96607 -0.93751 -0.87828 -0.85197 -0.77447 -0.72226 -0.69182 -0.68207 -0.65070 -0.64832 -0.63929 -0.59376 -0.57174 -0.55241 -0.53589 -0.51413 -0.48697 -0.47318 -0.46265 -0.44851 -0.43488 -0.42622 -0.42200 -0.41227 -0.40896 -0.39889 -0.39273 -0.38086 -0.37644 -0.37284 -0.36646 -0.36134 -0.35677 -0.34947 -0.34385 -0.33820 -0.33423 -0.32604 -0.31716 -0.30558 -0.29197 -0.27985 -0.24718 -0.23973 -0.22808 -0.22651 -0.18015 -0.17691</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.03998 -0.03527 0.00868 0.02486 0.04463 0.06158 0.07803 0.08001 0.08886 0.09075 0.09562 0.09840 0.10959 0.11071 0.11508 0.11919 0.13237 0.14460 0.14732 0.15346 0.15857 0.16066 0.16742 0.16875 0.17566 0.17918 0.18299 0.18528 0.19507 0.19675 0.20178 0.21012 0.22014 0.23063 0.23563 0.24597 0.25263 0.26284 0.26823 0.27580 0.28225 0.29122 0.29414 0.29800 0.30318 0.30882 0.31376 0.31659 0.32387 0.32930 0.33653 0.34460 0.35682 0.36285 0.36572 0.36955 0.37614 0.38353 0.38714 0.40091 0.40621 0.40868 0.42331 0.42568 0.42969 0.43515 0.44749 0.45662 0.46520 0.49197 0.50312 0.51210 0.51831 0.53112 0.56214 0.58387 0.60958 0.61575 0.63313 0.64885 0.66139 0.68895 0.70251 0.72464 0.73680 0.75903 0.77684 0.78758 0.79509 0.80274 0.83101 0.85206 0.86261 0.88301 0.88536 0.91118 0.92049 0.92608 0.93929 0.94654 0.96282 0.97578 0.99365 1.01357 1.02680 1.03510 1.04375 1.04918 1.05802 1.06572 1.08654 1.09767 1.11099 1.12906 1.13082 1.14362 1.15258 1.17635 1.21024 1.24818 1.26379 1.30421 1.33575 1.36164 1.37271 1.44336 1.47640 1.52944 1.66882 1.76618 1.79530 22.27280 22.39661 22.47665 22.51196 22.52357 22.55469 22.57671 22.58067 22.60154 22.62712 22.63543 22.72430 22.78168 31.50139 31.51808 41.51037 41.55748 41.56357</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="216">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="216">-18.80001 -18.79071 -18.74774 -14.05455 -14.00858 -10.04398 -9.97590 -9.96117 -9.95350 -9.95276 -9.95102 -9.93570 -9.92483 -9.92363 -9.91257 -9.91019 -9.90237 -9.90137 -1.01330 -0.96607 -0.93751 -0.87828 -0.85197 -0.77447 -0.72226 -0.69182 -0.68207 -0.65070 -0.64832 -0.63929 -0.59376 -0.57174 -0.55241 -0.53589 -0.51413 -0.48697 -0.47318 -0.46265 -0.44851 -0.43488 -0.42622 -0.42200 -0.41227 -0.40896 -0.39889 -0.39273 -0.38086 -0.37644 -0.37284 -0.36646 -0.36134 -0.35677 -0.34947 -0.34385 -0.33820 -0.33423 -0.32604 -0.31716 -0.30558 -0.29197 -0.27985 -0.24718 -0.23973 -0.22808 -0.22651 -0.18015 -0.17691 -0.03998 -0.03527 0.00868 0.02486 0.04463 0.06158 0.07803 0.08001 0.08886 0.09075 0.09562 0.09840 0.10959 0.11071 0.11508 0.11919 0.13237 0.14460 0.14732 0.15346 0.15857 0.16066 0.16742 0.16875 0.17566 0.17918 0.18299 0.18528 0.19507 0.19675 0.20178 0.21012 0.22014 0.23063 0.23563 0.24597 0.25263 0.26284 0.26823 0.27580 0.28225 0.29122 0.29414 0.29800 0.30318 0.30882 0.31376 0.31659 0.32387 0.32930 0.33653 0.34460 0.35682 0.36285 0.36572 0.36955 0.37614 0.38353 0.38714 0.40091 0.40621 0.40868 0.42331 0.42568 0.42969 0.43515 0.44749 0.45662 0.46520 0.49197 0.50312 0.51210 0.51831 0.53112 0.56214 0.58387 0.60958 0.61575 0.63313 0.64885 0.66139 0.68895 0.70251 0.72464 0.73680 0.75903 0.77684 0.78758 0.79509 0.80274 0.83101 0.85206 0.86261 0.88301 0.88536 0.91118 0.92049 0.92608 0.93929 0.94654 0.96282 0.97578 0.99365 1.01357 1.02680 1.03510 1.04375 1.04918 1.05802 1.06572 1.08654 1.09767 1.11099 1.12906 1.13082 1.14362 1.15258 1.17635 1.21024 1.24818 1.26379 1.30421 1.33575 1.36164 1.37271 1.44336 1.47640 1.52944 1.66882 1.76618 1.79530 22.27280 22.39661 22.47665 22.51196 22.52357 22.55469 22.57671 22.58067 22.60154 22.62712 22.63543 22.72430 22.78168 31.50139 31.51808 41.51037 41.55748 41.56357</array>
                        <matrix cols="216"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13246 0.85920 0.95640 0.91008 1.05898 1.06888 1.27043 0.26787 0.28106 0.44334 1.13252 0.85917 0.97600 0.85142 1.22602 1.08944 1.06827 0.39699 0.26307 0.38030 1.13233 0.85936 0.94549 0.90184 1.05875 1.07883 1.29112 0.27380 0.25760 0.46524 1.15912 0.83110 0.81535 0.71974 0.98264 0.95922 1.15909 0.17909 0.08571 0.38561 1.15938 0.83099 0.83008 0.72498 1.09065 0.97671 0.94467 0.27320 0.16435 0.10789 1.17447 0.81391 0.74759 0.57952 0.90072 0.68579 0.95063 0.05614 0.02564 0.15767 1.17429 0.81420 0.73436 0.65145 0.81697 0.89118 0.94072 0.05990 0.12526 0.20589 1.17435 0.81414 0.73460 0.62826 0.91634 0.81237 0.90307 0.20050 0.07843 0.12364 1.17450 0.81427 0.79623 0.15029 0.80603 0.87077 0.79758 0.11113 0.10347 0.14644 1.17435 0.81414 0.76163 0.30851 0.80691 0.93349 0.84310 -0.06798 -0.14670 0.15554 1.17429 0.81434 0.73421 0.68931 0.84755 0.94438 0.88336 0.14086 0.22426 0.15894 1.17431 0.81434 0.73510 0.68419 0.93843 0.91686 0.81640 0.22092 0.20018 0.11108 1.17435 0.81408 0.75071 0.55805 0.89630 0.94867 0.78133 0.02698 0.16406 0.20677 1.17432 0.81406 0.74538 0.56102 0.91467 0.90215 0.81435 0.08424 0.10137 0.24768 1.17435 0.81408 0.74927 0.56089 0.92124 0.90207 0.80261 0.10278 0.09774 0.23393 1.17431 0.81410 0.74369 0.54263 0.89879 0.92160 0.81777 0.05891 0.15071 0.24735 1.17446 0.81404 0.77519 0.31361 0.76620 0.94070 0.82672 0.00031 -0.10507 0.16697 1.17435 0.81432 0.74804 0.68630 0.93848 0.73684 0.96004 0.21017 0.07824 0.18997 0.51891 0.23796 0.50847 0.22618 0.51401 0.24171 0.51025 0.26150 0.51337 0.26503 0.51573 0.26202 0.50836 0.29214 0.51283 0.25858 0.51283 0.26302 0.50913 0.29200 0.51365 0.25611 0.50605 0.19251 0.51867 0.23899 0.51118 0.23710 0.51570 0.24490 0.51303 0.24144 0.51182 0.26916 0.51183 0.26975</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.248697 -0.243203 -0.264356 -0.276673 -0.102899 -0.092084 -0.414211 -0.385707 0.229297 0.417002 -0.611509 -0.611811 -0.321291 -0.359243 -0.358964 -0.369859 0.326879 -0.536751 0.243135 0.265347 0.244275 0.228247 0.221603 0.222243 0.199501 0.228583 0.224153 0.198879 0.230241 0.301442 0.242337 0.251720 0.239406 0.245531 0.219019 0.218417</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">-7.27693401e-01 -2.74870382e+00 -2.30438276e-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">-1.8496 -6.9865 -0.5857</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2509</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.8128 -115.6296 -105.8784</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2060 -0.1479 2.3795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2941 -12.5226 -2.7715 -1.2060 -0.1479 2.3795</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.1097 -43.5616 12.5127 61.9227 -70.6131 5.9524 -3.6553 7.1759 17.7555 -1.2330</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6366.4901 -1626.5523 -477.6754 -161.2747 -236.3948 71.9314 107.3513 -249.6086 92.6302 -1234.2931 -1242.5515 -328.7143 25.5362 -82.7957 25.2629</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">-840.2597719</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.256E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.795E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.3708192,-9.3102764,-2.0605428,-0.8966004,-0.1099427,1.7691213</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7276934 -2.7487038 -0.2304383</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="-2.28034856"
                        y3="1.91484444"
                        z3="-0.90048862">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015403 -0.000018715 0.000017681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000047906 -0.000096552 -0.000016748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028440 -0.000012742 -0.000021857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000029735 0.000016067 -0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000054482 0.000033833 0.000045306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010789 0.000023449 0.000000021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026798 -0.000008747 -0.000008256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022465 -0.000111989 -0.000020544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000042970 0.000114295 0.000010655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000062809 -0.000027517 0.000016173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000062351 0.000018477 0.000062215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019632 0.000043372 -0.000082604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000053744 -0.000002071 -0.000014813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011715 -0.000000011 -0.000007933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000036965 0.000021365 0.000018493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023181 -0.000002857 0.000003399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000776 -0.000015555 -0.000005986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018561 -0.000003910 -0.000009929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003304 0.000012961 0.000006977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010393 -0.000001279 0.000004521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003916 0.000006156 -0.000000611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005382 0.000023885 0.000008385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002361 0.000021737 0.000009563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012294 -0.000000178 -0.000007153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006475 -0.000007138 -0.000008410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000015336 -0.000005289 -0.000010716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001812 -0.000013332 0.000009993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004867 -0.000011600 0.000005921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002526 -0.000010874 0.000014150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002709 0.000002987 0.000003598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001459 0.000010963 0.000000339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005720 -0.000008016 -0.000003357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012528 0.000002092 -0.000001497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003265 -0.000004017 -0.000007141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004679 0.000005766 -0.000000784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007233 0.000004981 -0.000008183</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.39229393"
                        y3="3.05523992"
                        z3="-0.12806782"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.96313184"
                        y3="-0.71694849"
                        z3="0.78484448"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.38004134"
                        y3="0.6897406"
                        z3="-0.51957612"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.00094595"
                        y3="-1.311933"
                        z3="0.07145736"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.67423692"
                        y3="0.48256389"
                        z3="-1.04261896"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33350622"
                        y3="-0.28892621"
                        z3="-1.08446348"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.55354516"
                        y3="0.09627456"
                        z3="0.16603377"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.92389812"
                        y3="1.98099333"
                        z3="-0.46878282"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.96681318"
                        y3="0.332225"
                        z3="-0.20063077"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.13121326"
                        y3="-1.49924134"
                        z3="-0.86490902"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.27843297"
                        y3="-1.91898976"
                        z3="1.39219294"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.88348869"
                        y3="1.27466294"
                        z3="0.35056631"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.40844207"
                        y3="-0.99510391"
                        z3="-0.43065215"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.19499302"
                        y3="0.88332567"
                        z3="0.66011269"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.72929554"
                        y3="-1.38769112"
                        z3="-0.11765516"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.6297662"
                        y3="-0.44623186"
                        z3="0.43246646"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.45328391"
                        y3="-2.07748049"
                        z3="0.56180297"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.23114977"
                        y3="0.40271223"
                        z3="-1.9892335"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.41442603"
                        y3="-1.20297388"
                        z3="-0.47127417"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.03785148"
                        y3="-0.57249319"
                        z3="-2.11277492"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.39988154"
                        y3="0.82010988"
                        z3="0.23698424"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.94577157"
                        y3="0.21494533"
                        z3="1.08279246"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.8754693"
                        y3="-1.11093169"
                        z3="-1.86591325"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.06548655"
                        y3="-0.98638427"
                        z3="-0.52575192"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.34865463"
                        y3="-2.57688442"
                        z3="-0.9694406"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5074551"
                        y3="-2.99201781"
                        z3="1.26299013"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.13965906"
                        y3="-1.44578419"
                        z3="1.92567825"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.3868311"
                        y3="-1.8358613"
                        z3="2.03796796"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.56217185"
                        y3="2.30397728"
                        z3="0.52093303"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.73391722"
                        y3="-1.74146339"
                        z3="-0.86019699"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9043498"
                        y3="1.60144011"
                        z3="1.08258616"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.03363279"
                        y3="-2.42081807"
                        z3="-0.30973122"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.5002573"
                        y3="-2.06572377"
                        z3="0.89873704"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.41047108"
                        y3="-2.35181588"
                        z3="-0.51080613"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.87938303"
                        y3="-2.81625815"
                        z3="1.15562037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N2O3/c1-14(2)8-12-9-15(13(16)18-12)10-4-6-11(17-3)7-5-10/h4-7,12H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,18,13,14,15,16,8,7,10,17,6,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.1/rA:36OO1ONNCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s1s2s4;s4;s5;s5;s10;s10;s13;s14;s3s15s16;s3;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213837</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.28035"
                        y3="1.91484"
                        z3="-0.90049"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.39229"
                        y3="3.05524"
                        z3="-0.12807"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.96313"
                        y3="-0.71695"
                        z3="0.78484"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.38004"
                        y3="0.68974"
                        z3="-0.51958"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.00095"
                        y3="-1.31193"
                        z3="0.07146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.67424"
                        y3="0.48256"
                        z3="-1.04262"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33351"
                        y3="-0.28893"
                        z3="-1.08446"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.55355"
                        y3="0.09628"
                        z3="0.16603"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9239"
                        y3="1.98099"
                        z3="-0.46878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.96681"
                        y3="0.33223"
                        z3="-0.20063"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.13121"
                        y3="-1.49924"
                        z3="-0.86491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.27843"
                        y3="-1.91899"
                        z3="1.39219"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.88349"
                        y3="1.27466"
                        z3="0.35057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.40844"
                        y3="-0.9951"
                        z3="-0.43065"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.19499"
                        y3="0.88333"
                        z3="0.66011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.7293"
                        y3="-1.38769"
                        z3="-0.11766"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.62977"
                        y3="-0.44623"
                        z3="0.43247"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.45328"
                        y3="-2.07748"
                        z3="0.5618"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.23115"
                        y3="0.40271"
                        z3="-1.98923"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.41443"
                        y3="-1.20297"
                        z3="-0.47127"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.03785"
                        y3="-0.57249"
                        z3="-2.11278"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.39988"
                        y3="0.82011"
                        z3="0.23698"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.94577"
                        y3="0.21495"
                        z3="1.08279"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.87547"
                        y3="-1.11093"
                        z3="-1.86591"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.06549"
                        y3="-0.98638"
                        z3="-0.52575"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.34865"
                        y3="-2.57688"
                        z3="-0.96944"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.50746"
                        y3="-2.99202"
                        z3="1.26299"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.13966"
                        y3="-1.44578"
                        z3="1.92568"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.38683"
                        y3="-1.83586"
                        z3="2.03797"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.56217"
                        y3="2.30398"
                        z3="0.52093"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.73392"
                        y3="-1.74146"
                        z3="-0.8602"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.90435"
                        y3="1.60144"
                        z3="1.08259"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.03363"
                        y3="-2.42082"
                        z3="-0.30973"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.50026"
                        y3="-2.06572"
                        z3="0.89874"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.41047"
                        y3="-2.35182"
                        z3="-0.51081"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.87938"
                        y3="-2.81626"
                        z3="1.15562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C13H18N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H18N2O3/c1-14(2)8-12-9-15(13(16)18-12)10-4-6-11(17-3)7-5-10/h4-7,12H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,18,13,14,15,16,8,7,10,17,6,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.1/rA:36OO1ONNCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s1s2s4;s4;s5;s5;s10;s10;s13;s14;s3s15s16;s3;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/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-27098.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=000213837-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">000213837</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000213 0.000050 0.050704 0.017646</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.201706e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1300.1416976907</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-2.280349"
                                 y3="1.914844"
                                 z3="-0.900489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.392294"
                                 y3="3.05524"
                                 z3="-0.128068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.963132"
                                 y3="-0.716948"
                                 z3="0.784844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.380041"
                                 y3="0.689741"
                                 z3="-0.519576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.000946"
                                 y3="-1.311933"
                                 z3="0.071457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.674237"
                                 y3="0.482564"
                                 z3="-1.042619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.333506"
                                 y3="-0.288926"
                                 z3="-1.084463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.553545"
                                 y3="0.096275"
                                 z3="0.166034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.923898"
                                 y3="1.980993"
                                 z3="-0.468783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.966813"
                                 y3="0.332225"
                                 z3="-0.200631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.131213"
                                 y3="-1.499241"
                                 z3="-0.864909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.278433"
                                 y3="-1.91899"
                                 z3="1.392193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.883489"
                                 y3="1.274663"
                                 z3="0.350566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.408442"
                                 y3="-0.995104"
                                 z3="-0.430652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.194993"
                                 y3="0.883326"
                                 z3="0.660113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.729296"
                                 y3="-1.387691"
                                 z3="-0.117655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.629766"
                                 y3="-0.446232"
                                 z3="0.432466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.453284"
                                 y3="-2.07748"
                                 z3="0.561803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.23115"
                                 y3="0.402712"
                                 z3="-1.989234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.414426"
                                 y3="-1.202974"
                                 z3="-0.471274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.037851"
                                 y3="-0.572493"
                                 z3="-2.112775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.399882"
                                 y3="0.82011"
                                 z3="0.236984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.945772"
                                 y3="0.214945"
                                 z3="1.082792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.875469"
                                 y3="-1.110932"
                                 z3="-1.865913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.065487"
                                 y3="-0.986384"
                                 z3="-0.525752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.348655"
                                 y3="-2.576884"
                                 z3="-0.969441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.507455"
                                 y3="-2.992018"
                                 z3="1.26299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.139659"
                                 y3="-1.445784"
                                 z3="1.925678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.386831"
                                 y3="-1.835861"
                                 z3="2.037968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.562172"
                                 y3="2.303977"
                                 z3="0.520933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.733917"
                                 y3="-1.741463"
                                 z3="-0.860197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.90435"
                                 y3="1.60144"
                                 z3="1.082586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.033633"
                                 y3="-2.420818"
                                 z3="-0.309731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.500257"
                                 y3="-2.065724"
                                 z3="0.898737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.410471"
                                 y3="-2.351816"
                                 z3="-0.510806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.879383"
                                 y3="-2.816258"
                                 z3="1.15562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2O3/c1-14(2)8-12-9-15(13(16)18-12)10-4-6-11(17-3)7-5-10/h4-7,12H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,18,13,14,15,16,8,7,10,17,6,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.1/rA:36OO1ONNCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s1s2s4;s4;s5;s5;s10;s10;s13;s14;s3s15s16;s3;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.337068 0.000000 7.888897 6.613879 0.000000 2.292846 2.397710 5.677128 0.000000 3.783811 5.668719 9.012082 4.179351 0.000000 1.492238 3.558417 7.944045 2.362167 2.494302 0.000000 2.405610 3.603334 6.582185 1.478507 3.081871 1.547420 0.000000 2.462863 4.339986 8.577765 3.300514 1.480595 1.543776 2.576955 0.000000 1.425028 1.246072 6.596028 1.402031 4.539102 2.374503 2.387336 3.296998 0.000000 3.679476 3.044215 4.247645 1.429531 5.239839 3.740159 2.541349 4.541338 2.522921 0.000000 4.447996 6.613893 10.258142 5.242569 1.479652 3.161623 3.991947 2.469322 5.474527 6.401676 0.000000 4.893569 6.492783 9.339181 5.065353 1.479818 3.777462 4.178939 2.467837 5.470467 5.926016 2.449068 0.000000 4.394601 2.928947 3.693144 2.494564 6.433891 4.831278 3.853982 5.566326 3.008597 1.425588 7.640548 7.018097 0.000000 4.721835 4.442915 3.767044 2.458715 5.441872 4.384778 2.905931 5.115511 3.781325 1.417656 6.573418 6.042920 2.447001 0.000000 5.786094 4.266974 2.388043 3.769617 7.546338 6.124359 4.992497 6.812219 4.409597 2.451403 8.793635 8.015049 1.403213 2.812478 0.000000 6.051125 5.429923 2.500885 3.761016 6.733325 5.792373 4.318375 6.461944 4.981681 2.464009 7.896736 7.188198 2.832446 1.413063 2.445264 0.000000 6.502377 5.362040 1.405462 4.274970 7.688142 6.540565 5.192291 7.208693 5.238275 2.845721 8.918899 8.101216 2.453094 2.445509 1.417242 1.414151 0.000000 8.825306 7.809707 1.463231 6.546340 9.497840 8.670905 7.208997 9.273878 7.629008 5.149408 10.695861 9.768366 4.901522 4.303168 3.725039 2.890948 2.450085 0.000000 2.091873 4.308010 8.723268 3.220420 2.789093 1.101185 2.213149 2.200687 3.182162 4.563657 2.914064 4.233338 5.691616 5.090077 6.967449 6.498867 7.325128 9.385017 0.000000 3.264175 4.392600 6.518228 2.157465 2.645093 2.180504 1.103645 2.582642 3.221532 2.846117 3.749297 3.491092 4.205990 2.830803 5.184537 4.162883 5.180085 6.999818 2.860580 0.000000 3.033197 4.185242 6.665498 2.136406 3.754673 2.221742 1.106909 3.459615 3.039076 2.914359 4.378544 4.959761 4.244321 2.998748 5.265481 4.340098 5.317973 7.180055 2.403507 1.798288 0.000000 2.642860 4.603241 9.504143 4.092493 2.175352 2.174666 3.518358 1.115911 3.732053 5.406566 2.669907 2.975219 6.300815 6.121876 7.606915 7.471635 8.131241 10.275525 2.548765 3.675248 4.331739 0.000000 2.695524 4.006708 7.969188 3.062024 2.113657 2.159334 2.747778 1.106307 3.100691 4.119375 3.392363 2.534836 4.998092 4.765911 6.191477 6.017966 6.640616 8.721857 3.090961 2.602045 3.804191 1.787750 0.000000 4.101465 6.362071 10.197049 5.026323 2.135087 2.839448 3.719121 2.708069 5.208348 6.244047 1.103720 3.409496 7.502490 6.446777 8.688511 7.808038 8.835349 10.654162 2.238328 3.732601 3.883062 2.894353 3.765175 0.000000 4.783808 6.976962 11.109487 5.927371 2.173700 3.731693 4.815626 2.821448 5.936709 7.162240 1.118444 2.782414 8.310625 7.474539 9.521480 8.813387 9.757452 11.621332 3.479200 4.656420 5.288390 2.572825 3.709882 1.796576 0.000000 5.440117 7.549453 10.624021 5.963249 2.121294 4.064245 4.622705 3.414308 6.372078 6.995650 1.104320 2.674979 8.299442 6.960652 9.360685 8.209325 9.333652 10.921355 3.794970 4.196898 4.889563 3.727627 4.216612 1.782297 1.800111 0.000000 5.806715 7.445732 9.751748 5.811062 2.121082 4.555133 4.784474 3.413328 6.369596 6.569657 2.673090 1.104778 7.738298 6.469461 8.643463 7.539934 8.566514 10.027181 4.871356 3.971798 5.411843 3.949251 3.571545 3.669326 3.106385 2.421508 0.000000 5.239914 6.856717 10.193090 5.761397 2.180073 4.313655 4.988594 2.826668 5.937077 6.706080 2.791112 1.118141 7.694571 6.973739 8.746018 8.130131 8.951626 10.699048 4.731372 4.436406 5.822076 2.921170 2.877780 3.815506 2.660398 3.115250 1.797130 0.000000 4.891484 6.130402 8.517286 4.686201 2.125748 3.920829 4.044592 2.695381 5.188277 5.354077 3.403363 1.104033 6.348146 5.458535 7.253473 6.500352 7.330848 8.965772 4.610185 3.253801 4.933809 3.365115 2.304929 4.240501 3.803876 3.666385 1.786921 1.799215 0.000000 4.115438 2.192153 4.556552 2.731411 6.650197 4.869230 4.205400 5.583051 2.695255 2.182410 7.822175 7.259835 1.091676 3.437016 2.168807 3.924078 3.441863 5.859999 5.735127 4.705668 4.687282 6.150494 5.000130 7.668237 8.372766 8.590899 8.089412 7.806956 6.628143 0.000000 4.738777 4.981237 4.652102 2.695863 4.844729 4.073707 2.536611 4.776271 4.093682 2.188481 5.870131 5.498039 3.447387 1.093867 3.906118 2.158254 3.425572 4.940386 4.646931 2.248691 2.464671 5.841349 4.598135 5.733607 6.849372 6.140647 5.791700 6.507490 5.038734 4.354206 0.000000 6.502408 4.694717 2.566046 4.664132 8.485507 7.003298 5.975343 7.663275 5.085547 3.447706 9.749275 8.913317 2.174055 3.906595 1.094239 3.428737 2.165875 4.025527 7.860559 6.210362 6.273888 8.383662 6.989030 9.650691 10.425029 10.357959 9.585972 9.580735 8.117211 2.508946 5.000105 0.000000 6.883703 6.461980 2.797183 4.623071 7.131636 6.445660 4.921085 7.067745 5.921426 3.444255 8.235426 7.524273 3.926245 2.165301 3.447318 1.094014 2.192081 2.594641 7.073935 4.614593 4.821230 8.127709 6.681291 8.166480 9.214025 8.409657 7.724489 8.529387 6.861212 5.017857 2.460331 4.344566 0.000000 9.807200 8.647882 2.048151 7.546039 10.560675 9.717714 8.273931 10.309706 8.565285 6.130071 11.778049 10.790977 5.724790 5.370296 4.436058 3.963954 3.328646 1.099916 10.446714 8.078581 8.253606 11.295087 9.719197 11.745725 12.692205 12.006169 11.052621 11.701563 9.955159 6.604673 6.037356 4.496735 3.688356 0.000000 8.803690 7.940707 2.133451 6.540732 9.486578 8.583649 7.075721 9.316912 7.674583 5.200614 10.582031 9.883502 5.131561 4.226503 4.092131 2.876248 2.773432 1.107964 9.189711 6.921027 6.878456 10.337472 8.885641 10.448764 11.556913 10.771248 10.095616 10.865661 9.173602 6.127830 4.729140 4.520568 2.386326 1.804520 0.000000 8.824549 7.994556 2.133446 6.539102 9.071860 8.530630 7.071447 8.976436 7.702621 5.201977 10.297043 9.204708 5.134114 4.228509 4.095072 2.878351 2.775161 1.108050 9.275377 6.697873 7.122538 10.008587 8.392053 10.353499 11.223441 10.449208 9.389097 10.141617 8.370783 6.133802 4.733243 4.524608 2.389648 1.804584 1.809623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18N2O3</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="-2.240379"
                                 y3="2.016515"
                                 z3="-0.341371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.327326"
                                 y3="3.091915"
                                 z3="0.462141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.182379"
                                 y3="-0.565019"
                                 z3="0.346409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.283762"
                                 y3="0.821662"
                                 z3="-0.307968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.79107"
                                 y3="-1.388965"
                                 z3="0.220129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.606245"
                                 y3="0.611026"
                                 z3="-0.684177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.253199"
                                 y3="-0.090768"
                                 z3="-0.951121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.375063"
                                 y3="0.002473"
                                 z3="0.508227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.855871"
                                 y3="2.065914"
                                 z3="-0.007602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.093375"
                                 y3="0.470804"
                                 z3="-0.153197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.987524"
                                 y3="-1.468391"
                                 z3="-0.646796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.94536"
                                 y3="-2.209618"
                                 z3="1.441843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.026017"
                                 y3="1.348245"
                                 z3="0.473364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.550184"
                                 y3="-0.784403"
                                 z3="-0.628093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.368073"
                                 y3="0.964144"
                                 z3="0.61605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.901867"
                                 y3="-1.169922"
                                 z3="-0.482917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.818301"
                                 y3="-0.29391"
                                 z3="0.143641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.688979"
                                 y3="-1.852192"
                                 z3="-0.130648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.235077"
                                 y3="0.661682"
                                 z3="-1.586736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.260309"
                                 y3="-1.093496"
                                 z3="-0.490124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.033673"
                                 y3="-0.194614"
                                 z3="-2.031061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.231885"
                                 y3="0.671971"
                                 z3="0.758999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.698983"
                                 y3="-0.003132"
                                 z3="1.383898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.82341"
                                 y3="-0.915439"
                                 z3="-1.58781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.904823"
                                 y3="-1.053289"
                                 z3="-0.159794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.183973"
                                 y3="-2.523171"
                                 z3="-0.908272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.155451"
                                 y3="-3.256357"
                                 z3="1.157711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.773211"
                                 y3="-1.861811"
                                 z3="2.108126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.007291"
                                 y3="-2.195873"
                                 z3="2.023845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.692209"
                                 y3="2.323739"
                                 z3="0.832169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.86339"
                                 y3="-1.478388"
                                 z3="-1.121291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.089757"
                                 y3="1.632762"
                                 z3="1.095093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.217113"
                                 y3="-2.146374"
                                 z3="-0.862426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.758951"
                                 y3="-1.853425"
                                 z3="0.124254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.567448"
                                 y3="-1.953111"
                                 z3="-1.227293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.184447"
                                 y3="-2.698249"
                                 z3="0.376707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2O3/c1-14(2)8-12-9-15(13(16)18-12)10-4-6-11(17-3)7-5-10/h4-7,12H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,18,13,14,15,16,8,7,10,17,6,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.1/rA:36OO1ONNCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s1s2s4;s4;s5;s5;s10;s10;s13;s14;s3s15s16;s3;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7635743 0.1838273 0.1576449</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= 10440 NPrTT= 53082 LenC2= 9016 LenP2D= 28907.</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= 216 RedAO= T EigKep= 5.06D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 209 209 209 210 210 MxSgAt= 36 MxSgA2= 36.</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">-839.936473602796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.836528147386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099945455410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.131796952930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295268805544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.160286951977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028489999047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.249550660207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089263708230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.258787032209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009236372002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259612931694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000825899485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259705045815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092114121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259713309094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008263280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259778327413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065018319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259778330905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259778651657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259778761875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259778777230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259778777999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259778778060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.259778778085</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">-840.259778778094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-840.259778778</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">8.362510964030e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.560313662578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583661089706e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   402653184 MDV=   127856877</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856877 LenY=   127809780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652604 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=279754458.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.73D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.31D+02 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 5.94D-01 7.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 2.98D-04 1.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 4.23D-08 1.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 3.55D-12 1.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 1.21D-15 3.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 509 with 111 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 168.99 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">235.036 -14.697 162.406 11.301 16.114 109.526</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">368.167 -29.772 317.507 34.373 56.429 186.854</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">PT2231.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T01:53:47.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.80001 -18.79071 -18.74774 -14.05454 -14.00861 -10.04398 -9.97590 -9.96117 -9.95350 -9.95277 -9.95102 -9.93572 -9.92484 -9.92364 -9.91257 -9.91018 -9.90237 -9.90136 -1.01329 -0.96607 -0.93751 -0.87828 -0.85198 -0.77447 -0.72227 -0.69182 -0.68207 -0.65070 -0.64832 -0.63929 -0.59376 -0.57174 -0.55241 -0.53589 -0.51413 -0.48696 -0.47318 -0.46265 -0.44851 -0.43489 -0.42622 -0.42200 -0.41227 -0.40896 -0.39890 -0.39274 -0.38086 -0.37644 -0.37284 -0.36646 -0.36134 -0.35677 -0.34947 -0.34385 -0.33820 -0.33422 -0.32605 -0.31716 -0.30558 -0.29197 -0.27985 -0.24718 -0.23972 -0.22808 -0.22651 -0.18017 -0.17692</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.03999 -0.03527 0.00869 0.02484 0.04463 0.06158 0.07804 0.08001 0.08886 0.09074 0.09561 0.09840 0.10960 0.11071 0.11508 0.11920 0.13237 0.14460 0.14733 0.15346 0.15857 0.16065 0.16741 0.16875 0.17564 0.17919 0.18298 0.18528 0.19508 0.19677 0.20179 0.21012 0.22012 0.23061 0.23562 0.24598 0.25266 0.26286 0.26822 0.27580 0.28225 0.29123 0.29412 0.29802 0.30322 0.30883 0.31375 0.31660 0.32387 0.32931 0.33653 0.34459 0.35681 0.36285 0.36570 0.36953 0.37614 0.38352 0.38710 0.40106 0.40617 0.40867 0.42337 0.42573 0.42973 0.43510 0.44750 0.45661 0.46519 0.49191 0.50311 0.51207 0.51832 0.53113 0.56210 0.58384 0.60955 0.61571 0.63311 0.64884 0.66133 0.68895 0.70253 0.72463 0.73680 0.75902 0.77686 0.78757 0.79506 0.80272 0.83101 0.85208 0.86261 0.88302 0.88535 0.91119 0.92051 0.92608 0.93929 0.94655 0.96282 0.97578 0.99365 1.01357 1.02679 1.03507 1.04374 1.04925 1.05804 1.06571 1.08653 1.09767 1.11099 1.12905 1.13083 1.14361 1.15256 1.17634 1.21021 1.24820 1.26379 1.30419 1.33577 1.36163 1.37272 1.44332 1.47639 1.52943 1.66881 1.76618 1.79525 22.27280 22.39662 22.47664 22.51196 22.52357 22.55469 22.57672 22.58066 22.60154 22.62711 22.63543 22.72430 22.78168 31.50136 31.51809 41.51037 41.55748 41.56356</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.248777 -0.243243 -0.264314 -0.276621 -0.102837 -0.091831 -0.414292 -0.385910 0.229451 0.416878 -0.611406 -0.611965 -0.321322 -0.359194 -0.359080 -0.369626 0.326626 -0.536766 0.243115 0.265363 0.244277 0.228280 0.221624 0.222217 0.199467 0.228572 0.224190 0.198912 0.230277 0.301401 0.242397 0.251746 0.239398 0.245532 0.219033 0.218426</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.248777 -0.243243 -0.264314 -0.276621 -0.102837 0.151283 0.095348 0.063994 0.229451 0.416878 0.038850 0.041414 -0.019921 -0.116796 -0.107333 -0.130229 0.326626 0.146225</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.70693980e-01 -2.70272480e+00 -6.18131497e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35035555e+02 -1.46971108e+01 1.62405887e+02 1.13010838e+01 1.61136653e+01 1.09525889e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.7143 -1.3831 -0.0007 -0.0005 -0.0005 2.9619 24.0212 37.7973 43.0747</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        x3="6.500257"
                        y3="-2.065724"
                        z3="0.898737"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.410471"
                        y3="-2.351816"
                        z3="-0.510806"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.879383"
                        y3="-2.816258"
                        z3="1.15562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N2O3/c1-14(2)8-12-9-15(13(16)18-12)10-4-6-11(17-3)7-5-10/h4-7,12H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,18,13,14,15,16,8,7,10,17,6,9,5,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.1/rA:36OO1ONNCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s1s2s4;s4;s5;s5;s10;s10;s13;s14;s3s15s16;s3;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
