<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050943</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.7056" y3="2.2336" z3="0.1159"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.0069"
                        y3="-2.4199"
                        z3="-0.7768"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.6555"
                        y3="-0.1947"
                        z3="-0.8191"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.8452"
                        y3="1.0890"
                        z3="1.9696"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.4982"
                        y3="-0.6948"
                        z3="0.6379"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.7392"
                        y3="0.1902"
                        z3="0.1308"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.8819"
                        y3="-0.7002"
                        z3="1.0244"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.7243"
                        y3="-0.2571"
                        z3="-1.3327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1915"
                        y3="0.1049"
                        z3="0.6297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5787"
                        y3="0.2137"
                        z3="1.1503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.6338"
                        y3="0.6114"
                        z3="-2.1878"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.2538"
                        y3="-1.1169"
                        z3="0.1699"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.6064"
                        y3="1.2302"
                        z3="0.6212"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9082"
                        y3="1.1291"
                        z3="0.1306"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.5558"
                        y3="-1.2180"
                        z3="-0.3205"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3830"
                        y3="-0.0951"
                        z3="-0.3401"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.6671"
                        y3="3.0451"
                        z3="-1.0563"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.6378"
                        y3="-3.2778"
                        z3="0.1717"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.7129"
                        y3="0.1272"
                        z3="0.0814"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.7694"
                        y3="0.1763"
                        z3="0.5063"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.3874"
                        y3="1.2272"
                        z3="0.1965"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2301"
                        y3="-1.7375"
                        z3="0.9768"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.9663"
                        y3="-0.3663"
                        z3="2.0644"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0514"
                        y3="-1.3007"
                        z3="-1.4059"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7071"
                        y3="-0.2056"
                        z3="-1.7372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2302"
                        y3="-1.3478"
                        z3="-0.0900"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.6698"
                        y3="0.5578"
                        z3="-1.8384"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6090"
                        y3="0.2756"
                        z3="-3.2292"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.3152"
                        y3="1.6583"
                        z3="-2.1606"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.3517"
                        y3="-2.0171"
                        z3="0.2018"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2437"
                        y3="2.1889"
                        z3="0.9813"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.3656"
                        y3="3.8753"
                        z3="-0.9211"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.9742"
                        y3="2.4691"
                        z3="-1.9349"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.6626"
                        y3="3.4532"
                        z3="-1.2067"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.9480"
                        y3="-4.1902"
                        z3="-0.3451"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.5249"
                        y3="-2.7983"
                        z3="0.5972"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.9381"
                        y3="-3.5479"
                        z3="0.9690"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.0338"
                        y3="1.1613"
                        z3="-0.0712"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.4304"
                        y3="-0.0343"
                        z3="1.1276"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.5598"
                        y3="-0.5266"
                        z3="-0.1470"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.15409999999986</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/C14H21NO4/c1-5-6-7-15-14(16)10-8-11(17-2)13(19-4)12(9-10)18-3/h8-9,15H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,19,8,6,7,13,12,9,14,15,16,10,5,4,1,2,3/E:(2,3)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NCCCC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;;s4s5s9;s8;s9;s9;s1s13;s2s12;s3s14s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-3433.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=000050943.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050943</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 17 15 18 16 19 10 7 10 26 7 8 20 21 22 23 11 24 25 10 12 13 27 28 29 15 30 14 31 16 16 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3623 1.4262 1.3624 1.4261 1.3633 1.4257 1.2282 1.4367 1.3905 1.0139 1.5252 1.5304 1.0966 1.097 1.0952 1.0955 1.5207 1.0961 1.0959 1.4857 1.3793 1.3795 1.0946 1.0945 1.0946 1.395 1.0854 1.3948 1.0864 1.3949 1.3948 1.0933 1.0945 1.0946 1.0935 1.0945 1.0946 1.0934 1.0956 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">14 15 16 7 7 10 7 7 7 8 8 20 5 5 5 6 6 22 6 6 6 11 11 24 10 10 12 4 4 5 8 8 8 27 27 28 9 9 15 9 9 14 1 1 13 2 2 12 3 3 14 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">17 18 19 10 26 26 8 20 21 20 21 21 6 22 23 22 23 23 11 24 25 24 25 25 12 13 13 5 9 9 27 28 29 28 29 29 15 30 30 14 31 31 13 16 16 12 16 16 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">117.0244 117.0274 116.9912 122.6987 116.4412 120.7005 112.5923 108.6649 109.664 109.4448 109.2952 107.0225 112.4295 107.3419 109.174 110.4107 109.5695 107.7839 111.4055 109.8301 110.3817 109.1304 108.7074 107.2826 118.89 118.8479 122.262 124.6098 119.2458 116.1346 111.0129 110.2579 110.9867 108.0671 108.3221 108.088 118.863 123.0098 118.0942 118.8722 121.6473 119.4797 119.4262 120.5747 119.9991 119.3869 120.6051 120.008 120.0264 119.978 119.9956 108.2501 110.6552 110.4772 108.6388 108.6729 110.083 108.2465 110.7072 110.4935 108.6237 108.6433 110.0612 110.0624 112.2473 107.8995 110.3854 107.9905 108.1112</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 10 10 10 26 26 26 7 7 26 26 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 12 12 13 13 10 10 13 13 10 10 12 12 9 9 30 30 9 9 31 31 1 1 13 13 2 2 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">13 16 32 33 34 12 16 35 36 37 14 15 38 39 40 6 22 23 6 22 23 4 9 4 9 5 22 23 5 22 23 5 22 23 11 24 25 11 24 25 11 24 25 27 28 29 27 28 29 27 28 29 4 5 4 5 15 30 15 30 14 31 14 31 2 16 2 16 1 16 1 16 3 15 3 15 3 14 3 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-89.9567 90.0068 -179.1613 -60.2172 61.9571 -89.979 89.9946 -179.5573 -60.6033 61.5897 59.9825 -120.0025 -96.7361 26.6345 145.6514 90.0037 -148.3851 -31.8113 -85.4291 36.1821 152.7559 -0.0038 -178.847 175.2398 -3.6034 61.1246 -58.7211 -177.2856 -177.4665 62.6878 -55.8766 -60.7969 179.3575 60.793 177.5411 56.5068 -61.585 56.5772 -64.4571 177.4511 -60.3289 178.6369 60.5451 -60.2695 -179.9986 60.263 61.1728 -58.5563 -178.2946 177.8813 58.1522 -61.5862 154.1817 -26.9095 -25.9048 153.004 179.9128 -2.2168 0.0025 177.8729 -179.9012 -0.2195 0.0092 179.6909 179.97 -0.0039 1.9943 -177.9796 179.9442 -0.0195 0.2555 -179.7082 0.0701 -179.945 -179.9667 0.0183 0.005 -179.98 179.9785 -0.0065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">199</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12246 NPrTT= 61887 LenC2= 10549 LenP2D= 33142.</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= 232 RedAO= T EigKep= 2.74D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 199</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="114">0.00364 0.00431 0.00488 0.00510 0.00633 0.00711 0.00954 0.01210 0.01414 0.01479 0.01612 0.01819 0.01827 0.01930 0.02184 0.02226 0.02260 0.02270 0.02305 0.02358 0.02612 0.03392 0.03445 0.03590 0.04263 0.04532 0.04837 0.04881 0.05463 0.05543 0.05629 0.08355 0.08562 0.09724 0.10108 0.10225 0.10311 0.10678 0.10742 0.10765 0.12211 0.12364 0.12993 0.13161 0.15272 0.15771 0.15919 0.15962 0.15994 0.16000 0.16000 0.16018 0.16035 0.16070 0.16099 0.16117 0.16225 0.16347 0.20479 0.21925 0.21984 0.22025 0.22115 0.23388 0.23628 0.24048 0.24685 0.24981 0.25053 0.25082 0.25487 0.27178 0.29421 0.29909 0.30212 0.30795 0.34018 0.34038 0.34106 0.34128 0.34139 0.34171 0.34205 0.34238 0.34255 0.34281 0.34286 0.34294 0.34307 0.34354 0.34389 0.34417 0.34452 0.34625 0.35225 0.35434 0.35985 0.38126 0.39986 0.40358 0.41840 0.42138 0.43706 0.45338 0.45540 0.47214 0.48295 0.48777 0.49604 0.50944 0.51813 0.54860 0.64999 0.89961</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27744164D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00195789 0.00000239 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000195 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.67893 2.79981 2.64525 2.78472 2.67083 2.80560 2.40580 2.78510 2.62028 1.92745 2.92536 2.92014 2.09657 2.09185 2.09294 2.08566 2.91809 2.09801 2.09567 2.85217 2.66952 2.67592 2.09075 2.08908 2.09025 2.67865 2.06930 2.65091 2.06596 2.69898 2.69515 2.07999 2.08907 2.09088 2.08093 2.08006 2.09172 2.08468 2.09253 2.08011 1.98988 2.11742 2.01024 2.12211 2.07164 2.08306 1.99000 1.88413 1.89560 1.90712 1.92006 1.86237 1.98270 1.89071 1.86319 1.92128 1.90991 1.89340 1.96501 1.90844 1.91030 1.91087 1.90461 1.86175 2.15065 2.04792 2.08455 2.12657 2.12336 2.03323 1.93674 1.94671 1.93494 1.88233 1.87804 1.88243 2.11696 2.13718 2.02736 2.08996 2.09186 2.10136 2.07277 2.09006 2.12014 1.98930 2.20981 2.08375 2.10872 2.10209 2.07062 1.84136 1.93489 1.92098 1.92823 1.91742 1.91968 1.81872 1.94343 1.93735 1.93633 1.91328 1.91312 1.92874 1.91952 1.83934 1.92173 1.93303 1.92004 -1.89742 1.26625 -3.13031 -1.04255 1.08526 -2.76422 0.40506 2.98303 -1.21171 0.92493 1.13184 -2.07429 -0.96777 1.15756 -3.05680 1.59948 -2.54311 -0.50722 -1.42017 0.72042 2.75631 -0.01221 3.13675 3.00667 -0.12755 1.10815 -1.01550 -3.09483 -3.05248 1.10705 -0.97227 -1.03946 3.12007 1.04074 3.11447 0.98632 -1.04725 1.00468 -1.12347 3.12615 -1.03447 3.12057 1.08700 -1.03906 -3.13823 1.04687 1.08771 -1.01146 -3.10954 3.11943 1.02025 -1.07783 2.80050 -0.34845 -0.32970 2.80454 -3.12709 -0.05028 0.00289 3.07970 -3.13363 0.00320 0.01891 -3.12745 -3.12766 -0.01158 0.07483 -3.09227 3.13171 -0.03235 -0.00509 3.11403 -0.06270 -3.14090 3.10159 0.02339 0.03279 3.11123 -3.07977 -0.00132</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">0.00003 0.00005 0.00010 -0.00007 0.00003 0.00003 0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00007 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 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="189">-0.00004 0.00003 0.00016 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00009 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00007 -0.00011 -0.00002 -0.00005 0.00000 -0.00001 0.00010 0.00018 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00007 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00006 0.00002 -0.00003 0.00001 -0.00014 0.00017 -0.00002 0.00001 -0.00005 0.00004 0.00021 -0.00020 -0.00002 -0.00002 0.00010 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00018 -0.00015 0.00008 -0.00009 0.00014 0.00012 -0.00010 -0.00017 0.00000 0.00001 -0.00101 -0.00127 0.00045 0.00048 0.00050 0.00056 0.00073 -0.00026 -0.00045 -0.00045 -0.00085 -0.00108 -0.00184 -0.00187 -0.00186 0.00004 0.00003 0.00004 0.00007 0.00007 0.00007 -0.00001 -0.00003 -0.00004 -0.00007 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00010 -0.00010 -0.00009 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00007 -0.00005 -0.00021 -0.00018 0.00012 0.00004 0.00026 0.00018 0.00012 -0.00023 -0.00001 -0.00036 0.00006 -0.00010 0.00014 -0.00002 -0.00066 -0.00040 -0.00031 -0.00004 0.00058 0.00082 0.00032 0.00055 -0.00026 -0.00048 -0.00008 -0.00030</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="189">-0.00004 0.00009 0.00026 -0.00024 0.00003 -0.00003 0.00008 0.00006 -0.00004 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00010 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00014 -0.00002 -0.00004 -0.00002 0.00006 -0.00004 -0.00001 -0.00005 -0.00003 0.00001 0.00012 -0.00013 0.00002 -0.00004 -0.00002 0.00022 0.00009 -0.00010 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00004 -0.00002 0.00003 0.00000 0.00006 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00010 0.00004 0.00006 -0.00005 -0.00003 0.00008 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00011 -0.00016 0.00026 0.00004 -0.00009 0.00006 -0.00026 0.00037 -0.00012 0.00006 -0.00014 0.00009 0.00010 -0.00009 0.00003 0.00000 0.00014 -0.00011 0.00002 -0.00004 -0.00002 0.00009 0.00003 0.00029 -0.00030 0.00012 -0.00020 0.00003 0.00013 -0.00001 -0.00035 0.00012 0.00009 -0.00238 -0.00199 0.00103 0.00113 0.00113 0.00194 0.00143 -0.00043 -0.00073 -0.00077 -0.00074 -0.00006 -0.00307 -0.00340 -0.00323 -0.00006 -0.00007 -0.00003 0.00000 -0.00001 0.00003 0.00025 -0.00027 0.00019 -0.00033 -0.00010 -0.00006 -0.00015 -0.00008 -0.00003 -0.00012 -0.00010 -0.00005 -0.00014 -0.00013 -0.00014 -0.00011 -0.00015 -0.00017 -0.00014 -0.00015 -0.00017 -0.00014 -0.00013 -0.00013 -0.00014 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00014 -0.00137 -0.00085 -0.00143 -0.00091 0.00024 0.00008 0.00030 0.00014 0.00008 -0.00015 0.00002 -0.00021 -0.00055 -0.00008 -0.00039 0.00008 -0.00016 -0.00056 0.00007 -0.00033 0.00103 0.00036 0.00143 0.00077 -0.00057 0.00010 -0.00111 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.67889 2.79990 2.64551 2.78448 2.67085 2.80557 2.40588 2.78516 2.62024 1.92745 2.92533 2.92012 2.09656 2.09183 2.09291 2.08564 2.91805 2.09800 2.09565 2.85206 2.66954 2.67592 2.09074 2.08906 2.09023 2.67851 2.06928 2.65088 2.06594 2.69904 2.69510 2.07998 2.08902 2.09085 2.08095 2.08018 2.09159 2.08471 2.09249 2.08009 1.99010 2.11751 2.01015 2.12210 2.07166 2.08304 1.99000 1.88415 1.89557 1.90713 1.92007 1.86236 1.98267 1.89067 1.86317 1.92131 1.90991 1.89346 1.96503 1.90845 1.91028 1.91087 1.90461 1.86173 2.15055 2.04797 2.08461 2.12652 2.12333 2.03332 1.93673 1.94672 1.93495 1.88233 1.87802 1.88242 2.11685 2.13702 2.02763 2.08999 2.09177 2.10141 2.07252 2.09042 2.12002 1.98936 2.20968 2.08384 2.10882 2.10200 2.07065 1.84136 1.93503 1.92087 1.92825 1.91738 1.91966 1.81881 1.94346 1.93763 1.93602 1.91340 1.91292 1.92876 1.91966 1.83933 1.92138 1.93316 1.92014 -1.89980 1.26426 -3.12928 -1.04141 1.08639 -2.76228 0.40649 2.98260 -1.21244 0.92416 1.13110 -2.07435 -0.97083 1.15416 -3.06002 1.59942 -2.54319 -0.50725 -1.42017 0.72041 2.75634 -0.01196 3.13649 3.00685 -0.12788 1.10805 -1.01556 -3.09497 -3.05256 1.10702 -0.97239 -1.03956 3.12001 1.04060 3.11434 0.98618 -1.04736 1.00452 -1.12364 3.12601 -1.03462 3.12041 1.08686 -1.03918 -3.13837 1.04673 1.08760 -1.01158 -3.10966 3.11930 1.02011 -1.07797 2.79914 -0.34930 -0.33113 2.80362 -3.12685 -0.05020 0.00319 3.07984 -3.13355 0.00305 0.01893 -3.12766 -3.12821 -0.01166 0.07444 -3.09219 3.13155 -0.03291 -0.00502 3.11371 -0.06167 -3.14054 3.10302 0.02415 0.03221 3.11133 -3.08088 -0.00176</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">0.000099 0.000018 0.007126 0.001958</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">-2.437066e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 17 15 18 16 19 10 7 10 26 7 8 20 21 22 23 11 24 25 10 12 13 27 28 29 15 30 14 31 16 16 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4176 1.4816 1.3998 1.4736 1.4133 1.4847 1.2731 1.4738 1.3866 1.02 1.548 1.5453 1.1095 1.107 1.1075 1.1037 1.5442 1.1102 1.109 1.5093 1.4126 1.416 1.1064 1.1055 1.1061 1.4175 1.095 1.4028 1.0933 1.4282 1.4262 1.1007 1.1055 1.1064 1.1012 1.1007 1.1069 1.1032 1.1073 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">14 15 16 7 7 10 7 7 7 8 8 20 5 5 5 6 6 22 6 6 6 11 11 24 10 10 12 4 4 5 8 8 8 27 27 28 9 9 15 9 9 14 1 1 13 2 2 12 3 3 14 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">17 18 19 10 26 26 8 20 21 20 21 21 6 22 23 22 23 23 11 24 25 24 25 25 12 13 13 5 9 9 27 28 29 28 29 29 15 30 30 14 31 31 13 16 16 12 16 16 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">114.0116 121.3192 115.1785 121.5879 118.6962 119.3505 114.0185 107.9529 108.6098 109.2701 110.0111 106.7059 113.6004 108.3297 106.7528 110.081 109.43 108.4836 112.587 109.3456 109.4519 109.485 109.1258 106.6703 123.2234 117.3374 119.4361 121.8434 121.6594 116.4958 110.9668 111.5383 110.8637 107.8495 107.6036 107.8551 121.2926 122.4515 116.1592 119.7457 119.8549 120.3988 118.7612 119.7515 121.4749 113.9786 126.613 119.3899 120.8208 120.4408 118.6377 105.502 110.8608 110.0639 110.4793 109.8603 109.9896 104.205 111.3505 111.0018 110.9434 109.6228 109.6139 110.5084 109.9806 105.3864 110.107 110.7546 110.0103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 10 10 10 26 26 26 7 7 26 26 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 12 12 13 13 10 10 13 13 10 10 12 12 9 9 30 30 9 9 31 31 1 1 13 13 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">13 16 32 33 34 12 16 35 36 37 14 15 38 39 40 6 22 23 6 22 23 4 9 4 9 5 22 23 5 22 23 5 22 23 11 24 25 11 24 25 11 24 25 27 28 29 27 28 29 27 28 29 4 5 4 5 15 30 15 30 14 31 14 31 2 16 2 16 1 16 1 16 3 15 3 15 3 14 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-108.7142 72.5507 -179.3534 -59.7335 62.1808 -158.378 23.2085 170.9151 -69.4259 52.9945 64.8497 -118.848 -55.4489 66.3234 -175.1415 91.6437 -145.7096 -29.0616 -81.3699 41.2768 157.9248 -0.6997 179.7227 172.2692 -7.3083 63.4926 -58.1838 -177.3204 -174.8942 63.4294 -55.7071 -59.5568 178.7668 59.6302 178.446 56.5122 -60.0027 57.5638 -64.37 179.1151 -59.2705 178.7957 62.2808 -59.5335 -179.8075 59.9815 62.3213 -57.9526 -178.1637 178.73 58.4561 -61.755 160.4571 -19.9646 -18.8903 160.688 -179.1689 -2.8807 0.1655 176.4536 -179.5435 0.1833 1.0833 -179.1899 -179.2017 -0.6633 4.2876 -177.1739 179.4339 -1.8537 -0.2914 178.4211 -3.5923 -179.9601 177.7078 1.34 1.8784 178.2605 -176.4578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.7056" y3="2.2336" z3="0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.0069"
                                 y3="-2.4199"
                                 z3="-0.7768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.6555"
                                 y3="-0.1947"
                                 z3="-0.8191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.8452"
                                 y3="1.0890"
                                 z3="1.9696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.4982"
                                 y3="-0.6948"
                                 z3="0.6379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.7392"
                                 y3="0.1902"
                                 z3="0.1308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.8819"
                                 y3="-0.7002"
                                 z3="1.0244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.7243"
                                 y3="-0.2571"
                                 z3="-1.3327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1915"
                                 y3="0.1049"
                                 z3="0.6297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5787"
                                 y3="0.2137"
                                 z3="1.1503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.6338"
                                 y3="0.6114"
                                 z3="-2.1878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.2538"
                                 y3="-1.1169"
                                 z3="0.1699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.6064"
                                 y3="1.2302"
                                 z3="0.6212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.9082"
                                 y3="1.1291"
                                 z3="0.1306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.5558"
                                 y3="-1.2180"
                                 z3="-0.3205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3830"
                                 y3="-0.0951"
                                 z3="-0.3401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.6671"
                                 y3="3.0451"
                                 z3="-1.0563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.6378"
                                 y3="-3.2778"
                                 z3="0.1717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.7129"
                                 y3="0.1272"
                                 z3="0.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.7694"
                                 y3="0.1763"
                                 z3="0.5063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.3874"
                                 y3="1.2272"
                                 z3="0.1965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2301"
                                 y3="-1.7375"
                                 z3="0.9768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.9663"
                                 y3="-0.3663"
                                 z3="2.0644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.0514"
                                 y3="-1.3007"
                                 z3="-1.4059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.7071"
                                 y3="-0.2056"
                                 z3="-1.7372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2302"
                                 y3="-1.3478"
                                 z3="-0.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.6698"
                                 y3="0.5578"
                                 z3="-1.8384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6090"
                                 y3="0.2756"
                                 z3="-3.2292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.3152"
                                 y3="1.6583"
                                 z3="-2.1606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.3517"
                                 y3="-2.0171"
                                 z3="0.2018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.2437"
                                 y3="2.1889"
                                 z3="0.9813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.3656"
                                 y3="3.8753"
                                 z3="-0.9211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.9742"
                                 y3="2.4691"
                                 z3="-1.9349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.6626"
                                 y3="3.4532"
                                 z3="-1.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.9480"
                                 y3="-4.1902"
                                 z3="-0.3451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.5249"
                                 y3="-2.7983"
                                 z3="0.5972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.9381"
                                 y3="-3.5479"
                                 z3="0.9690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.0338"
                                 y3="1.1613"
                                 z3="-0.0712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.4304"
                                 y3="-0.0343"
                                 z3="1.1276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.5598"
                                 y3="-0.5266"
                                 z3="-0.1470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO4/c1-5-6-7-15-14(16)10-8-11(17-2)13(19-4)12(9-10)18-3/h8-9,15H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,19,8,6,7,13,12,9,14,15,16,10,5,4,1,2,3/E:(2,3)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NCCCC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;;s4s5s9;s8;s9;s9;s1s13;s2s12;s3s14s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.789588 0.000000 2.770050 2.769691 0.000000 5.045403 5.890141 6.299399 0.000000 5.993959 5.027253 6.343577 2.319866 0.000000 7.720152 7.290146 8.457035 3.544610 2.462206 0.000000 7.268267 6.393720 7.776016 2.871025 1.436676 1.525220 0.000000 7.969030 7.091952 8.395756 4.583273 3.005057 1.530402 2.542026 0.000000 3.631603 3.631228 4.121673 2.344890 2.441404 4.575779 3.797766 4.952609 0.000000 4.848217 4.848308 5.607332 1.228179 1.390470 3.320948 2.481087 4.035064 1.485660 0.000000 8.802509 8.340264 9.424130 5.644959 4.418453 2.520640 3.886860 1.520749 6.149266 5.267344 0.000000 4.152119 2.380632 3.660620 3.537049 2.823242 5.161404 4.243563 5.270535 1.379313 2.467739 6.573401 0.000000 2.380920 4.151992 3.660849 2.801511 3.653005 5.467864 4.902433 5.869084 1.379499 2.467363 6.871207 2.415963 0.000000 1.362345 3.664494 2.389024 4.179897 4.795865 6.713379 6.137628 6.932017 2.388897 3.746494 7.907260 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5785332 0.1760751 0.1568737</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13214 0.85961 0.92761 0.89416 1.26595 1.08980 1.13784 0.41396 0.23571 0.32996 1.13215 0.85960 0.93097 0.88802 1.29617 1.04080 1.15260 0.39849 0.19367 0.37437 1.13216 0.85957 0.93132 0.89025 0.96757 1.35706 1.16120 0.12112 0.45716 0.37352 1.13243 0.85927 0.96774 0.84727 1.30303 1.06145 1.04763 0.42835 0.29724 0.30178 1.15911 0.83118 0.82294 0.69426 0.97774 1.07129 1.08165 0.13568 0.28519 0.31475 1.17427 0.81422 0.72864 0.58970 0.90721 0.90446 0.86541 0.14407 0.16471 0.04856 1.17424 0.81425 0.73283 0.61661 0.78146 0.93856 0.94782 0.05167 0.19264 0.17782 1.17426 0.81429 0.72671 0.58328 0.90804 0.89826 0.87074 0.16910 0.15255 0.07052 1.17426 0.81382 0.75673 0.40133 0.90705 0.93465 0.81547 -0.04634 -0.39482 0.16908 1.17444 0.81394 0.78969 0.21805 0.90734 0.81505 0.80798 0.11090 0.11184 0.12294 1.17422 0.81434 0.72663 0.67301 0.90517 0.90779 0.91035 0.18865 0.19556 0.19626 1.17427 0.81391 0.74533 0.56675 0.91348 0.94089 0.81187 0.20812 0.14432 0.25335 1.17429 0.81389 0.74745 0.58363 0.90276 0.95328 0.80052 0.18863 0.23690 0.20204 1.17431 0.81382 0.76738 0.28949 0.88920 0.83339 0.86517 -0.04624 -0.05160 0.16570 1.17432 0.81382 0.76698 0.29681 0.94076 0.81515 0.82809 -0.04562 -0.02927 0.16288 1.17430 0.81385 0.76775 0.28920 0.80047 0.95690 0.83730 0.03532 0.12793 0.19938 1.17430 0.81432 0.74800 0.67484 0.97977 0.88787 0.79270 0.20698 0.15046 0.10725 1.17431 0.81431 0.74866 0.67381 0.92166 0.87936 0.85782 0.16090 0.15405 0.14808 1.17430 0.81432 0.74967 0.66974 0.82027 0.97647 0.86427 0.11322 0.20309 0.14584 0.51761 0.28319 0.51572 0.25283 0.52041 0.27169 0.51413 0.22887 0.51986 0.28717 0.51953 0.26990 0.50061 0.18494 0.51526 0.27440 0.51598 0.26656 0.51496 0.26912 0.51794 0.23531 0.51011 0.19522 0.51727 0.24928 0.51738 0.24831 0.51863 0.25680 0.51695 0.24558 0.51988 0.25598 0.51930 0.26536 0.51732 0.23659 0.51683 0.26878 0.51861 0.24985</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6459 -2.0317 -1.2555</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4741</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.2412 -103.6356 -123.9755</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5570 7.8781 -12.7560</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0429 4.6485 -15.6914 6.5570 7.8781 -12.7560</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.2489 -5.6148 1.5160 38.1401 -21.2785 18.7489 14.0667 -1.6472 -4.5759 -15.7829</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6547.3773 -1501.3769 -841.4009 53.8860 -62.2754 -0.3947 -27.9266 -42.5988 8.9635 -1369.0811 -1368.5453 -440.0600 -61.0293 -37.2100 43.3920</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="2.733357"
                                 y3="2.259229"
                                 z3="0.315151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.827987"
                                 y3="-2.573953"
                                 z3="-0.482951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.725155"
                                 y3="-0.278158"
                                 z3="-0.545118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.083398"
                                 y3="1.421365"
                                 z3="1.825258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.686044"
                                 y3="-0.543135"
                                 z3="0.737289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.963365"
                                 y3="0.324106"
                                 z3="0.06122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.107959"
                                 y3="-0.430046"
                                 z3="1.108092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.040226"
                                 y3="-0.379096"
                                 z3="-1.312632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.329033"
                                 y3="0.171506"
                                 z3="0.695711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.754386"
                                 y3="0.404013"
                                 z3="1.13423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.931695"
                                 y3="0.380783"
                                 z3="-2.318804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.16051"
                                 y3="-1.090666"
                                 z3="0.292176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.545718"
                                 y3="1.284948"
                                 z3="0.710467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.879034"
                                 y3="1.1280"
                                 z3="0.303657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.512557"
                                 y3="-1.266316"
                                 z3="-0.095589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.393143"
                                 y3="-0.144431"
                                 z3="-0.091915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.086809"
                                 y3="2.761529"
                                 z3="-1.033141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.217346"
                                 y3="-3.06468"
                                 z3="-0.463071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.769644"
                                 y3="0.016026"
                                 z3="0.468152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.987459"
                                 y3="0.436109"
                                 z3="0.473016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.555058"
                                 y3="1.346008"
                                 z3="-0.058612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.509596"
                                 y3="-1.450423"
                                 z3="1.263524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.143943"
                                 y3="0.110394"
                                 z3="2.069728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.430285"
                                 y3="-1.409651"
                                 z3="-1.17699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.019375"
                                 y3="-0.478273"
                                 z3="-1.734368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.406311"
                                 y3="-1.277846"
                                 z3="0.087463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.96575"
                                 y3="0.477248"
                                 z3="-1.93736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.977188"
                                 y3="-0.138615"
                                 z3="-3.293623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.543967"
                                 y3="1.401428"
                                 z3="-2.496105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.456268"
                                 y3="-1.995152"
                                 z3="0.316069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.177484"
                                 y3="2.262086"
                                 z3="1.034225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.753526"
                                 y3="3.620362"
                                 z3="-0.861676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.604519"
                                 y3="1.98124"
                                 z3="-1.6207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.175436"
                                 y3="3.093568"
                                 z3="-1.565471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.124771"
                                 y3="-4.145828"
                                 z3="-0.650563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.824516"
                                 y3="-2.58064"
                                 z3="-1.24322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.682933"
                                 y3="-2.897659"
                                 z3="0.52715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.626069"
                                 y3="1.02545"
                                 z3="0.889374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.73775"
                                 y3="-0.741352"
                                 z3="1.275318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.726743"
                                 y3="-0.048876"
                                 z3="-0.071661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO4/c1-5-6-7-15-14(16)10-8-11(17-2)13(19-4)12(9-10)18-3/h8-9,15H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,19,8,6,7,13,12,9,14,15,16,10,5,4,1,2,3/E:(2,3)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NCCCC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;;s4s5s9;s8;s9;s9;s1s13;s2s12;s3s14s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.981597 0.000000 2.856932 2.978889 0.000000 5.116988 6.048911 6.499719 0.000000 6.115664 5.098008 6.543565 2.325106 0.000000 7.940321 7.403873 8.730449 3.551058 2.528906 0.000000 7.393548 6.508703 8.007112 2.835647 1.473813 1.548033 0.000000 8.368932 7.257969 8.799498 4.672349 3.125901 1.545274 2.594538 0.000000 3.725808 3.685042 4.263601 2.432245 2.463319 4.680053 3.848662 5.150917 0.000000 4.924688 4.931223 5.771563 1.273096 1.386592 3.384565 2.497126 4.170988 1.509301 0.000000 9.249292 8.503735 9.840473 5.750257 4.552755 2.570096 3.965739 1.544188 6.365605 5.419769 0.000000 4.223963 2.362508 3.750723 3.700778 2.932709 5.320621 4.395675 5.489025 1.412647 2.570981 6.789503 0.000000 2.427192 4.237874 3.758804 2.858955 3.713071 5.629808 4.975542 6.169663 1.416037 2.499221 7.207696 2.442722 0.000000 1.417631 3.784946 2.471004 4.254668 4.880642 6.893725 6.238486 7.263601 2.438063 3.796809 8.273037 2.806410 1.402804 0.000000 3.753469 1.399807 2.464574 4.883050 4.341074 6.670202 5.808475 6.723638 2.466768 3.869802 7.941820 1.417479 2.844899 2.454884 0.000000 2.461509 2.524855 1.413340 5.115339 5.161849 7.373004 6.617093 7.536590 2.851389 4.359613 8.633529 2.455105 2.469801 1.428238 1.426210 0.000000 1.481595 5.509511 3.144098 6.057848 6.883390 8.481978 8.156942 8.717243 4.622242 5.804528 9.415641 5.015884 3.417250 2.431905 4.425021 3.132360 0.000000 5.402211 1.473610 2.833603 7.311562 6.530625 8.870331 7.941658 8.724769 4.938875 6.269077 9.950875 3.716366 5.237752 4.467384 2.505087 3.056947 5.855487 0.000000 3.033452 4.033105 1.484661 7.126072 7.481469 9.746382 8.911808 9.978019 5.106120 6.569411 11.064305 4.743401 4.417061 3.101478 3.545536 2.446871 3.552970 3.573172 0.000000 8.910742 8.429446 9.791917 4.247468 3.453708 1.109455 2.164733 2.179530 5.668985 4.284524 2.792925 6.337292 6.592368 7.898678 7.711796 8.419660 9.487804 9.892433 10.765304 0.000000 7.354907 7.502628 8.452013 3.108657 2.774082 1.106959 2.171512 2.187222 4.450589 3.186532 2.816959 5.319493 5.158791 6.447969 6.606175 7.106336 7.832722 8.945838 9.433790 1.778291 0.000000 8.192758 6.669142 8.512139 3.801203 2.103672 2.190980 1.107538 2.840051 4.519975 3.323677 4.267172 4.783600 5.774455 6.955876 6.176358 7.154763 8.984463 8.080383 9.428010 2.523487 3.093564 0.000000 7.415745 7.027506 8.301270 2.454435 2.080376 2.179731 1.103682 3.533169 4.055267 2.582895 4.746407 4.809423 5.021961 6.358520 6.211273 6.889930 8.303016 8.407422 9.056819 2.460514 2.495112 1.794385 0.000000 9.073710 7.383753 9.246708 5.313172 3.456324 2.181076 2.815986 1.110220 5.659491 4.705672 2.181928 5.789403 6.821728 7.877699 7.028017 7.999013 9.484742 8.833477 10.429650 2.537675 3.100073 2.608723 3.808725 0.000000 7.569269 6.336368 7.837863 4.475217 2.809104 2.181528 2.844249 1.108979 4.466108 3.759981 2.176353 4.685439 5.470488 6.443981 5.823133 6.627933 7.841293 7.789469 9.074265 3.095480 2.534387 3.189475 3.851388 1.780113 0.000000 6.243310 4.464812 6.244550 3.226444 1.019963 3.017526 2.157789 3.115369 2.604932 2.085515 4.579248 2.581765 3.958601 4.919250 3.923157 4.934731 6.909896 5.926329 7.301600 3.988849 3.394563 2.415928 2.979253 3.280341 2.561320 0.000000 10.115431 9.420985 10.807609 6.235865 5.148865 2.833253 4.273750 2.198012 7.146507 6.049657 1.106379 7.629729 8.005344 9.147451 8.849510 9.559343 10.348405 10.881830 11.988273 2.601665 3.177401 4.471495 4.914665 2.548765 3.104087 5.288549 0.000000 9.728643 8.645896 10.085099 6.618012 5.219533 3.535098 4.791039 2.204553 6.921894 6.142669 1.105494 7.171869 7.785087 8.732982 8.221643 8.961776 9.781445 10.055513 11.387242 3.810247 3.832996 4.964097 5.673476 2.528789 2.525803 5.047847 1.787733 0.000000 8.783682 8.614067 9.619978 5.536254 4.733274 2.835071 4.290298 2.196504 6.236660 5.341825 1.106112 6.821004 6.883309 7.938160 7.916682 8.436085 8.858918 10.041910 10.820200 3.153443 2.631043 4.830920 4.947086 3.107274 2.537302 4.868081 1.785433 1.787581 0.000000 5.317280 2.488226 4.601522 4.074039 2.694009 5.075217 4.051136 5.126107 2.203345 2.847892 6.524410 1.095026 3.452330 3.899727 2.139377 3.422100 6.082744 3.904663 5.601618 6.043984 5.301303 4.198079 4.594300 5.226173 4.381888 2.090324 7.318747 6.852530 6.732738 0.000000 2.655101 5.330409 4.640381 2.538530 4.019605 5.579501 5.061428 6.301435 2.177539 2.682268 7.218322 3.433929 1.093259 2.171441 3.938086 3.459575 3.603834 6.313248 5.143263 6.454121 4.942716 5.983646 4.937284 7.058201 5.726107 4.483689 7.939884 7.897698 6.777829 4.363653 0.000000 2.068417 6.497743 3.911454 6.791531 7.833228 9.364893 9.060283 9.671044 5.566628 6.683236 10.316085 6.036135 4.268000 3.329202 5.430328 4.076375 1.100685 6.718345 3.973937 10.334780 8.651599 9.925146 9.125953 10.475822 8.830537 7.926973 11.222261 10.711260 9.697340 7.116421 4.269360 0.000000 2.140963 5.019993 2.505257 6.673866 7.176612 8.887271 8.528946 8.966477 4.910573 6.228575 9.694751 4.995689 3.908379 2.721850 4.153179 2.884977 1.105486 5.191466 3.095624 9.938668 8.332006 9.270055 8.783962 9.660368 8.011609 7.047662 10.681426 9.954977 9.208546 6.004396 4.344200 1.812468 0.000000 2.131698 5.780429 3.848543 5.694820 6.493250 7.828060 7.684064 8.011810 4.463603 5.474084 8.582091 5.001859 3.332714 2.728544 4.648500 3.564183 1.106448 6.342309 4.509634 8.823286 7.115064 8.563920 7.877090 8.847423 7.152779 6.544758 9.515499 8.938613 7.957299 6.030019 3.382543 1.806436 1.811795 0.000000 6.489265 2.044634 3.915411 8.015506 6.976467 9.268488 8.319391 9.016306 5.690395 6.905991 10.261229 4.360002 6.164190 5.502332 3.346463 4.105916 6.918048 1.101183 4.612826 10.261058 9.459938 8.319404 8.851531 8.997375 8.103358 6.273983 11.173508 10.290247 10.455863 4.287612 7.251646 7.794460 6.221920 7.358474 0.000000 5.200335 2.136395 2.408037 7.767564 7.103608 9.346976 8.548560 9.134291 5.346563 6.759037 10.252345 4.242925 5.432327 4.464498 2.896491 3.051139 5.396954 1.100720 3.250344 10.407743 9.329476 8.776023 9.039559 9.328824 8.135589 6.503169 11.236653 10.307330 10.256465 4.593397 6.476079 6.213134 4.582755 5.917765 1.814029 0.000000 5.247869 2.136800 2.830781 7.320493 6.793512 9.238794 8.192960 9.263987 5.054113 6.390150 10.549347 3.965842 5.231626 4.417004 2.785609 3.102751 5.900531 1.106890 3.110302 10.229048 9.285274 8.351902 8.525721 9.389835 8.384118 6.316329 11.439329 10.748422 10.618752 4.241705 6.258455 6.664714 5.331328 6.522760 1.804572 1.804095 0.000000 2.331159 4.761117 2.137477 6.785984 7.480012 9.650645 8.857175 10.012933 5.031875 6.415321 11.053252 4.977531 4.092506 2.810655 3.989524 2.705088 3.013197 4.532413 1.103167 10.638029 9.235503 9.472608 8.896273 10.551295 9.159089 7.443292 11.944087 11.457817 10.725319 5.939938 4.619541 3.249780 2.873599 4.038438 5.600662 4.265481 4.051110 0.000000 3.734033 3.862209 2.133983 7.176896 7.445904 9.834677 8.852764 10.121143 5.180883 6.593906 11.314326 4.694648 4.690211 3.551177 3.543564 2.778996 4.508299 3.275894 1.107319 10.819437 9.617314 9.274499 8.957736 10.480905 9.263620 7.261985 12.197467 11.663980 11.159249 5.428628 5.465784 4.955803 4.133236 5.416839 4.230978 3.249617 2.514369 1.811909 0.000000 3.799649 4.663204 2.069562 8.170570 8.466031 10.697438 9.912540 10.843277 6.108179 7.591217 11.880801 5.674562 5.406831 4.041134 4.386582 3.335030 3.973924 3.942759 1.100749 11.736883 10.375996 10.417758 10.101552 11.293925 9.896251 8.226922 12.839666 12.139650 11.619389 6.493685 6.112103 4.240402 3.320351 4.971740 4.887781 3.376513 3.556866 1.813628 1.808862 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5964876 0.1606296 0.1447788</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= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12246 NPrTT= 61887 LenC2= 10385 LenP2D= 32488.</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= 232 RedAO= T EigKep= 3.41D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40.</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">-900.141445158153</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.133667399145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007777759008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.372254151492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238586752348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.373518237871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001264086379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.504051782758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130533544886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.520768999044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016717216286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.521776941286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001007942242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522057715349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280774063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522072719298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015003948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522223702838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150983540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522223304020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000398818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522224217782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000913762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522224296838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522224363495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522224368340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522224368574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.522224368619</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">-900.522224369</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">8.977621107859e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.047522955116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.777394648987e+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=371777344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182886 IEndB=      182886 NGot=   939524096 MDV=   574071305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071305 LenY=   574017040</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=  27028 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">2.54133084e-01 -7.99312775e-01 -4.93934465e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026718686 0.015301190 0.022932785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755366 -0.018494515 -0.032135965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007027117 -0.016932308 -0.026241349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026464046 0.040457545 0.041311880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016110094 0.001376228 0.002646523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041871 -0.001245186 -0.003257132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010911341 0.001035188 0.008696935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002191433 0.002840061 0.002223108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030874375 -0.006542157 0.004415740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011048341 -0.029716330 -0.032331077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001348101 -0.000313393 -0.005913755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012030008 -0.014416174 -0.009469880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010341677 0.015744640 0.000874386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026322043 -0.001946964 0.003556901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010944708 0.001624392 0.006856528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003537425 0.004179493 0.001583405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001312651 0.009404697 -0.014322775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008170638 -0.009136888 0.007716046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022105352 0.006076673 0.008412588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007564548 0.000367366 0.002354853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002269738 0.005691096 0.002063572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005841607 -0.006946778 0.000503455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001311911 0.001948990 0.005891983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001596769 -0.008906593 0.000000809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007770809 -0.000556531 -0.001340884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005216679 0.000443868 -0.003893625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007057811 0.000675337 0.001866855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001601842 -0.000244472 -0.007876965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001132717 0.007084211 0.000018841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002629670 -0.005013072 0.000751192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003569181 0.002726870 0.003406343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003603056 0.003272869 0.003225435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000920742 -0.003801001 -0.008635489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008182760 0.003244539 -0.003519311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574225 -0.003082764 -0.004655878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007427294 0.002557750 0.005804457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004248874 -0.002456595 0.009257638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001329944 0.007549555 0.003856223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002505764 0.001811743 0.006838831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004182277 -0.005662579 -0.003473228</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041311880</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011408070</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">-900.551878699203</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.551920386476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041687273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.551919899630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000486846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552149549631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229650002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552149251081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000298550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552149914152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000663070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552149992044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552150055623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552150055998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552150056119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552150056133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-900.552150056</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">8.961977645286e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.982272354481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.745879794113e+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=371777344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182886 IEndB=      182886 NGot=   939524096 MDV=   574071305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071305 LenY=   574017040</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=  27028 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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-18.793317 -18.792305 -18.781147 -18.722083 -14.020092 -9.993848 -9.974612 -9.968749 -9.964366 -9.947407 -9.946639 -9.941885 -9.927115 -9.921893 -9.912828 -9.902554 -9.892371 -9.889169 -9.881035 -0.976462 -0.961676 -0.946377 -0.935139 -0.836074 -0.782317 -0.715999 -0.697419 -0.693172 -0.657246 -0.647015 -0.624216 -0.619600 -0.584483 -0.556017 -0.545968 -0.530684 -0.510049 -0.489781 -0.466485 -0.461531 -0.442143 -0.434138 -0.422765 -0.416145 -0.406013 -0.401799 -0.397985 -0.393393 -0.387788 -0.384925 -0.379278 -0.374522 -0.362775 -0.356049 -0.347216 -0.339743 -0.329103 -0.325062 -0.316898 -0.310266 -0.301692 -0.296639 -0.284231 -0.282394 -0.280704 -0.266003 -0.252915 -0.218695 -0.213028 -0.206678 -0.197039 -0.192624 -0.065757 -0.035778 0.011290 0.019261 0.046156 0.052907 0.056869 0.084732 0.090153 0.098317 0.102772 0.110141 0.114009 0.127336 0.128449 0.133522 0.142799 0.147962 0.152475 0.153899 0.157460 0.161289 0.166602 0.167755 0.170442 0.173284 0.178765 0.184542 0.187039 0.193205 0.197036 0.200690 0.205513 0.216606 0.218280 0.219833 0.226160 0.233913 0.242859 0.247305 0.251361 0.263336 0.271498 0.272275 0.280101 0.283185 0.289483 0.292904 0.295968 0.300309 0.304543 0.314067 0.314985 0.324062 0.333169 0.340953 0.348514 0.357437 0.364103 0.368569 0.379930 0.384215 0.388529 0.390846 0.413030 0.422182 0.427102 0.433397 0.439956 0.440221 0.451351 0.470358 0.477057 0.486736 0.503746 0.508467 0.516023 0.539225 0.550107 0.575644 0.581803 0.590810 0.614873 0.617491 0.642843 0.648471 0.689388 0.718393 0.734250 0.738575 0.757713 0.787313 0.803654 0.823118 0.835609 0.842428 0.857108 0.866876 0.870456 0.881974 0.890066 0.904005 0.908009 0.928987 0.938038 0.951849 0.964613 0.982806 0.984437 1.004488 1.026105 1.034893 1.042725 1.054840 1.064307 1.079321 1.091180 1.094292 1.099152 1.109545 1.117887 1.124470 1.128109 1.140932 1.149416 1.165370 1.177903 1.184785 1.201496 1.220664 1.234529 1.244585 1.261860 1.326894 1.380791 1.417456 1.485622 1.703957 1.722989 1.748792 1.783138 22.273847 22.493115 22.502524 22.513545 22.524585 22.530542 22.579545 22.589421 22.611802 22.644161 22.664348 22.670008 22.714940 22.789874 31.501961 41.535807 41.553301 41.571216 41.579625</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5904.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T09:46:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H21N1O4)]</scalar>
                  <array dataType="xsd:double"
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                         units="nonsi:debye">0.8954126 -1.089995 -0.9480097</array>
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               </module>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21NO4/c1-5-6-7-15-14(16)10-8-11(17-2)13(19-4)12(9-10)18-3/h8-9,15H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,19,8,6,7,13,12,9,14,15,16,10,5,4,1,2,3/E:(2,3)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NCCCC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;;s4s5s9;s8;s9;s9;s1s13;s2s12;s3s14s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050943</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H21NO4)]</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="2.73336"
                        y3="2.25923"
                        z3="0.31515"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.82799"
                        y3="-2.57395"
                        z3="-0.48295"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.72516"
                        y3="-0.27816"
                        z3="-0.54512"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.0834"
                        y3="1.42137"
                        z3="1.82526"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.68604"
                        y3="-0.54314"
                        z3="0.73729"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.96337"
                        y3="0.32411"
                        z3="0.06122"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.10796"
                        y3="-0.43005"
                        z3="1.10809"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.04023"
                        y3="-0.3791"
                        z3="-1.31263"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.32903"
                        y3="0.17151"
                        z3="0.69571"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.75439"
                        y3="0.40401"
                        z3="1.13423"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.9317"
                        y3="0.38078"
                        z3="-2.3188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.16051"
                        y3="-1.09067"
                        z3="0.29218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.54572"
                        y3="1.28495"
                        z3="0.71047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.87903"
                        y3="1.1280"
                        z3="0.30366"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.51256"
                        y3="-1.26632"
                        z3="-0.09559"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.39314"
                        y3="-0.14443"
                        z3="-0.09192"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.08681"
                        y3="2.76153"
                        z3="-1.03314"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.21735"
                        y3="-3.06468"
                        z3="-0.46307"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.76964"
                        y3="0.01603"
                        z3="0.46815"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.98746"
                        y3="0.43611"
                        z3="0.47302"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.55506"
                        y3="1.34601"
                        z3="-0.05861"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.5096"
                        y3="-1.45042"
                        z3="1.26352"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.14394"
                        y3="0.11039"
                        z3="2.06973"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.43029"
                        y3="-1.40965"
                        z3="-1.17699"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.01938"
                        y3="-0.47827"
                        z3="-1.73437"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.40631"
                        y3="-1.27785"
                        z3="0.08746"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.96575"
                        y3="0.47725"
                        z3="-1.93736"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.97719"
                        y3="-0.13862"
                        z3="-3.29362"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.54397"
                        y3="1.40143"
                        z3="-2.49611"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.45627"
                        y3="-1.99515"
                        z3="0.31607"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.17748"
                        y3="2.26209"
                        z3="1.03422"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.75353"
                        y3="3.62036"
                        z3="-0.86168"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.60452"
                        y3="1.98124"
                        z3="-1.6207"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.17544"
                        y3="3.09357"
                        z3="-1.56547"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.12477"
                        y3="-4.14583"
                        z3="-0.65056"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.82452"
                        y3="-2.58064"
                        z3="-1.24322"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.68293"
                        y3="-2.89766"
                        z3="0.52715"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.62607"
                        y3="1.02545"
                        z3="0.88937"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.73775"
                        y3="-0.74135"
                        z3="1.27532"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.72674"
                        y3="-0.04888"
                        z3="-0.07166"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.15409999999986</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/C14H21NO4/c1-5-6-7-15-14(16)10-8-11(17-2)13(19-4)12(9-10)18-3/h8-9,15H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,19,8,6,7,13,12,9,14,15,16,10,5,4,1,2,3/E:(2,3)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NCCCC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;;s4s5s9;s8;s9;s9;s1s13;s2s12;s3s14s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-4452.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=000050943-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050943</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000144 0.000044 0.087912 0.027313</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.264206e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1439.6426322363</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="2.733357"
                                 y3="2.259229"
                                 z3="0.315151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.827987"
                                 y3="-2.573953"
                                 z3="-0.482951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.725155"
                                 y3="-0.278158"
                                 z3="-0.545118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.083398"
                                 y3="1.421365"
                                 z3="1.825258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO4/c1-5-6-7-15-14(16)10-8-11(17-2)13(19-4)12(9-10)18-3/h8-9,15H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,19,8,6,7,13,12,9,14,15,16,10,5,4,1,2,3/E:(2,3)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NCCCC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;;s4s5s9;s8;s9;s9;s1s13;s2s12;s3s14s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 5.317280 2.488225 4.601523 4.074039 2.694008 5.075217 4.051136 5.126107 2.203344 2.847892 6.524410 1.095026 3.452330 3.899727 2.139378 3.422099 6.082744 3.904662 5.601618 6.043983 5.301303 4.198079 4.594300 5.226173 4.381888 2.090324 7.318747 6.852530 6.732738 0.000000 2.655101 5.330409 4.640381 2.538530 4.019606 5.579501 5.061428 6.301435 2.177539 2.682267 7.218322 3.433929 1.093259 2.171440 3.938086 3.459575 3.603834 6.313247 5.143263 6.454120 4.942716 5.983646 4.937284 7.058201 5.726107 4.483690 7.939884 7.897697 6.777829 4.363653 0.000000 2.068417 6.497744 3.911454 6.791530 7.833228 9.364893 9.060284 9.671044 5.566628 6.683235 10.316085 6.036135 4.268000 3.329203 5.430327 4.076376 1.100684 6.718345 3.973937 10.334779 8.651599 9.925146 9.125953 10.475822 8.830537 7.926973 11.222261 10.711259 9.697340 7.116421 4.269360 0.000000 2.140962 5.019992 2.505256 6.673866 7.176612 8.887271 8.528946 8.966477 4.910573 6.228575 9.694751 4.995688 3.908379 2.721850 4.153178 2.884977 1.105486 5.191466 3.095624 9.938668 8.332007 9.270055 8.783962 9.660368 8.011609 7.047662 10.681426 9.954977 9.208546 6.004395 4.344200 1.812468 0.000000 2.131698 5.780429 3.848543 5.694820 6.493250 7.828060 7.684065 8.011810 4.463603 5.474084 8.582091 5.001859 3.332714 2.728544 4.648500 3.564183 1.106447 6.342309 4.509634 8.823286 7.115064 8.563920 7.877090 8.847423 7.152780 6.544758 9.515499 8.938613 7.957299 6.030019 3.382543 1.806435 1.811795 0.000000 6.489265 2.044635 3.915412 8.015507 6.976468 9.268489 8.319392 9.016306 5.690394 6.905991 10.261229 4.360002 6.164191 5.502332 3.346464 4.105916 6.918048 1.101183 4.612826 10.261058 9.459939 8.319405 8.851532 8.997376 8.103358 6.273984 11.173509 10.290247 10.455864 4.287613 7.251646 7.794460 6.221920 7.358475 0.000000 5.200335 2.136395 2.408037 7.767564 7.103607 9.346976 8.548560 9.134291 5.346562 6.759036 10.252344 4.242924 5.432327 4.464498 2.896491 3.051139 5.396954 1.100719 3.250344 10.407742 9.329476 8.776023 9.039559 9.328823 8.135588 6.503168 11.236652 10.307329 10.256464 4.593396 6.476079 6.213135 4.582755 5.917765 1.814028 0.000000 5.247869 2.136800 2.830782 7.320494 6.793512 9.238795 8.192961 9.263987 5.054113 6.390150 10.549346 3.965842 5.231627 4.417005 2.785609 3.102751 5.900532 1.106890 3.110303 10.229048 9.285274 8.351902 8.525721 9.389835 8.384118 6.316329 11.439329 10.748422 10.618752 4.241705 6.258456 6.664714 5.331329 6.522761 1.804572 1.804094 0.000000 2.331159 4.761118 2.137477 6.785984 7.480012 9.650646 8.857175 10.012934 5.031875 6.415321 11.053252 4.977530 4.092507 2.810655 3.989524 2.705089 3.013197 4.532413 1.103168 10.638029 9.235504 9.472608 8.896273 10.551295 9.159089 7.443292 11.944087 11.457817 10.725319 5.939938 4.619541 3.249781 2.873599 4.038438 5.600662 4.265481 4.051110 0.000000 3.734032 3.862209 2.133983 7.176896 7.445904 9.834677 8.852765 10.121143 5.180883 6.593906 11.314325 4.694647 4.690211 3.551177 3.543564 2.778997 4.508300 3.275893 1.107319 10.819437 9.617314 9.274499 8.957736 10.480905 9.263620 7.261985 12.197467 11.663979 11.159249 5.428627 5.465784 4.955804 4.133236 5.416839 4.230978 3.249617 2.514370 1.811909 0.000000 3.799649 4.663204 2.069562 8.170570 8.466031 10.697438 9.912541 10.843278 6.108179 7.591217 11.880801 5.674562 5.406832 4.041134 4.386581 3.335031 3.973924 3.942759 1.100749 11.736883 10.375997 10.417758 10.101552 11.293925 9.896251 8.226923 12.839666 12.139650 11.619390 6.493685 6.112103 4.240403 3.320351 4.971741 4.887781 3.376514 3.556866 1.813628 1.808862 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H21NO4</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="2.776349"
                                 y3="-2.30607"
                                 z3="0.073415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.937061"
                                 y3="2.601966"
                                 z3="0.22536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.789074"
                                 y3="0.305297"
                                 z3="0.636631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.978014"
                                 y3="-1.596723"
                                 z3="-1.680558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.575968"
                                 y3="0.498526"
                                 z3="-0.869077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.887627"
                                 y3="-0.242701"
                                 z3="-0.160429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.988282"
                                 y3="0.359969"
                                 z3="-1.266943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.99165"
                                 y3="0.630227"
                                 z3="1.110415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.234715"
                                 y3="-0.239242"
                                 z3="-0.663714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.650682"
                                 y3="-0.504783"
                                 z3="-1.113729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.925953"
                                 y3="0.017236"
                                 z3="2.176171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.265952"
                                 y3="1.05669"
                                 z3="-0.407853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.619475"
                                 y3="-1.358148"
                                 z3="-0.510195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.942997"
                                 y3="-1.170233"
                                 z3="-0.084947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.609094"
                                 y3="1.260464"
                                 z3="-0.003266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.468637"
                                 y3="0.134506"
                                 z3="0.16249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.080966"
                                 y3="-2.638265"
                                 z3="1.48479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.335195"
                                 y3="3.065955"
                                 z3="0.18711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.857134"
                                 y3="-0.130263"
                                 z3="-0.298117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.90114"
                                 y3="-0.391166"
                                 z3="-0.586621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.501852"
                                 y3="-1.246955"
                                 z3="0.100355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.366379"
                                 y3="1.358095"
                                 z3="-1.562623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.006087"
                                 y3="-0.297572"
                                 z3="-2.153192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.358567"
                                 y3="1.640792"
                                 z3="0.833433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.981905"
                                 y3="0.76728"
                                 z3="1.547983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.301878"
                                 y3="1.305628"
                                 z3="-0.308911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.950022"
                                 y3="-0.111822"
                                 z3="1.777797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.990349"
                                 y3="0.656764"
                                 z3="3.0756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.562401"
                                 y3="-0.978179"
                                 z3="2.493132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.333131"
                                 y3="1.959697"
                                 z3="-0.565199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.242954"
                                 y3="-2.363019"
                                 z3="-0.719193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.736506"
                                 y3="-3.521514"
                                 z3="1.444234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.595548"
                                 y3="-1.797321"
                                 z3="1.984909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.14848"
                                 y3="-2.886773"
                                 z3="2.026029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.257074"
                                 y3="4.163386"
                                 z3="0.233427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.910312"
                                 y3="2.676073"
                                 z3="1.040816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.826362"
                                 y3="2.767855"
                                 z3="-0.758985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.707392"
                                 y3="-1.182792"
                                 z3="-0.592634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.862764"
                                 y3="0.518926"
                                 z3="-1.195154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.799086"
                                 y3="-0.011291"
                                 z3="0.258859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO4/c1-5-6-7-15-14(16)10-8-11(17-2)13(19-4)12(9-10)18-3/h8-9,15H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,19,8,6,7,13,12,9,14,15,16,10,5,4,1,2,3/E:(2,3)(8,9)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NCCCC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;;s4s5s9;s8;s9;s9;s1s13;s2s12;s3s14s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5964876 0.1606296 0.1447788</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= 12246 NPrTT= 61887 LenC2= 10385 LenP2D= 32488.</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= 232 RedAO= T EigKep= 3.41D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40.</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">-900.194197371677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.043820499434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.150376872243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.352680258046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308859758612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.448962593058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096282335012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.535843012131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086880419073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.550153503281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014310491150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.551669581097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001516077816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552065081708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395500611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552086359444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021277736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552119522639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033163195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552119401242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000121398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552119880573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000479331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552119934901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552119992351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552119996024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552119996171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552119996141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.552119996193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-900.552119996</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">8.961978631179e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.982272494117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.745879878767e+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=371777732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183274 IEndB=      183274 NGot=   939524096 MDV=   574070917</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070917 LenY=   574016652</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=  27028 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523460 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=371606221.</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= 27028 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.71D+02 8.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.57D+02 2.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 7.05D-01 5.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.56D-04 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.13D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.85D-12 1.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 9.40D-16 1.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 555 with 123 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 182.55 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">243.582 -0.076 181.164 16.493 2.813 122.914</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">369.131 -3.508 364.636 46.912 29.612 198.675</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">PT2857S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T09:58:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.79332 -18.79231 -18.78114 -18.72209 -14.02008 -9.99385 -9.97461 -9.96874 -9.96436 -9.94741 -9.94664 -9.94189 -9.92711 -9.92189 -9.91283 -9.90255 -9.89237 -9.88917 -9.88104 -0.97646 -0.96168 -0.94638 -0.93514 -0.83607 -0.78232 -0.71600 -0.69742 -0.69317 -0.65725 -0.64701 -0.62421 -0.61960 -0.58448 -0.55602 -0.54597 -0.53068 -0.51005 -0.48978 -0.46649 -0.46153 -0.44214 -0.43414 -0.42277 -0.41614 -0.40601 -0.40180 -0.39798 -0.39339 -0.38779 -0.38493 -0.37928 -0.37452 -0.36277 -0.35605 -0.34721 -0.33974 -0.32910 -0.32506 -0.31690 -0.31027 -0.30169 -0.29664 -0.28423 -0.28239 -0.28070 -0.26600 -0.25291 -0.21869 -0.21303 -0.20667 -0.19704 -0.19262</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.06576 -0.03578 0.01129 0.01927 0.04616 0.05291 0.05687 0.08473 0.09016 0.09832 0.10278 0.11015 0.11401 0.12735 0.12846 0.13352 0.14281 0.14796 0.15247 0.15389 0.15746 0.16129 0.16660 0.16775 0.17044 0.17328 0.17876 0.18455 0.18704 0.19320 0.19704 0.20070 0.20551 0.21660 0.21829 0.21983 0.22616 0.23391 0.24286 0.24729 0.25134 0.26333 0.27150 0.27227 0.28008 0.28319 0.28946 0.29291 0.29596 0.30033 0.30456 0.31406 0.31501 0.32407 0.33314 0.34096 0.34854 0.35742 0.36411 0.36857 0.37992 0.38426 0.38851 0.39082 0.41303 0.42222 0.42711 0.43342 0.43992 0.44021 0.45133 0.47037 0.47706 0.48674 0.50374 0.50847 0.51601 0.53920 0.55009 0.57565 0.58181 0.59079 0.61486 0.61749 0.64281 0.64850 0.68937 0.71841 0.73427 0.73856 0.75771 0.78731 0.80365 0.82313 0.83562 0.84243 0.85709 0.86687 0.87046 0.88198 0.89006 0.90401 0.90800 0.92901 0.93804 0.95186 0.96460 0.98281 0.98444 1.00449 1.02611 1.03490 1.04273 1.05484 1.06431 1.07933 1.09117 1.09431 1.09914 1.10954 1.11789 1.12442 1.12807 1.14093 1.14948 1.16537 1.17792 1.18481 1.20151 1.22070 1.23454 1.24459 1.26188 1.32688 1.38079 1.41744 1.48563 1.70396 1.72300 1.74882 1.78310 22.27385 22.49312 22.50253 22.51355 22.52458 22.53054 22.57955 22.58942 22.61181 22.64416 22.66435 22.67001 22.71495 22.78988 31.50197 41.53581 41.55330 41.57122 41.57962</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.308538 -0.282662 -0.302923 -0.281150 -0.385507 -0.337303 -0.396782 -0.351242 0.390552 0.144272 -0.685886 -0.516317 -0.565251 0.279439 0.235000 0.056645 -0.524820 -0.497981 -0.526766 0.193536 0.228659 0.204925 0.254871 0.188369 0.199843 0.308634 0.208763 0.215075 0.214820 0.240507 0.296481 0.230446 0.246034 0.225557 0.228903 0.251496 0.206191 0.271658 0.212968 0.229485</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.308538 -0.282662 -0.302923 -0.281150 -0.076874 0.084892 0.063013 0.036970 0.390552 0.144272 -0.047228 -0.275810 -0.268769 0.279439 0.235000 0.056645 0.177217 0.188610 0.187345</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.87272617e-01 1.18835965e+00 8.30163234e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43581597e+02 -7.58556798e-02 1.81164249e+02 1.64925042e+01 2.81257095e+00 1.22913876e+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"
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