<?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">000258552</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.40997"
                        y3="-2.28613"
                        z3="-0.22309"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.31573"
                        y3="-0.1850"
                        z3="0.2918"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.50944"
                        y3="0.06762"
                        z3="-0.1973"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3414"
                        y3="0.7549"
                        z3="0.91637"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.30094"
                        y3="0.02655"
                        z3="0.01526"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.89303"
                        y3="-0.47596"
                        z3="0.06697"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.72212"
                        y3="0.25795"
                        z3="1.43971"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.22663"
                        y3="-0.9146"
                        z3="-0.61518"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.76819"
                        y3="1.91773"
                        z3="-0.02356"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.10728"
                        y3="1.42344"
                        z3="-0.63597"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23239"
                        y3="-0.20251"
                        z3="-0.9381"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0879"
                        y3="-1.19999"
                        z3="0.36064"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.51389"
                        y3="0.72095"
                        z3="-1.10178"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.36233"
                        y3="-0.85381"
                        z3="1.14449"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.78021"
                        y3="1.0237"
                        z3="-0.28395"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.60348"
                        y3="1.04468"
                        z3="1.67329"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.3231"
                        y3="-0.35975"
                        z3="-0.02927"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.57469"
                        y3="-1.29579"
                        z3="0.75981"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2694"
                        y3="1.00576"
                        z3="2.02351"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.66568"
                        y3="-0.65884"
                        z3="2.04059"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.21277"
                        y3="-0.88329"
                        z3="-1.71862"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.90184"
                        y3="2.85082"
                        z3="0.54273"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.00757"
                        y3="2.11957"
                        z3="-0.79342"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.06962"
                        y3="1.37325"
                        z3="-1.73275"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.93998"
                        y3="2.09503"
                        z3="-0.3781"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.31394"
                        y3="-1.05334"
                        z3="-1.64952"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.01935"
                        y3="0.69832"
                        z3="-1.54381"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3333"
                        y3="-2.56576"
                        z3="-0.34818"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.33449"
                        y3="-1.65651"
                        z3="1.04046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.31929"
                        y3="-1.95299"
                        z3="-0.42318"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.77647"
                        y3="0.09717"
                        z3="-1.98287"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.07945"
                        y3="1.66922"
                        z3="-1.48232"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.9177"
                        y3="-1.75384"
                        z3="1.45994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.14633"
                        y3="-0.20874"
                        z3="2.01426"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.57912"
                        y3="1.74755"
                        z3="0.52559"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.61307"
                        y3="1.37425"
                        z3="-0.91744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C12H21NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H21NO2/c14-12-10-2-1-9(7-10)11(12)8-13-3-5-15-6-4-13/h9-12,14H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,13,14,15,7,11,4,5,6,8,3,1,2/E:(3,4)(5,6)/rA:36OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s5s6;s4;s5s9;s3s6;s3;s3;s2s12;s2s13;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;/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-4451.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=000258552.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258552</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 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="36">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 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="36">0 0 2 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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 28 14 15 11 12 13 6 7 9 16 7 8 10 17 8 11 18 19 20 21 10 22 23 24 25 26 27 14 29 30 15 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4382 0.9728 1.4434 1.442 1.5009 1.5009 1.5013 1.5613 1.5579 1.5549 1.0961 1.5549 1.5612 1.5533 1.0936 1.5608 1.5335 1.1196 1.0952 1.0976 1.104 1.5532 1.0996 1.1009 1.0986 1.1004 1.1121 1.1143 1.5357 1.1127 1.1113 1.5376 1.111 1.1103 1.1036 1.1042 1.1044 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 14 11 11 12 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 19 1 1 1 5 5 6 4 4 4 10 10 22 5 5 5 9 9 24 3 3 3 6 6 26 3 3 3 14 14 29 3 3 3 15 15 31 2 2 2 12 12 33 2 2 2 13 13 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">28 15 12 13 13 7 9 16 9 16 16 8 10 17 10 17 17 8 11 18 11 18 18 5 19 20 19 20 20 5 6 21 6 21 21 10 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 14 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">111.1034 112.2704 111.0638 110.5021 109.4899 100.7078 109.8484 113.0028 101.4403 116.6798 113.8602 101.741 101.7611 115.9643 106.6801 114.4423 114.652 102.3538 115.2627 108.8008 112.9996 107.915 109.117 93.994 113.8353 113.8753 113.8235 113.3508 107.709 112.153 104.938 107.5259 104.0075 113.2756 114.7168 103.7081 110.8933 111.7273 111.611 112.2271 106.7704 103.2012 112.4425 110.8698 112.248 111.4548 106.7246 109.4538 113.0211 108.3616 109.6746 109.5492 106.6989 108.6139 108.2193 112.9747 110.0312 109.8744 107.0918 108.4374 113.0529 108.4439 109.738 109.6573 107.4687 110.5527 102.3769 108.8958 112.3128 111.802 110.4699 110.6832 108.9253 102.4266 111.6527 112.2584 110.4866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">28 28 28 15 15 15 14 14 14 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 8 8 8 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 8 8 8 17 17 17 4 4 4 11 11 11 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 22 22 22 23 23 23 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">8 8 8 14 14 14 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">5 6 21 12 33 34 13 35 36 6 26 27 6 26 27 14 29 30 14 29 30 15 31 32 15 31 32 8 11 18 8 11 18 8 11 18 5 19 20 5 19 20 5 19 20 10 22 23 10 22 23 10 22 23 4 19 20 4 19 20 4 19 20 1 6 21 1 6 21 1 6 21 9 24 25 9 24 25 9 24 25 1 5 21 1 5 21 1 5 21 3 26 27 3 26 27 3 26 27 5 24 25 5 24 25 5 24 25 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-49.2796 -161.5577 75.8895 -58.2405 -178.0682 64.9605 58.3045 -64.8148 178.1578 -74.7733 47.7771 165.8106 163.5098 -73.9398 44.0937 178.1108 58.6798 -59.72 -59.583 -179.0141 62.5861 -177.894 60.184 -58.8828 59.4649 -62.457 178.4761 -39.5781 -162.6467 74.4516 66.8534 -56.2152 -179.1169 -164.7977 72.1338 -50.768 57.8384 176.1004 -59.8984 -55.1672 63.0948 -172.9039 -179.4704 -61.2084 62.7928 -70.9497 169.1233 50.1381 34.9878 -84.9391 156.0756 161.175 41.248 -77.7372 -54.4853 -172.7569 63.6836 55.5574 -62.7143 173.7262 -179.3243 62.404 -61.1555 -81.3038 31.5523 156.7529 172.4595 -74.6845 50.5161 44.5454 157.4014 -77.398 -35.4902 -156.6648 83.9494 70.7322 -50.4423 -169.8282 -161.4768 77.3486 -42.0372 122.8335 4.8779 -119.3974 -112.5848 129.4596 5.1842 8.1544 -109.8012 125.9235 -68.8123 166.6635 49.8694 173.974 49.4498 -67.3443 53.921 -70.6031 172.6027 0.2223 121.5286 -118.8127 119.6596 -119.0341 0.6246 -120.5288 0.7775 120.4362 58.1374 171.7974 -63.3616 176.4284 -69.9117 54.9294 -65.8981 47.7619 172.603 -58.1326 63.3929 -171.9015 65.7954 -172.6791 -47.9735 -176.3761 -54.8506 69.855</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 8189 LenP2D= 27288.</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= 192 RedAO= T EigKep= 1.36D-03 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 9 out of a maximum of 216</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00280 0.00405 0.00500 0.00573 0.00681 0.00730 0.00787 0.01175 0.01552 0.01844 0.02164 0.02493 0.02743 0.03084 0.03262 0.03873 0.04030 0.04267 0.04320 0.04395 0.04518 0.04676 0.04930 0.04993 0.05050 0.05186 0.05275 0.05418 0.05443 0.05535 0.05655 0.05784 0.05914 0.05936 0.06203 0.06284 0.06513 0.06773 0.06791 0.07285 0.07397 0.08595 0.08839 0.08904 0.08943 0.09076 0.09345 0.09444 0.09834 0.10817 0.11059 0.11359 0.11618 0.11821 0.13018 0.13232 0.15015 0.15378 0.15765 0.16267 0.16807 0.18705 0.21638 0.22541 0.22662 0.23692 0.24056 0.24542 0.25642 0.27041 0.27114 0.27347 0.27604 0.27731 0.28983 0.29814 0.31641 0.31718 0.32059 0.32265 0.32359 0.32371 0.32503 0.32553 0.32963 0.33161 0.33215 0.33247 0.33290 0.33321 0.33637 0.33728 0.33826 0.33883 0.34000 0.34133 0.34342 0.34376 0.38157 0.38386 0.39985 0.52166</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.94277233D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00064540 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="241">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="241">2.79202 1.87326 2.78265 2.78287 2.80520 2.80825 2.80856 2.95558 2.94363 2.94168 2.08077 2.94029 2.94175 2.94918 2.08624 2.95528 2.90905 2.09239 2.08785 2.08679 2.10175 2.97435 2.08855 2.08444 2.09158 2.08746 2.11968 2.09331 2.90469 2.08785 2.11667 2.90458 2.11660 2.09214 2.08372 2.10081 2.10077 2.08386 1.89902 1.90943 1.97694 1.95114 1.91679 1.75551 1.92586 1.97491 1.76724 2.03620 1.98198 1.77276 1.78226 2.04294 1.87039 1.98116 1.98946 1.79952 2.04293 1.88606 1.97754 1.83427 1.90938 1.64402 1.97802 1.97911 1.97721 1.96393 1.91110 1.97645 1.86756 1.91150 1.80519 1.93474 1.96640 1.79781 1.91849 1.96375 1.93776 1.97795 1.86873 1.80047 1.95133 1.93275 1.96534 1.94290 1.87220 1.97977 1.94660 1.86933 1.89173 1.91294 1.85957 1.92052 1.91220 1.94132 1.90024 1.90753 1.88120 1.92231 1.94583 1.90050 1.90133 1.90942 1.88382 1.94536 1.84021 1.91297 1.94018 1.90874 1.91537 1.93953 1.91413 1.84161 1.91031 1.94193 1.91535 -1.15319 -3.13076 1.01597 -1.00751 -3.11466 1.10803 1.00906 -1.10541 3.11596 -1.16115 0.98080 3.00912 2.94533 -1.19591 0.83241 3.08800 0.99932 -1.07873 -1.00000 -3.08868 1.11645 -3.06737 1.10298 -0.97359 1.00601 -1.10683 3.09979 -0.65142 -2.83479 1.28463 1.20425 -0.97911 3.14031 -2.83660 1.26322 -0.90054 0.99236 3.04489 -1.04549 -0.98754 1.06499 -3.02539 3.13531 -1.09534 1.09746 -1.19280 3.02419 0.94334 0.65503 -1.41116 2.79118 2.85191 0.78571 -1.29513 -0.97293 -3.02614 1.07747 0.95765 -1.09556 3.00806 -3.14029 1.08969 -1.08988 -1.42440 0.59062 2.70233 2.99639 -1.27178 0.83994 0.78409 2.79911 -1.37236 -0.57646 -2.69258 1.50387 1.27921 -0.83691 -2.92364 -2.79659 1.37047 -0.71626 2.12922 0.03797 -2.05218 -1.92874 2.26319 0.17304 0.15504 -1.93621 2.25682 -0.98767 3.12355 1.10054 -3.07880 1.03242 -0.99059 1.16421 -1.00775 -3.03076 -0.04816 2.05842 -2.12145 2.00450 -2.17210 -0.06879 -2.17474 -0.06815 2.03516 1.01286 3.06039 -1.10514 3.10880 -1.12686 0.99079 -1.12368 0.92384 3.04150 -1.02058 1.09614 -3.06725 1.11867 -3.04780 -0.92800 -3.10895 -0.99224 1.12756</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000029 0.000007 0.003649 0.000645</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.360644e-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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 28 14 15 11 12 13 6 7 9 16 7 8 10 17 8 11 18 19 20 21 10 22 23 24 25 26 27 14 29 30 15 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4775 0.9913 1.4725 1.4726 1.4844 1.4861 1.4862 1.564 1.5577 1.5567 1.1011 1.5559 1.5567 1.5606 1.104 1.5639 1.5394 1.1072 1.1048 1.1043 1.1122 1.574 1.1052 1.103 1.1068 1.1046 1.1217 1.1077 1.5371 1.1048 1.1201 1.537 1.1201 1.1071 1.1027 1.1117 1.1117 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 14 11 11 12 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 19 1 1 1 5 5 6 4 4 4 10 10 22 5 5 5 9 9 24 3 3 3 6 6 26 3 3 3 14 14 29 3 3 3 15 15 31 2 2 2 12 12 33 2 2 2 13 13 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">28 15 12 13 13 7 9 16 9 16 16 8 10 17 10 17 17 8 11 18 11 18 18 5 19 20 19 20 20 5 6 21 6 21 21 10 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 14 29 30 29 30 30 15 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">108.806 109.4022 113.27 111.7919 109.8242 100.5831 110.3438 113.1539 101.2554 116.6658 113.5589 101.5715 102.1162 117.0518 107.1655 113.5119 113.9876 103.1051 117.051 108.0633 113.3045 105.096 109.3993 94.1956 113.3324 113.3947 113.2855 112.5247 109.498 113.2421 107.0035 109.5212 103.4297 110.8523 112.6664 103.0068 109.9214 112.5144 111.0256 113.3285 107.0704 103.1595 111.8027 110.7383 112.6059 111.3198 107.2693 113.4325 111.5318 107.1045 108.3881 109.6031 106.5458 110.0378 109.5609 111.2296 108.8756 109.2934 107.7848 110.1404 111.4879 108.8906 108.9381 109.4019 107.9347 111.4608 105.4363 109.6054 111.1641 109.3629 109.7428 111.1266 109.6715 105.5162 109.4524 111.2645 109.7412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">28 28 28 15 15 15 14 14 14 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 8 8 8 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 8 8 8 17 17 17 4 4 4 11 11 11 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 22 22 22 23 23 23 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">8 8 8 14 14 14 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">5 6 21 12 33 34 13 35 36 6 26 27 6 26 27 14 29 30 14 29 30 15 31 32 15 31 32 8 11 18 8 11 18 8 11 18 5 19 20 5 19 20 5 19 20 10 22 23 10 22 23 10 22 23 4 19 20 4 19 20 4 19 20 1 6 21 1 6 21 1 6 21 9 24 25 9 24 25 9 24 25 1 5 21 1 5 21 1 5 21 3 26 27 3 26 27 3 26 27 5 24 25 5 24 25 5 24 25 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-66.0728 -179.3793 58.2107 -57.7263 -178.4571 63.4852 57.8151 -63.3352 178.5316 -66.5287 56.1959 172.4101 168.7549 -68.5204 47.6938 176.9294 57.2569 -61.8067 -57.296 -176.9685 63.968 -175.7474 63.1962 -55.7825 57.6399 -63.4166 177.6048 -37.3239 -162.4215 73.6038 68.9987 -56.0989 179.9264 -162.5251 72.3773 -51.5974 56.8578 174.4593 -59.9022 -56.5821 61.0194 -173.3421 179.6399 -62.7586 62.8799 -68.3425 173.2731 54.0496 37.5307 -80.8537 159.9229 163.4023 45.0178 -74.2056 -55.7449 -173.385 61.7347 54.8694 -62.7707 172.349 -179.9253 62.4346 -62.4457 -81.6119 33.8401 154.8324 171.6807 -72.8673 48.125 44.9251 160.3771 -78.6306 -33.0288 -154.2736 86.1654 73.2934 -47.9514 -167.5124 -160.2327 78.5224 -41.0386 121.9953 2.1754 -117.5814 -110.5087 129.6714 9.9146 8.883 -110.9369 129.3063 -56.5892 178.9664 63.0563 -176.4023 59.1533 -56.7568 66.7045 -57.7399 -173.65 -2.7596 117.939 -121.5504 114.8494 -124.4519 -3.9413 -124.6034 -3.9048 116.6059 58.0326 175.3474 -63.3201 178.1209 -64.5643 56.7681 -64.3824 52.9324 174.2649 -58.4747 62.804 -175.7402 64.0953 -174.626 -53.1702 -178.1298 -56.8511</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.409966"
                                 y3="-2.28613"
                                 z3="-0.223092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.315725"
                                 y3="-0.185002"
                                 z3="0.291802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.50944"
                                 y3="0.067618"
                                 z3="-0.197301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.341404"
                                 y3="0.754898"
                                 z3="0.916372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.300944"
                                 y3="0.026553"
                                 z3="0.015261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.893026"
                                 y3="-0.47596"
                                 z3="0.066972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.722119"
                                 y3="0.257954"
                                 z3="1.439706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.226628"
                                 y3="-0.914604"
                                 z3="-0.615175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.768189"
                                 y3="1.917734"
                                 z3="-0.023562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.10728"
                                 y3="1.423435"
                                 z3="-0.635969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.232392"
                                 y3="-0.202511"
                                 z3="-0.938103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.087899"
                                 y3="-1.199991"
                                 z3="0.360643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.513886"
                                 y3="0.720952"
                                 z3="-1.101776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.362331"
                                 y3="-0.853809"
                                 z3="1.144491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.780205"
                                 y3="1.023699"
                                 z3="-0.283949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.60348"
                                 y3="1.044677"
                                 z3="1.673288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.323103"
                                 y3="-0.359748"
                                 z3="-0.029272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.574686"
                                 y3="-1.295786"
                                 z3="0.759805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.269401"
                                 y3="1.005764"
                                 z3="2.023514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.665678"
                                 y3="-0.658835"
                                 z3="2.040585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.212773"
                                 y3="-0.883291"
                                 z3="-1.718624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.901837"
                                 y3="2.850818"
                                 z3="0.542731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.007569"
                                 y3="2.119565"
                                 z3="-0.793424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.06962"
                                 y3="1.373254"
                                 z3="-1.732753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.939976"
                                 y3="2.095025"
                                 z3="-0.378102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.313935"
                                 y3="-1.053345"
                                 z3="-1.649521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.019352"
                                 y3="0.698324"
                                 z3="-1.543807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.333298"
                                 y3="-2.565759"
                                 z3="-0.348183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.334486"
                                 y3="-1.656514"
                                 z3="1.040462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.319293"
                                 y3="-1.952991"
                                 z3="-0.423177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.776472"
                                 y3="0.097166"
                                 z3="-1.982872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.079446"
                                 y3="1.669221"
                                 z3="-1.482318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.917704"
                                 y3="-1.753837"
                                 z3="1.459941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.146332"
                                 y3="-0.208736"
                                 z3="2.014259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.57912"
                                 y3="1.747545"
                                 z3="0.525585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.613065"
                                 y3="1.374247"
                                 z3="-0.917435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO2/c14-12-10-2-1-9(7-10)11(12)8-13-3-5-15-6-4-13/h9-12,14H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,13,14,15,7,11,4,5,6,8,3,1,2/E:(3,4)(5,6)/rA:36OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s5s6;s4;s5s9;s3s6;s3;s3;s2s12;s2s13;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.065039 0.000000 4.571929 2.859768 0.000000 3.418780 5.768588 3.136867 0.000000 2.489811 7.624623 4.815253 2.276463 0.000000 2.379487 5.221714 2.477329 1.561261 2.460338 0.000000 3.055274 7.144588 4.541157 1.557949 1.554872 2.401793 0.000000 1.438202 6.645097 3.885561 2.432385 1.561211 1.560842 2.417217 0.000000 4.257248 6.444762 3.767753 1.554931 2.434627 2.550270 2.409565 2.929558 0.000000 3.797050 7.651721 4.831643 2.444386 1.553347 3.000791 2.411456 2.498481 1.553235 0.000000 3.440169 4.264573 1.500869 2.613913 3.666856 1.533465 3.820358 2.580337 3.055184 3.726714 0.000000 4.663822 2.449112 1.500916 3.986295 5.537448 3.081619 5.140647 4.432698 4.973654 5.904700 2.474796 0.000000 5.836004 2.451415 1.501277 4.351705 5.961729 3.795474 5.838600 5.038283 4.575041 5.684010 2.466736 2.451562 0.000000 6.102560 1.443378 2.466301 4.976455 6.815382 4.405892 6.192229 5.859743 5.947103 7.086025 3.815482 1.535720 2.871489 0.000000 7.019750 1.441953 2.465354 5.267248 7.157269 4.920489 6.770345 6.320504 5.625991 6.908050 3.810313 2.867786 1.537550 2.395850 0.000000 4.237207 5.255396 2.986332 1.096096 3.325950 2.230790 2.272031 3.422054 2.235638 3.427118 3.012229 3.742338 4.186138 4.428491 4.800824 0.000000 2.721876 8.646558 5.850593 3.320724 1.093627 3.433394 2.258894 2.246409 3.422651 2.241885 4.647928 6.477576 7.004470 7.790232 8.224499 4.325126 0.000000 2.305454 5.036764 2.668052 2.194920 3.120162 1.119586 2.736392 2.182838 3.516365 3.969431 2.174745 2.694043 4.131827 3.980381 5.043264 2.512578 3.943278 0.000000 4.077062 7.870889 5.352519 2.237380 2.234486 3.416244 1.095248 3.426057 2.697378 2.696958 4.742748 6.027533 6.579891 6.943383 7.417658 2.689109 2.681201 3.762390 0.000000 2.799591 7.212680 4.792440 2.239687 2.230528 2.659114 1.097608 2.703931 3.421242 3.419766 4.180864 5.070656 6.213383 6.097368 7.055763 2.699911 2.668486 2.533447 1.770780 0.000000 2.059966 6.866637 4.132012 3.222755 2.240154 2.257433 3.396604 1.103980 3.304033 2.700605 2.655467 4.787424 5.029453 6.267382 6.450635 4.220421 2.753452 2.999349 4.323030 3.793040 0.000000 5.218517 6.923673 4.464377 2.201493 3.195653 3.508774 2.863629 3.952801 1.099634 2.209038 4.008818 5.688603 5.171010 6.465125 6.025559 2.495202 4.061705 4.359217 2.732613 3.891617 4.376526 0.000000 4.658556 5.901373 3.301694 2.212954 3.208464 2.736814 3.375225 3.274761 1.100893 2.217696 2.636375 4.683294 3.801558 5.629609 4.937942 2.720908 4.209951 3.776841 3.780420 4.301214 3.365361 1.766283 0.000000 4.013142 7.814749 5.003008 3.222880 2.218708 3.375820 3.380702 2.682147 2.216194 1.098577 3.744034 6.132202 5.656781 7.389745 7.010087 4.217929 2.734294 4.422818 3.779485 4.304722 2.413790 2.953767 2.385660 0.000000 4.643218 8.590919 5.817147 3.197527 2.200380 4.011478 2.856997 3.471258 2.207666 1.100414 4.795928 6.909280 6.638081 8.021072 7.794729 4.055076 2.508860 4.910968 2.721014 3.880416 3.694671 2.360756 2.961774 1.764526 0.000000 3.312717 4.531785 2.189688 3.548760 4.123715 2.176345 4.525533 2.746558 3.975713 4.343551 1.112063 2.684998 2.878878 4.139932 4.265434 4.035394 4.960686 2.579395 5.529142 4.759266 2.533367 4.995809 3.542123 4.164583 5.442839 0.000000 4.045527 4.789845 2.132621 2.793475 3.694701 2.176432 4.049719 2.887207 2.618499 3.299281 1.114341 3.416290 2.571614 4.590408 4.016185 3.287988 4.683546 3.097014 4.835609 4.657552 2.709827 3.539862 1.886683 3.129755 4.322145 1.786225 0.000000 0.972822 8.036488 5.514486 4.073512 2.617866 3.239528 3.397564 2.005571 4.759901 4.005942 4.318228 5.635347 6.749810 7.070382 7.968078 4.957166 2.438832 3.232709 4.287751 3.128624 2.442209 5.672928 5.249716 4.183585 4.700198 4.157305 4.802707 0.000000 4.001738 3.407877 2.129624 3.604260 5.036960 2.702443 4.503402 3.996636 4.851184 5.659133 2.691367 1.112744 3.410647 2.183418 3.862531 3.384171 5.902054 1.963118 5.408317 4.242278 4.559986 5.571137 4.806988 6.022156 6.626184 2.939617 3.749211 4.954116 0.000000 4.745198 2.760928 2.188548 4.746341 5.974771 3.569434 5.811579 4.666959 5.643555 6.394781 2.772090 1.111272 2.765562 2.180301 3.318785 4.682284 6.842149 3.194758 6.780415 5.709194 4.833432 6.467418 5.271699 6.466783 7.454322 2.516892 3.708712 5.686202 1.788850 0.000000 5.972944 2.760989 2.189636 5.078891 6.397852 4.242116 6.478765 5.284438 5.273263 6.179941 2.766531 2.765648 1.111031 3.320841 2.179973 5.068467 7.377621 4.548940 7.309532 6.810047 5.091531 5.987307 4.452398 5.988969 7.188700 2.738410 2.893234 6.862410 3.780908 2.616258 0.000000 6.114350 3.403908 2.131034 4.276905 5.821486 3.979660 5.795250 5.096112 4.122381 5.261069 2.685360 3.410125 1.110299 3.861554 2.178387 4.188794 6.871731 4.567581 6.429712 6.351920 4.999430 4.620347 3.194847 5.163642 6.134659 3.249208 2.313304 6.965566 4.240271 3.781498 1.791021 0.000000 6.569273 1.996049 3.444399 5.852131 7.574019 5.168796 6.937936 6.539360 6.928968 7.989887 4.662483 2.205309 3.828535 1.103630 3.282494 5.321494 8.489531 4.569636 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8.887766 4.875239 4.071387 2.477734 2.612533 3.990032 3.640326 1.814029 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2716160 0.3135466 0.2878965</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.93106 -9.91567 -9.91387 -9.91214 -9.89848 -9.89039 -9.89025 -9.88894 -9.88398 -9.88223 -0.93925 -0.93268 -0.83024 -0.78689 -0.69515 -0.68687 -0.65036 -0.63785 -0.61603 -0.58557 -0.56358 -0.52586 -0.51052 -0.49843 -0.47015 -0.45850 -0.44440 -0.43373 -0.42535 -0.41778 -0.41002 -0.40043 -0.39081 -0.37181 -0.36056 -0.35542 -0.34185 -0.33025 -0.32510 -0.31847 -0.31259 -0.30508 -0.30113 -0.29530 -0.29020 -0.28231 -0.26448 -0.26088 -0.24940 -0.24316 -0.21007 -0.19561 -0.16852</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="134">0.05103 0.06079 0.07894 0.08407 0.09268 0.10108 0.10533 0.10726 0.11534 0.12107 0.12596 0.12924 0.13051 0.13833 0.14435 0.15166 0.15737 0.16094 0.17151 0.17436 0.17806 0.18432 0.18954 0.19107 0.19675 0.20444 0.20714 0.20915 0.21581 0.21777 0.22370 0.23113 0.23757 0.24236 0.25155 0.27137 0.27343 0.28725 0.29481 0.31083 0.31555 0.32169 0.32520 0.33517 0.34066 0.34110 0.35705 0.36199 0.37530 0.37577 0.38745 0.39700 0.40285 0.41673 0.42736 0.43400 0.45175 0.45343 0.45731 0.46058 0.47317 0.47632 0.49017 0.49217 0.50944 0.52532 0.53098 0.53865 0.55662 0.57574 0.62144 0.62631 0.66392 0.69459 0.71363 0.74263 0.77919 0.80343 0.81650 0.84899 0.87681 0.89591 0.90657 0.91121 0.93241 0.93984 0.95380 0.96423 0.98513 0.99851 1.01376 1.03538 1.04556 1.05482 1.07281 1.08147 1.09066 1.09582 1.10983 1.13349 1.14972 1.16913 1.17275 1.18761 1.19593 1.21277 1.23467 1.23932 1.26595 1.28980 1.31963 1.34824 1.41543 1.46736 1.48647 1.51847 1.59228 1.72813 1.79428 22.45227 22.49276 22.55919 22.57340 22.60167 22.61041 22.63906 22.65708 22.67225 22.68402 22.69455 22.71593 31.54844 41.54175 41.55983</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-18.74855 -18.74777 -13.99061 -9.93991 -9.93132 -9.93106 -9.91567 -9.91387 -9.91214 -9.89848 -9.89039 -9.89025 -9.88894 -9.88398 -9.88223 -0.93925 -0.93268 -0.83024 -0.78689 -0.69515 -0.68687 -0.65036 -0.63785 -0.61603 -0.58557 -0.56358 -0.52586 -0.51052 -0.49843 -0.47015 -0.45850 -0.44440 -0.43373 -0.42535 -0.41778 -0.41002 -0.40043 -0.39081 -0.37181 -0.36056 -0.35542 -0.34185 -0.33025 -0.32510 -0.31847 -0.31259 -0.30508 -0.30113 -0.29530 -0.29020 -0.28231 -0.26448 -0.26088 -0.24940 -0.24316 -0.21007 -0.19561 -0.16852 0.05103 0.06079 0.07894 0.08407 0.09268 0.10108 0.10533 0.10726 0.11534 0.12107 0.12596 0.12924 0.13051 0.13833 0.14435 0.15166 0.15737 0.16094 0.17151 0.17436 0.17806 0.18432 0.18954 0.19107 0.19675 0.20444 0.20714 0.20915 0.21581 0.21777 0.22370 0.23113 0.23757 0.24236 0.25155 0.27137 0.27343 0.28725 0.29481 0.31083 0.31555 0.32169 0.32520 0.33517 0.34066 0.34110 0.35705 0.36199 0.37530 0.37577 0.38745 0.39700 0.40285 0.41673 0.42736 0.43400 0.45175 0.45343 0.45731 0.46058 0.47317 0.47632 0.49017 0.49217 0.50944 0.52532 0.53098 0.53865 0.55662 0.57574 0.62144 0.62631 0.66392 0.69459 0.71363 0.74263 0.77919 0.80343 0.81650 0.84899 0.87681 0.89591 0.90657 0.91121 0.93241 0.93984 0.95380 0.96423 0.98513 0.99851 1.01376 1.03538 1.04556 1.05482 1.07281 1.08147 1.09066 1.09582 1.10983 1.13349 1.14972 1.16913 1.17275 1.18761 1.19593 1.21277 1.23467 1.23932 1.26595 1.28980 1.31963 1.34824 1.41543 1.46736 1.48647 1.51847 1.59228 1.72813 1.79428 22.45227 22.49276 22.55919 22.57340 22.60167 22.61041 22.63906 22.65708 22.67225 22.68402 22.69455 22.71593 31.54844 41.54175 41.55983</array>
                     <matrix cols="192"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.224802"
                                 y3="-0.319076"
                                 z3="-0.954614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.071579"
                                 y3="-1.04824"
                                 z3="0.532907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.506225"
                                 y3="0.553448"
                                 z3="-1.245004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.336355"
                                 y3="-0.560444"
                                 z3="1.257515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.762518"
                                 y3="1.026777"
                                 z3="-0.496564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.564907"
                                 y3="0.719597"
                                 z3="1.808698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.349461"
                                 y3="-0.209661"
                                 z3="-0.123547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.716549"
                                 y3="-1.483728"
                                 z3="0.621928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.244072"
                                 y3="0.867893"
                                 z3="2.093217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.750052"
                                 y3="-0.860305"
                                 z3="1.938849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.249924"
                                 y3="-0.693922"
                                 z3="-1.789152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.772447"
                                 y3="2.720396"
                                 z3="0.9215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.816532"
                                 y3="2.167536"
                                 z3="-0.469355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.874752"
                                 y3="1.552233"
                                 z3="-1.620505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.780216"
                                 y3="2.226969"
                                 z3="-0.243536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.353622"
                                 y3="-1.227222"
                                 z3="-1.600256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.040413"
                                 y3="0.515361"
                                 z3="-1.633176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.460866"
                                 y3="-2.528626"
                                 z3="-0.887122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.333799"
                                 y3="-1.37967"
                                 z3="1.285576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.328617"
                                 y3="-1.931426"
                                 z3="-0.106247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.798263"
                                 y3="-0.239333"
                                 z3="-1.980357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.074188"
                                 y3="1.401099"
                                 z3="-1.811163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.827448"
                                 y3="-1.385257"
                                 z3="1.800069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.064148"
                                 y3="0.248253"
                                 z3="1.97011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.499543"
                                 y3="1.880336"
                                 z3="0.165341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.555875"
                                 y3="1.33112"
                                 z3="-1.199402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO2/c14-12-10-2-1-9(7-10)11(12)8-13-3-5-15-6-4-13/h9-12,14H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,13,14,15,7,11,4,5,6,8,3,1,2/E:(3,4)(5,6)/rA:36OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s5s6;s4;s5s9;s3s6;s3;s3;s2s12;s2s13;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.335728 0.000000 4.727364 2.912664 0.000000 3.481740 5.730966 3.126880 0.000000 2.534069 7.644618 4.794283 2.280787 0.000000 2.445400 5.312537 2.528007 1.564028 2.449458 0.000000 3.094243 7.171372 4.566764 1.557700 1.555932 2.401565 0.000000 1.477476 6.760878 3.921299 2.449702 1.556705 1.563869 2.411633 0.000000 4.350511 6.281351 3.651018 1.556668 2.455890 2.561687 2.407531 2.984526 0.000000 3.851523 7.532785 4.708580 2.450194 1.560640 2.977873 2.424020 2.508577 1.573959 0.000000 3.490062 4.315453 1.484448 2.646862 3.667151 1.539402 3.838004 2.592351 3.106036 3.717156 0.000000 4.935962 2.487400 1.486063 3.779946 5.509316 3.086264 5.031125 4.535670 4.729197 5.759861 2.480924 0.000000 5.905593 2.482495 1.486225 4.430070 5.949385 3.838857 5.906840 5.038898 4.582771 5.612316 2.459779 2.432137 0.000000 6.418295 1.472518 2.477170 4.787892 6.778831 4.447059 6.111566 5.965742 5.629207 6.878562 3.825380 1.537094 2.862250 0.000000 7.182262 1.472633 2.478803 5.308041 7.135076 4.992178 6.839991 6.351719 5.505287 6.754443 3.812684 2.867888 1.537035 2.403681 0.000000 4.290744 5.192838 3.006420 1.101094 3.334688 2.238949 2.275594 3.437515 2.237363 3.444500 3.055876 3.421103 4.334115 4.142722 4.912759 0.000000 2.752993 8.705279 5.850569 3.339540 1.103988 3.436664 2.280822 2.239050 3.447066 2.248391 4.650433 6.508755 6.988592 7.816786 8.214142 4.349706 0.000000 2.317858 5.265817 2.838698 2.178554 3.081089 1.107244 2.711804 2.138600 3.508082 3.929631 2.174407 2.823337 4.245209 4.205051 5.255065 2.507202 3.921355 0.000000 4.120697 7.850896 5.360279 2.238385 2.236232 3.421648 1.104841 3.426858 2.673046 2.706428 4.767731 5.861934 6.656463 6.785319 7.471580 2.698308 2.701305 3.752757 0.000000 2.798643 7.323052 4.874396 2.238720 2.226380 2.653690 1.104280 2.672575 3.423725 3.431334 4.185071 5.025944 6.305875 6.131760 7.204574 2.699609 2.689781 2.501614 1.804038 0.000000 2.125585 6.947583 4.104733 3.214070 2.211991 2.241254 3.376454 1.112196 3.322601 2.656732 2.638415 4.918627 4.947017 6.364472 6.386004 4.216853 2.723381 2.964513 4.301208 3.765077 0.000000 5.277814 6.747754 4.383759 2.194797 3.178136 3.520263 2.813263 3.983560 1.105213 2.224207 4.092334 5.397236 5.262740 6.080845 5.959453 2.499694 4.039599 4.345035 2.640146 3.848653 4.385566 0.000000 4.817582 5.674882 3.136744 2.225957 3.268288 2.792613 3.392483 3.396569 1.103036 2.251457 2.739177 4.436995 3.774602 5.260268 4.719086 2.710972 4.272264 3.812168 3.761489 4.325016 3.461852 1.775924 0.000000 4.043327 7.643872 4.808628 3.212184 2.223456 3.316788 3.386632 2.670472 2.245367 1.106818 3.681365 5.988809 5.485753 7.164095 6.752237 4.217595 2.742247 4.347805 3.794265 4.301731 2.337534 3.006904 2.437215 0.000000 4.691488 8.458433 5.703737 3.225319 2.208327 4.004223 2.891759 3.477624 2.227514 1.104636 4.798766 6.750805 6.582017 7.788993 7.641814 4.101470 2.505115 4.889208 2.755894 3.918584 3.641748 2.373167 2.972869 1.780780 0.000000 3.347065 4.573249 2.164254 3.580731 4.192870 2.171943 4.546390 2.817434 4.109950 4.450900 1.121685 2.744776 2.816148 4.184273 4.233110 4.031720 5.033397 2.479750 5.565487 4.721513 2.664309 5.144231 3.764649 4.260068 5.555244 0.000000 3.989156 4.828844 2.097123 2.930635 3.664063 2.177397 4.111262 2.812150 2.795427 3.295994 1.107731 3.405477 2.576332 4.573402 4.001964 3.487592 4.623043 3.088529 4.926836 4.689772 2.523615 3.793216 2.164838 3.018070 4.341294 1.786881 0.000000 0.991287 8.271770 5.619551 4.227883 2.766278 3.317483 3.613184 2.027278 4.900006 4.098603 4.297769 5.900506 6.725580 7.394283 8.060441 5.119080 2.598123 3.301563 4.523910 3.357777 2.376169 5.802940 5.405643 4.187456 4.809560 4.092985 4.639176 0.000000 4.397711 3.428643 2.128022 3.299038 5.021385 2.717945 4.340987 4.160595 4.532001 5.499100 2.715361 1.104841 3.393429 2.163827 3.855605 2.878483 5.971096 2.157588 5.163403 4.168255 4.771506 5.156729 4.504040 5.895190 6.441986 3.051559 3.741485 5.387906 0.000000 4.953283 2.779464 2.160662 4.556185 5.973816 3.535928 5.682325 4.774139 5.503839 6.342243 2.783062 1.120092 2.739145 2.180590 3.310497 4.366625 6.896484 3.162864 6.612767 5.578763 5.032556 6.286051 5.179315 6.442353 7.391139 2.574601 3.732369 5.872353 1.797572 0.000000 5.978439 2.765701 2.164011 5.143883 6.412924 4.251008 6.518903 5.289538 5.378379 6.209743 2.771499 2.738411 1.120059 3.297949 2.175883 5.156297 7.385024 4.546901 7.370872 6.821259 5.072218 6.170264 4.598140 5.960059 7.237098 2.663958 2.957732 6.753719 3.756506 2.568275 0.000000 6.118963 3.431733 2.121324 4.479648 5.814568 4.042692 5.946350 5.052761 4.250135 5.212090 2.667003 3.390270 1.107115 3.854543 2.172267 4.531298 6.834169 4.693653 6.619092 6.515353 4.804949 4.899448 3.277825 4.954917 6.116663 3.148476 2.299510 6.850796 4.227368 3.751959 1.801091 0.000000 6.870942 2.061190 3.441397 5.554088 7.490890 5.147604 6.742272 6.627101 6.552327 7.752028 4.658764 2.191428 3.844045 1.102658 3.331164 4.870653 8.481990 4.695277 7.427585 6.599874 7.091890 6.999078 6.272095 8.077665 8.666087 4.863605 5.509979 7.851612 2.546178 2.485726 4.082154 4.886584 0.000000 6.667978 2.121967 2.750597 4.488477 6.657856 4.525018 5.821793 6.088180 5.268269 6.653928 4.115550 2.175233 3.277405 1.111701 2.679236 3.663093 7.717168 4.371616 6.339774 5.919020 6.577165 5.532063 4.969337 7.061403 7.460621 4.719268 4.763750 7.645301 2.472413 3.098913 3.989314 4.075181 1.811048 0.000000 7.423531 2.122891 2.749606 5.051690 7.027363 5.073457 6.600036 6.474455 5.128903 6.518848 4.100687 3.278832 2.176324 2.678970 1.111681 4.535161 8.127632 5.413025 7.086472 7.050807 6.595697 5.391786 4.371936 6.627861 7.299468 4.761414 4.198703 8.306258 4.070996 3.996793 3.096580 2.483520 3.666600 2.471934 0.000000 8.061481 2.062402 3.443715 6.310767 8.036696 5.941386 7.847924 7.214719 6.369112 7.562618 4.641256 3.851490 2.192697 3.331919 1.102733 5.970346 9.101454 6.248125 8.479097 8.247880 7.125131 6.817328 5.485920 7.445833 8.438403 4.936064 4.688228 8.902993 4.889302 4.098765 2.483025 2.556935 4.111708 3.666560 1.811076 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2473937 0.3094263 0.2908041</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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8778 NPrTT= 43743 LenC2= 8193 LenP2D= 27292.</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= 192 RedAO= T EigKep= 1.48D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 189 189 189 189 189 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-673.852854310233</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.916851926236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063997616003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.126562921309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209710995072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.128495847745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001932926437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132887939466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004392091721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132977333882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089394416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132989965517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012631635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132964211536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025753981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132964507964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132964544470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132964626266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132964628741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132964628925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132964628933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.132964628937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-674.132964629</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.710929545242e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.754413576829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.317826264006e+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=175378606.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131518 IEndB=      131518 NGot=   939524096 MDV=   767739923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739923 LenY=   767702618</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=  18528 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">1.12209119e+00 3.92258085e-01 -3.37460839e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 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">-0.008743016 -0.022097051 0.010685879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017871169 -0.007007268 -0.003489328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788272 -0.006552306 -0.017210155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000976777 -0.001142895 0.003477424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007931409 0.003772570 -0.001069348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050511 0.005644657 -0.004426068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003235529 -0.000649394 -0.003365314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001685804 0.003078855 0.008744881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006289206 0.002502642 0.002264089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006534037 -0.000553199 -0.000814018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001899456 0.006338130 0.009011740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007226040 0.005706033 0.011644597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003478639 0.008607522 0.009042927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001304502 -0.010055000 0.000935700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004345721 0.003125376 -0.009587013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002225499 0.000875416 0.001675761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006337849 -0.003053896 -0.002613486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006953696 0.005231426 -0.006752639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003460723 0.006081315 0.001171818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001957688 -0.004953908 0.000509395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000620900 0.008006522 -0.004635006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000416915 0.002171799 0.002594159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000774728 0.002576449 -0.000159933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190137 -0.001730405 -0.005024613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002304645 0.001612448 0.001332728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003096182 -0.003368326 -0.001431807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003666614 -0.004585707 0.001982888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014929312 -0.004594059 -0.004379379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005032258 0.001381376 -0.001772565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001466951 0.000012774 -0.004667537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904764 -0.004260045 -0.001568402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000398837 -0.001532465 0.001206671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005826389 -0.002201658 0.004113545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005234364 0.000291555 0.004209233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004196378 0.005199129 0.000366950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003750487 0.006121589 -0.002003774</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022097051</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005694885</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142248445555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142260291998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011846443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142260107326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000184672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142260396320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142260398788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142260399962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142260400038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142260400023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-674.142260400</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.707504498664e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.746052726891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.313823359386e+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=175378606.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131518 IEndB=      131518 NGot=   939524096 MDV=   767739923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739923 LenY=   767702618</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.754721 -18.753283 -13.989421 -9.943802 -9.934645 -9.934174 -9.918051 -9.915805 -9.915722 -9.898741 -9.894085 -9.892904 -9.891666 -9.885558 -9.883533 -0.926687 -0.920691 -0.835885 -0.786234 -0.694170 -0.687261 -0.650129 -0.639317 -0.617522 -0.581938 -0.565960 -0.525960 -0.505333 -0.496304 -0.469440 -0.457288 -0.444941 -0.431490 -0.423266 -0.415410 -0.411627 -0.397786 -0.392923 -0.370150 -0.359271 -0.355518 -0.342836 -0.329812 -0.324649 -0.316650 -0.310367 -0.306670 -0.300347 -0.298083 -0.290009 -0.280120 -0.267335 -0.262031 -0.256122 -0.250839 -0.212421 -0.197834 -0.165319 0.043892 0.055843 0.075309 0.084649 0.092815 0.100360 0.101956 0.104968 0.112060 0.120733 0.123406 0.125932 0.129546 0.141086 0.144743 0.145582 0.155536 0.158235 0.166580 0.170938 0.177197 0.179106 0.183527 0.186783 0.193625 0.196749 0.204414 0.208573 0.211144 0.213536 0.215579 0.222997 0.233659 0.239333 0.251675 0.265330 0.270846 0.281985 0.296430 0.308236 0.312915 0.317045 0.328029 0.329752 0.332209 0.341522 0.351421 0.362593 0.371953 0.376282 0.382995 0.396826 0.402067 0.418585 0.424192 0.430809 0.447952 0.449335 0.452056 0.457874 0.472232 0.474707 0.480972 0.491678 0.510843 0.523395 0.528684 0.538795 0.559475 0.570269 0.609718 0.640169 0.667821 0.685365 0.706038 0.751551 0.775083 0.803060 0.809125 0.856452 0.874670 0.887802 0.909064 0.912924 0.925948 0.936367 0.955396 0.957611 0.973712 0.996186 1.006873 1.033858 1.046338 1.050168 1.064858 1.076026 1.088447 1.097986 1.101130 1.125897 1.136158 1.159807 1.164303 1.187317 1.196318 1.206611 1.213983 1.235031 1.253083 1.262574 1.298203 1.328903 1.409460 1.457168 1.497943 1.517249 1.606922 1.714984 1.775825 22.452283 22.493695 22.559378 22.573734 22.598106 22.608876 22.638109 22.655685 22.667717 22.681254 22.688683 22.710603 31.551150 41.528946 41.551432</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">29.118059 29.118331 22.049236 15.959794 15.958421 15.958448 15.957385 15.957175 15.957624 15.957913 15.956590 15.958418 15.958334 15.957985 15.956908 2.392088 2.512385 1.810048 1.351437 1.491338 1.480448 1.518888 1.464179 1.552202 1.533074 1.618147 1.434590 1.337648 1.369709 1.278047 1.244678 1.071020 1.230864 1.213316 1.278432 1.072627 1.271219 1.271072 1.177350 1.378356 1.273745 1.262384 1.426611 1.333312 1.464071 1.172508 1.309500 1.271765 1.340235 1.398410 1.348859 1.584244 1.327772 1.660491 2.000411 2.166019 2.229800 1.671309 1.441118 1.920273 1.173648 1.212681 1.256818 1.292605 1.303880 1.185512 1.373077 1.257170 1.259440 1.310914 1.289531 1.149789 1.500346 1.334665 1.430328 1.516652 1.360652 1.420121 1.443314 1.293445 1.475446 1.367925 1.471517 1.368765 1.515622 1.323280 1.454506 1.292038 1.424743 1.338290 1.532311 1.613415 1.453470 1.640534 1.566884 1.489566 1.397599 1.647138 1.459353 1.627140 1.773494 1.632878 1.777585 1.884583 1.584056 1.840700 1.513357 1.963047 1.871543 1.904316 1.686858 1.861267 2.303657 2.216348 2.507119 2.707931 2.532478 2.358763 2.236311 2.142408 2.024351 1.928652 1.849321 1.900765 1.863293 2.019466 1.862329 2.085978 1.969203 1.733354 1.878504 1.814091 2.348937 2.320349 2.606153 2.588987 2.750738 2.692118 2.941063 2.778901 2.884563 2.853088 2.955595 3.008400 2.864627 2.935119 2.893391 2.888368 2.979656 2.849248 3.063655 2.914698 2.846741 2.959332 2.766383 2.750692 2.701318 2.718525 2.748407 2.714074 2.679251 2.776945 2.732616 2.795476 2.757081 2.768762 2.734732 2.716667 2.748323 2.989149 3.102133 2.945287 2.948087 3.339109 3.614300 5.171430 5.011536 57.413150 57.410395 57.412152 57.407204 57.412577 57.384206 57.413516 57.390108 57.400816 57.368570 57.376437 57.383363 80.072036 105.847388 105.845692</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.707504498664D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2098S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T01:36:57.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N 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="36">-0.453726 -0.235548 -0.099914 -0.149671 -0.218993 -0.062411 -0.516693 -0.168006 -0.485339 -0.474840 -0.464751 -0.326288 -0.345438 -0.334954 -0.325387 0.255431 0.242253 0.263377 0.228161 0.239714 0.206427 0.230056 0.204263 0.209784 0.228390 0.208221 0.200676 0.328475 0.207723 0.197724 0.194970 0.206054 0.212653 0.193510 0.193620 0.210479</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.93417 -9.91805 -9.91580 -9.91572 -9.89874 -9.89409 -9.89290 -9.89167 -9.88556 -9.88353 -0.92669 -0.92069 -0.83589 -0.78623 -0.69417 -0.68726 -0.65013 -0.63932 -0.61752 -0.58194 -0.56596 -0.52596 -0.50533 -0.49630 -0.46944 -0.45729 -0.44494 -0.43149 -0.42327 -0.41541 -0.41163 -0.39779 -0.39292 -0.37015 -0.35927 -0.35552 -0.34284 -0.32981 -0.32465 -0.31665 -0.31037 -0.30667 -0.30035 -0.29808 -0.29001 -0.28012 -0.26734 -0.26203 -0.25612 -0.25084 -0.21242 -0.19783 -0.16532</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">0.04389 0.05584 0.07531 0.08465 0.09281 0.10036 0.10196 0.10497 0.11206 0.12073 0.12341 0.12593 0.12955 0.14109 0.14474 0.14558 0.15554 0.15823 0.16658 0.17094 0.17720 0.17911 0.18353 0.18678 0.19362 0.19675 0.20441 0.20857 0.21114 0.21354 0.21558 0.22300 0.23366 0.23933 0.25168 0.26533 0.27085 0.28199 0.29643 0.30824 0.31291 0.31704 0.32803 0.32975 0.33221 0.34152 0.35142 0.36259 0.37195 0.37628 0.38300 0.39683 0.40207 0.41859 0.42419 0.43081 0.44795 0.44934 0.45206 0.45787 0.47223 0.47471 0.48097 0.49168 0.51084 0.52339 0.52868 0.53880 0.55948 0.57027 0.60972 0.64017 0.66782 0.68537 0.70604 0.75155 0.77508 0.80306 0.80913 0.85645 0.87467 0.88780 0.90906 0.91292 0.92595 0.93637 0.95540 0.95761 0.97371 0.99619 1.00687 1.03386 1.04634 1.05017 1.06486 1.07603 1.08845 1.09799 1.10113 1.12590 1.13616 1.15981 1.16430 1.18732 1.19632 1.20661 1.21398 1.23503 1.25308 1.26257 1.29820 1.32890 1.40946 1.45717 1.49794 1.51725 1.60692 1.71498 1.77583 22.45228 22.49369 22.55938 22.57373 22.59811 22.60888 22.63811 22.65569 22.66772 22.68125 22.68868 22.71060 31.55115 41.52895 41.55143</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                               size="192">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13238 0.85940 0.94741 0.91743 1.11271 1.03614 1.28120 0.34555 0.34124 0.48395 1.13243 0.85935 0.95007 0.90123 1.12799 1.14221 1.13041 0.37361 0.32160 0.30726 1.15942 0.83085 0.83091 0.76301 0.90820 1.07666 1.01933 0.07469 0.23351 0.18969 1.17438 0.81409 0.72481 0.58388 0.87413 0.84709 0.87649 0.09427 -0.00899 0.17006 1.17439 0.81408 0.72681 0.57236 0.89653 0.85677 0.84709 0.20886 0.08273 0.00977 1.17432 0.81399 0.72353 0.59089 0.85244 0.90544 0.86473 0.00987 0.10167 0.03953 1.17432 0.81416 0.72304 0.64882 0.85403 0.92345 0.87247 0.10657 0.27096 0.12034 1.17450 0.81398 0.73776 0.61040 0.88525 0.71052 0.92563 0.08604 0.02660 0.19360 1.17431 0.81422 0.72242 0.63967 0.87134 0.88688 0.89047 0.14068 0.15567 0.18285 1.17433 0.81424 0.72242 0.63119 0.87522 0.86527 0.90386 0.15725 0.12547 0.20517 1.17434 0.81411 0.72966 0.67774 0.81781 0.93180 0.87969 0.06166 0.23653 0.14793 1.17431 0.81420 0.73280 0.61223 0.89745 0.84766 0.89561 0.08866 0.12966 0.14460 1.17433 0.81418 0.73387 0.60564 0.85444 0.92180 0.85892 0.06648 0.17823 0.12667 1.17441 0.81414 0.74366 0.61935 0.82157 0.93073 0.83408 0.09711 0.17529 0.11946 1.17441 0.81414 0.74375 0.61648 0.89761 0.81191 0.87648 0.13747 0.11380 0.13547 0.51842 0.23972 0.51807 0.24440 0.51448 0.21979 0.51507 0.26074 0.51344 0.24766 0.51937 0.28615 0.51614 0.26341 0.51711 0.26161 0.51538 0.27908 0.51568 0.25849 0.51077 0.28433 0.51713 0.27872 0.49008 0.18057 0.51550 0.26982 0.50916 0.29634 0.50932 0.30093 0.51411 0.28048 0.51588 0.26999 0.51211 0.29810 0.51210 0.29683 0.51599 0.27200</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N 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="36">-0.457401 -0.246162 -0.086273 -0.150195 -0.189385 -0.076425 -0.508171 -0.164276 -0.478511 -0.474417 -0.471257 -0.337174 -0.334560 -0.329795 -0.321520 0.241856 0.237536 0.265737 0.224187 0.238897 0.194479 0.220447 0.221274 0.205540 0.225832 0.204898 0.204150 0.329353 0.214684 0.194492 0.189753 0.205405 0.214134 0.189794 0.191066 0.212009</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.06897787e+00 4.28043926e-01 -4.47123191e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7171 1.0880 -1.1365</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1397</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9501 -93.4746 -87.4335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8201 -1.6651 -0.7847</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9973 -0.5219 5.5193 -1.8201 -1.6651 -0.7847</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.0329 2.9455 0.4561 -6.9613 -3.4483 -21.4127 -6.4815 -4.0271 -0.9998 17.1534</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4231.7814 -803.6612 -543.7557 -131.7285 -0.1164 -1.0458 19.1502 -20.1232 5.9017 -711.3990 -701.6022 -207.4930 11.7861 -17.4328 -5.0005</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-674.1422604</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.577E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.825E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.7154006,-0.3880306,4.1034312,-1.3532366,-1.2379851,-0.5834</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H21N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0689779 0.4280439 -0.4471232</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.59823744"
                        y3="-2.30843204"
                        z3="-0.45118951">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022702 -0.000009292 0.000032226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015014 -0.000001763 0.000011324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009237 0.000027157 0.000015169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004821 0.000013367 0.000013005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010046 0.000015094 -0.000012946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022321 0.000057394 -0.000060134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000027845 -0.000008609 -0.000009298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004078 -0.000054139 0.000054581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000037125 -0.000001521 -0.000017066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010867 0.000005983 -0.000008816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000040784 -0.000059892 0.000009651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000608 -0.000027551 0.000024262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011907 0.000002342 -0.000017829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004040 0.000011896 -0.000007008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015289 -0.000028100 -0.000006485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013156 0.000005353 -0.000011119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006037 0.000000732 -0.000003239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010880 0.000013712 0.000028387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009481 0.000018104 -0.000019046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007086 0.000008850 -0.000001807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009917 0.000006533 -0.000001009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003984 0.000000303 -0.000017180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009870 0.000000051 -0.000028179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004807 -0.000010207 -0.000007184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004364 0.000007472 -0.000015490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004204 -0.000006152 0.000008501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015232 -0.000004553 0.000008922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006560 -0.000003879 -0.000003874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001929 0.000014543 0.000012260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005445 0.000003184 0.000002643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000993 -0.000015694 0.000014650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006751 -0.000013648 -0.000002821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012981 0.000010816 0.000019869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005369 0.000018594 0.000014615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000010019 0.000002794 -0.000012299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002228 0.000000730 -0.000007238</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.34395265"
                        y3="-0.06228621"
                        z3="0.30625658"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.49310591"
                        y3="0.05362831"
                        z3="-0.27927423"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3077673"
                        y3="0.57712007"
                        z3="1.00853196"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.29301267"
                        y3="0.08669191"
                        z3="-0.00155315"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.93581209"
                        y3="-0.57878326"
                        z3="0.02277295"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.73310645"
                        y3="0.12949233"
                        z3="1.44951458"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.29187858"
                        y3="-0.88361808"
                        z3="-0.69405661"/>
                  <atom elementType="C"
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                        x3="1.62908218"
                        y3="1.87951022"
                        z3="0.21875263"/>
                  <atom elementType="C"
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                        x3="2.97354998"
                        y3="1.52417092"
                        z3="-0.51846231"/>
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                        x3="-0.22480247"
                        y3="-0.31907568"
                        z3="-0.9546143"/>
                  <atom elementType="C"
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                        x3="-2.07157887"
                        y3="-1.04823965"
                        z3="0.53290749"/>
                  <atom elementType="C"
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                        x3="-2.50622457"
                        y3="0.55344811"
                        z3="-1.2450042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.33635458"
                        y3="-0.56044441"
                        z3="1.25751499"/>
                  <atom elementType="C"
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                        x3="-3.76251817"
                        y3="1.02677744"
                        z3="-0.49656419"/>
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                        y3="0.719597"
                        z3="1.80869819"/>
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                        z3="-0.1235472"/>
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                        y3="-0.86030485"
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                        y3="-0.69392198"
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                        y3="1.55223313"
                        z3="-1.62050513"/>
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                        x3="3.78021641"
                        y3="2.22696881"
                        z3="-0.24353646"/>
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                        y3="-1.22722203"
                        z3="-1.60025559"/>
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                        y3="0.51536097"
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                        id="a36"
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                        y3="1.33112006"
                        z3="-1.19940216"/>
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                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
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                  <bond atomRefs2="a11 a26" order="S"/>
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                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO2/c14-12-10-2-1-9(7-10)11(12)8-13-3-5-15-6-4-13/h9-12,14H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,13,14,15,7,11,4,5,6,8,3,1,2/E:(3,4)(5,6)/rA:36OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s5s6;s4;s5s9;s3s6;s3;s3;s2s12;s2s13;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;/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">000258552</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H21NO2)]</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="2.59824"
                        y3="-2.30843"
                        z3="-0.45119"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.34395"
                        y3="-0.06229"
                        z3="0.30626"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.49311"
                        y3="0.05363"
                        z3="-0.27927"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.30777"
                        y3="0.57712"
                        z3="1.00853"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.29301"
                        y3="0.08669"
                        z3="-0.00155"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.93581"
                        y3="-0.57878"
                        z3="0.02277"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.73311"
                        y3="0.12949"
                        z3="1.44952"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.29188"
                        y3="-0.88362"
                        z3="-0.69406"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.62908"
                        y3="1.87951"
                        z3="0.21875"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.97355"
                        y3="1.52417"
                        z3="-0.51846"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2248"
                        y3="-0.31908"
                        z3="-0.95461"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.07158"
                        y3="-1.04824"
                        z3="0.53291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50623"
                        y3="0.55345"
                        z3="-1.2450"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.33636"
                        y3="-0.56044"
                        z3="1.25752"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.76252"
                        y3="1.02678"
                        z3="-0.49656"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.56491"
                        y3="0.7196"
                        z3="1.8087"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.34946"
                        y3="-0.20966"
                        z3="-0.12355"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.71655"
                        y3="-1.48373"
                        z3="0.62193"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.24407"
                        y3="0.86789"
                        z3="2.09322"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.75005"
                        y3="-0.86031"
                        z3="1.93885"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.24992"
                        y3="-0.69392"
                        z3="-1.78915"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.77245"
                        y3="2.7204"
                        z3="0.9215"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.81653"
                        y3="2.16754"
                        z3="-0.46936"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.87475"
                        y3="1.55223"
                        z3="-1.62051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.78022"
                        y3="2.22697"
                        z3="-0.24354"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.35362"
                        y3="-1.22722"
                        z3="-1.60026"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.04041"
                        y3="0.51536"
                        z3="-1.63318"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.46087"
                        y3="-2.52863"
                        z3="-0.88712"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.3338"
                        y3="-1.37967"
                        z3="1.28558"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.32862"
                        y3="-1.93143"
                        z3="-0.10625"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.79826"
                        y3="-0.23933"
                        z3="-1.98036"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.07419"
                        y3="1.4011"
                        z3="-1.81116"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.82745"
                        y3="-1.38526"
                        z3="1.80007"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.06415"
                        y3="0.24825"
                        z3="1.97011"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.49954"
                        y3="1.88034"
                        z3="0.16534"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.55588"
                        y3="1.33112"
                        z3="-1.1994"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C12H21NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H21NO2/c14-12-10-2-1-9(7-10)11(12)8-13-3-5-15-6-4-13/h9-12,14H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,13,14,15,7,11,4,5,6,8,3,1,2/E:(3,4)(5,6)/rA:36OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s5s6;s4;s5s9;s3s6;s3;s3;s2s12;s2s13;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;/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-5093.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=000258552-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">000258552</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 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="36">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 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="36">0 0 2 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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000233 0.000069 0.038614 0.014757</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">-4.345300e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1087.3366519693</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.598237"
                                 y3="-2.308432"
                                 z3="-0.45119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.343953"
                                 y3="-0.062286"
                                 z3="0.306257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.493106"
                                 y3="0.053628"
                                 z3="-0.279274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.307767"
                                 y3="0.57712"
                                 z3="1.008532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.293013"
                                 y3="0.086692"
                                 z3="-0.001553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.935812"
                                 y3="-0.578783"
                                 z3="0.022773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.733106"
                                 y3="0.129492"
                                 z3="1.449515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.291879"
                                 y3="-0.883618"
                                 z3="-0.694057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.629082"
                                 y3="1.87951"
                                 z3="0.218753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.97355"
                                 y3="1.524171"
                                 z3="-0.518462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.224802"
                                 y3="-0.319076"
                                 z3="-0.954614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.071579"
                                 y3="-1.04824"
                                 z3="0.532907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.506225"
                                 y3="0.553448"
                                 z3="-1.245004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.336355"
                                 y3="-0.560444"
                                 z3="1.257515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.762518"
                                 y3="1.026777"
                                 z3="-0.496564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.564907"
                                 y3="0.719597"
                                 z3="1.808698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.349461"
                                 y3="-0.209661"
                                 z3="-0.123547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.716549"
                                 y3="-1.483728"
                                 z3="0.621928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.244072"
                                 y3="0.867893"
                                 z3="2.093217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.750052"
                                 y3="-0.860305"
                                 z3="1.938849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.249924"
                                 y3="-0.693922"
                                 z3="-1.789152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.772447"
                                 y3="2.720396"
                                 z3="0.9215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.816532"
                                 y3="2.167536"
                                 z3="-0.469355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.874752"
                                 y3="1.552233"
                                 z3="-1.620505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.780216"
                                 y3="2.226969"
                                 z3="-0.243536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.353622"
                                 y3="-1.227222"
                                 z3="-1.600256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.040413"
                                 y3="0.515361"
                                 z3="-1.633176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.460866"
                                 y3="-2.528626"
                                 z3="-0.887122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.333799"
                                 y3="-1.37967"
                                 z3="1.285576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.328617"
                                 y3="-1.931426"
                                 z3="-0.106247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.798263"
                                 y3="-0.239333"
                                 z3="-1.980357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.074188"
                                 y3="1.401099"
                                 z3="-1.811163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.827448"
                                 y3="-1.385257"
                                 z3="1.800069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.064148"
                                 y3="0.248253"
                                 z3="1.97011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.499543"
                                 y3="1.880336"
                                 z3="0.165341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.555875"
                                 y3="1.33112"
                                 z3="-1.199402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO2/c14-12-10-2-1-9(7-10)11(12)8-13-3-5-15-6-4-13/h9-12,14H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,13,14,15,7,11,4,5,6,8,3,1,2/E:(3,4)(5,6)/rA:36OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s5s6;s4;s5s9;s3s6;s3;s3;s2s12;s2s13;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.335728 0.000000 4.727364 2.912664 0.000000 3.481740 5.730966 3.126880 0.000000 2.534069 7.644618 4.794284 2.280788 0.000000 2.445400 5.312537 2.528007 1.564028 2.449458 0.000000 3.094243 7.171372 4.566764 1.557700 1.555933 2.401564 0.000000 1.477476 6.760879 3.921299 2.449702 1.556706 1.563869 2.411633 0.000000 4.350511 6.281351 3.651018 1.556668 2.455890 2.561686 2.407531 2.984526 0.000000 3.851523 7.532786 4.708580 2.450194 1.560640 2.977873 2.424021 2.508577 1.573959 0.000000 3.490060 4.315454 1.484449 2.646862 3.667151 1.539402 3.838003 2.592350 3.106035 3.717155 0.000000 4.935961 2.487400 1.486063 3.779946 5.509316 3.086264 5.031125 4.535670 4.729197 5.759861 2.480924 0.000000 5.905593 2.482495 1.486225 4.430070 5.949386 3.838857 5.906840 5.038899 4.582771 5.612317 2.459780 2.432137 0.000000 6.418295 1.472517 2.477170 4.787892 6.778832 4.447059 6.111565 5.965743 5.629207 6.878562 3.825380 1.537095 2.862250 0.000000 7.182262 1.472632 2.478803 5.308041 7.135076 4.992178 6.839991 6.351719 5.505287 6.754442 3.812685 2.867888 1.537034 2.403680 0.000000 4.290744 5.192839 3.006420 1.101093 3.334687 2.238948 2.275593 3.437516 2.237363 3.444499 3.055876 3.421103 4.334115 4.142723 4.912759 0.000000 2.752994 8.705280 5.850569 3.339540 1.103988 3.436664 2.280823 2.239050 3.447066 2.248391 4.650433 6.508756 6.988593 7.816786 8.214142 4.349706 0.000000 2.317859 5.265817 2.838698 2.178554 3.081090 1.107244 2.711804 2.138601 3.508082 3.929631 2.174406 2.823337 4.245208 4.205051 5.255064 2.507202 3.921356 0.000000 4.120698 7.850897 5.360280 2.238385 2.236232 3.421648 1.104841 3.426858 2.673046 2.706428 4.767731 5.861935 6.656464 6.785320 7.471580 2.698308 2.701305 3.752757 0.000000 2.798644 7.323052 4.874396 2.238720 2.226380 2.653690 1.104279 2.672576 3.423725 3.431334 4.185070 5.025944 6.305875 6.131760 7.204574 2.699609 2.689781 2.501614 1.804038 0.000000 2.125584 6.947584 4.104733 3.214070 2.211991 2.241254 3.376454 1.112195 3.322601 2.656732 2.638415 4.918627 4.947018 6.364472 6.386004 4.216852 2.723381 2.964513 4.301207 3.765077 0.000000 5.277814 6.747755 4.383759 2.194797 3.178135 3.520263 2.813263 3.983560 1.105213 2.224206 4.092334 5.397236 5.262740 6.080845 5.959454 2.499694 4.039599 4.345034 2.640145 3.848653 4.385566 0.000000 4.817582 5.674882 3.136744 2.225957 3.268288 2.792613 3.392483 3.396569 1.103036 2.251457 2.739177 4.436996 3.774603 5.260269 4.719086 2.710972 4.272264 3.812168 3.761489 4.325016 3.461852 1.775924 0.000000 4.043327 7.643872 4.808628 3.212184 2.223456 3.316788 3.386632 2.670471 2.245367 1.106819 3.681364 5.988809 5.485753 7.164095 6.752237 4.217594 2.742247 4.347805 3.794265 4.301731 2.337534 3.006904 2.437214 0.000000 4.691488 8.458433 5.703737 3.225319 2.208327 4.004223 2.891759 3.477624 2.227513 1.104635 4.798765 6.750805 6.582017 7.788993 7.641814 4.101469 2.505115 4.889208 2.755894 3.918584 3.641748 2.373166 2.972869 1.780780 0.000000 3.347064 4.573249 2.164254 3.580732 4.192871 2.171943 4.546390 2.817434 4.109950 4.450900 1.121685 2.744776 2.816148 4.184273 4.233110 4.031720 5.033397 2.479751 5.565488 4.721513 2.664309 5.144231 3.764649 4.260068 5.555244 0.000000 3.989155 4.828845 2.097124 2.930635 3.664063 2.177397 4.111262 2.812150 2.795427 3.295994 1.107732 3.405477 2.576333 4.573403 4.001964 3.487593 4.623044 3.088529 4.926836 4.689772 2.523615 3.793216 2.164838 3.018069 4.341293 1.786881 0.000000 0.991287 8.271770 5.619551 4.227883 2.766278 3.317483 3.613184 2.027278 4.900006 4.098603 4.297769 5.900506 6.725581 7.394283 8.060441 5.119080 2.598124 3.301563 4.523910 3.357777 2.376169 5.802939 5.405642 4.187456 4.809560 4.092986 4.639176 0.000000 4.397711 3.428643 2.128022 3.299038 5.021385 2.717945 4.340986 4.160596 4.532001 5.499100 2.715361 1.104842 3.393429 2.163827 3.855605 2.878483 5.971096 2.157587 5.163403 4.168254 4.771506 5.156729 4.504040 5.895190 6.441986 3.051559 3.741486 5.387906 0.000000 4.953283 2.779465 2.160661 4.556185 5.973817 3.535928 5.682325 4.774139 5.503839 6.342243 2.783062 1.120091 2.739144 2.180590 3.310496 4.366626 6.896485 3.162864 6.612767 5.578763 5.032556 6.286051 5.179315 6.442353 7.391139 2.574601 3.732369 5.872353 1.797573 0.000000 5.978439 2.765702 2.164011 5.143883 6.412925 4.251008 6.518903 5.289538 5.378379 6.209743 2.771499 2.738411 1.120059 3.297949 2.175882 5.156297 7.385024 4.546901 7.370873 6.821260 5.072219 6.170264 4.598140 5.960059 7.237097 2.663958 2.957732 6.753719 3.756507 2.568275 0.000000 6.118963 3.431734 2.121325 4.479647 5.814568 4.042691 5.946350 5.052761 4.250135 5.212090 2.667003 3.390270 1.107115 3.854543 2.172267 4.531298 6.834169 4.693652 6.619092 6.515353 4.804950 4.899448 3.277825 4.954917 6.116663 3.148476 2.299511 6.850797 4.227369 3.751959 1.801091 0.000000 6.870942 2.061190 3.441397 5.554087 7.490891 5.147604 6.742271 6.627101 6.552327 7.752028 4.658764 2.191428 3.844044 1.102658 3.331163 4.870654 8.481991 4.695277 7.427585 6.599874 7.091890 6.999078 6.272095 8.077664 8.666086 4.863605 5.509979 7.851612 2.546177 2.485726 4.082154 4.886583 0.000000 6.667978 2.121967 2.750596 4.488477 6.657856 4.525018 5.821793 6.088181 5.268269 6.653928 4.115551 2.175233 3.277404 1.111701 2.679235 3.663094 7.717168 4.371616 6.339775 5.919020 6.577165 5.532063 4.969337 7.061403 7.460621 4.719268 4.763750 7.645302 2.472413 3.098913 3.989314 4.075181 1.811048 0.000000 7.423531 2.122891 2.749606 5.051690 7.027363 5.073457 6.600036 6.474456 5.128903 6.518848 4.100688 3.278833 2.176324 2.678970 1.111682 4.535162 8.127632 5.413024 7.086472 7.050807 6.595697 5.391786 4.371936 6.627860 7.299468 4.761415 4.198703 8.306258 4.070997 3.996793 3.096580 2.483520 3.666600 2.471933 0.000000 8.061481 2.062402 3.443715 6.310767 8.036696 5.941386 7.847924 7.214719 6.369112 7.562618 4.641256 3.851490 2.192697 3.331919 1.102734 5.970346 9.101455 6.248125 8.479097 8.247880 7.125132 6.817329 5.485920 7.445833 8.438403 4.936064 4.688228 8.902994 4.889302 4.098765 2.483025 2.556935 4.111707 3.666559 1.811077 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H21NO2</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="-2.651136"
                                 y3="2.243096"
                                 z3="-0.537543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.325111"
                                 y3="0.135767"
                                 z3="0.301527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.475867"
                                 y3="-0.047459"
                                 z3="-0.274537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.315615"
                                 y3="-0.559941"
                                 z3="1.037854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.308956"
                                 y3="-0.14175"
                                 z3="0.011355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.962149"
                                 y3="0.55989"
                                 z3="0.004789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.747236"
                                 y3="-0.11623"
                                 z3="1.462129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.323309"
                                 y3="0.814305"
                                 z3="-0.721988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.617715"
                                 y3="-1.89849"
                                 z3="0.302845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.968064"
                                 y3="-1.594283"
                                 z3="-0.446396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.201461"
                                 y3="0.277801"
                                 z3="-0.962783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.03817"
                                 y3="1.09559"
                                 z3="0.490733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.495668"
                                 y3="-0.571189"
                                 z3="-1.220358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.310843"
                                 y3="0.657325"
                                 z3="1.232949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.759659"
                                 y3="-0.994149"
                                 z3="-0.454913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.569994"
                                 y3="-0.658036"
                                 z3="1.842113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.3699"
                                 y3="0.133245"
                                 z3="-0.121183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.756194"
                                 y3="1.491974"
                                 z3="0.565851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.246347"
                                 y3="-0.835164"
                                 z3="2.136441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.778848"
                                 y3="0.892513"
                                 z3="1.910317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.279394"
                                 y3="0.580319"
                                 z3="-1.808404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.747656"
                                 y3="-2.711794"
                                 z3="1.03983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.801452"
                                 y3="-2.202241"
                                 z3="-0.374015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.869781"
                                 y3="-1.666214"
                                 z3="-1.546493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.763695"
                                 y3="-2.297332"
                                 z3="-0.141578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.315882"
                                 y3="1.160432"
                                 z3="-1.645459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.051582"
                                 y3="-0.587812"
                                 z3="-1.60602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.517389"
                                 y3="2.432017"
                                 z3="-0.980902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.296062"
                                 y3="1.446499"
                                 z3="1.230202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.28118"
                                 y3="1.9555"
                                 z3="-0.184622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.77497"
                                 y3="0.194972"
                                 z3="-1.98816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.076118"
                                 y3="-1.447907"
                                 z3="-1.750498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.78977"
                                 y3="1.511151"
                                 z3="1.740357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.051593"
                                 y3="-0.125373"
                                 z3="1.978638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.51028"
                                 y3="-1.823613"
                                 z3="0.241963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.556967"
                                 y3="-1.3151"
                                 z3="-1.145791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO2/c14-12-10-2-1-9(7-10)11(12)8-13-3-5-15-6-4-13/h9-12,14H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,13,14,15,7,11,4,5,6,8,3,1,2/E:(3,4)(5,6)/rA:36OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s5s6;s4;s5s9;s3s6;s3;s3;s2s12;s2s13;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2473937 0.3094263 0.2908040</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= 8778 NPrTT= 43743 LenC2= 8193 LenP2D= 27292.</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= 192 RedAO= T EigKep= 1.48D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 189 189 190 190 190 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-673.870398935788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.931095973496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060697037708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.135017453319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203921479822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.136868464798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001851011479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.141980463048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005111998250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142097690455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117227407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142110781684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013091229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142144856529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034074845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142145494776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000638247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142145450061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142145598177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142145602096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142145602384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142145602394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.142145602416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-674.142145602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.707509686572e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.746053410680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.313823644451e+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=175378930.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131842 IEndB=      131842 NGot=   939524096 MDV=   767739599</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739599 LenY=   767702294</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523540 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=175257544.</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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 7.77D-15 1.00D-09 XBig12= 1.22D+02 1.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 7.77D-15 1.00D-09 XBig12= 1.38D+01 4.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 7.77D-15 1.00D-09 XBig12= 4.74D-02 3.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 7.77D-15 1.00D-09 XBig12= 1.08D-05 2.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.77D-15 1.00D-09 XBig12= 5.83D-10 2.05D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.77D-15 1.00D-09 XBig12= 4.94D-14 1.95D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 134.40 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">154.883 -2.843 127.249 0.896 3.219 121.061</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">217.297 -2.710 214.322 1.183 7.321 205.929</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">PT2301.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T01:46:42.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.75472 -18.75328 -13.98941 -9.94380 -9.93464 -9.93417 -9.91805 -9.91580 -9.91572 -9.89873 -9.89408 -9.89289 -9.89166 -9.88555 -9.88353 -0.92669 -0.92069 -0.83588 -0.78622 -0.69417 -0.68726 -0.65013 -0.63932 -0.61752 -0.58194 -0.56596 -0.52596 -0.50533 -0.49630 -0.46944 -0.45728 -0.44494 -0.43149 -0.42326 -0.41541 -0.41162 -0.39778 -0.39292 -0.37015 -0.35927 -0.35552 -0.34283 -0.32981 -0.32465 -0.31665 -0.31037 -0.30667 -0.30035 -0.29808 -0.29001 -0.28012 -0.26733 -0.26203 -0.25612 -0.25084 -0.21242 -0.19783 -0.16531</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">0.04390 0.05585 0.07531 0.08466 0.09282 0.10037 0.10196 0.10497 0.11206 0.12074 0.12342 0.12594 0.12955 0.14110 0.14475 0.14559 0.15554 0.15824 0.16659 0.17094 0.17720 0.17911 0.18353 0.18679 0.19363 0.19675 0.20441 0.20857 0.21115 0.21354 0.21558 0.22300 0.23366 0.23934 0.25168 0.26534 0.27085 0.28199 0.29644 0.30825 0.31293 0.31705 0.32804 0.32977 0.33222 0.34152 0.35143 0.36260 0.37196 0.37631 0.38300 0.39682 0.40208 0.41860 0.42420 0.43082 0.44796 0.44934 0.45207 0.45788 0.47224 0.47471 0.48099 0.49171 0.51086 0.52340 0.52870 0.53880 0.55948 0.57028 0.60973 0.64017 0.66783 0.68537 0.70606 0.75156 0.77511 0.80308 0.80913 0.85647 0.87468 0.88781 0.90907 0.91293 0.92596 0.93637 0.95541 0.95761 0.97371 0.99620 1.00688 1.03387 1.04634 1.05017 1.06486 1.07603 1.08845 1.09799 1.10114 1.12590 1.13616 1.15981 1.16430 1.18732 1.19633 1.20662 1.21399 1.23504 1.25309 1.26258 1.29821 1.32893 1.40948 1.45717 1.49794 1.51726 1.60694 1.71498 1.77583 22.45229 22.49370 22.55938 22.57374 22.59811 22.60888 22.63811 22.65569 22.66772 22.68126 22.68869 22.71061 31.55116 41.52895 41.55144</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N 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="36">-0.457425 -0.246197 -0.086390 -0.149991 -0.189280 -0.076442 -0.508104 -0.164247 -0.478516 -0.474557 -0.471180 -0.337040 -0.334510 -0.329761 -0.321484 0.241792 0.237519 0.265714 0.224133 0.238869 0.194459 0.220425 0.221253 0.205565 0.225850 0.204876 0.204138 0.329348 0.214667 0.194440 0.189726 0.205410 0.214133 0.189767 0.191033 0.212006</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.128076 -0.246197 -0.086390 0.091801 0.048239 0.189272 -0.045103 0.030213 -0.036838 -0.043142 -0.062166 0.072067 0.060626 0.074139 0.081556</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.06269729e+00 -4.62336804e-01 -4.27546442e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.54882690e+02 -2.84266842e+00 1.27248922e+02 8.96146378e-01 3.21931145e+00 1.21061407e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.2591 -0.0003 0.0006 0.0007 6.1395 12.6209 33.4934 40.1923 67.6770</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">33.4743 39.9725 67.6599 110.6398 141.0861 190.3801 230.2750 263.1723 278.7183 298.5354 321.1723 334.7115 344.6462 394.2626 402.3417 452.0099 465.3660 477.2381 537.6058 595.9702 619.8686 743.6438 749.4346 760.5057 797.5147 808.0103 811.5011 837.7650 883.4872 894.6765 900.0523 915.3363 931.0568 947.5033 964.7445 972.1877 998.2500 1000.6981 1026.5632 1027.6786 1046.1715 1051.5752 1062.0768 1080.4175 1093.7739 1104.8341 1114.4607 1130.0545 1134.3649 1145.5790 1166.1020 1181.7804 1189.0177 1192.2756 1216.3089 1233.0188 1238.1223 1255.8810 1261.6095 1267.3492 1283.2060 1284.3421 1291.7885 1296.6090 1312.0184 1315.7930 1326.7733 1334.9216 1342.7784 1364.5315 1370.2654 1382.5840 1389.2815 1440.7517 1446.2182 1449.3058 1455.8591 1466.1455 1467.4143 1478.1204 1494.4230 2839.8001 2855.1378 2867.0680 2949.0666 2951.4643 2955.2014 2991.7726 2994.6447 3008.7219 3011.9974 3013.0364 3020.1169 3043.0944 3043.4357 3052.1650 3073.9825 3078.4042 3080.4633 3081.8418 3082.0309 3552.1980</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.6880 3.5102 3.3464 3.7845 3.4307 4.2425 1.8571 2.9905 2.0905 2.7517 1.2869 2.0935 2.9616 1.8788 2.7352 2.9901 2.7739 3.7647 2.9863 1.8759 3.6554 3.9119 3.1150 3.7517 1.5838 3.8125 2.2247 1.6053 2.4899 2.3498 2.3096 2.9368 2.5232 2.0403 1.9684 1.8920 1.6039 2.5015 2.0589 2.0918 1.9067 2.0700 1.8682 2.5386 2.0150 1.9735 1.4166 1.3040 1.7494 2.2541 1.9268 1.8221 1.1544 1.2887 1.3050 1.2460 1.5035 1.3807 1.3601 1.4221 1.4876 1.4086 1.3153 1.4141 1.4334 1.5028 1.3013 1.4159 1.2548 1.3964 1.2727 1.4197 1.4960 1.0829 1.0803 1.0961 1.0904 1.0988 1.0892 1.0889 1.0899 1.0709 1.0707 1.0689 1.0857 1.0665 1.0666 1.0605 1.0830 1.0601 1.0648 1.0871 1.0888 1.0927 1.0886 1.0964 1.1025 1.0962 1.0918 1.1033 1.1000 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0024 0.0033 0.0090 0.0273 0.0402 0.0906 0.0580 0.1220 0.0957 0.1445 0.0782 0.1382 0.2073 0.1721 0.2609 0.3599 0.3539 0.5052 0.5085 0.3926 0.8275 1.2746 1.0308 1.2784 0.5935 1.4665 0.8632 0.6638 1.1451 1.1082 1.1024 1.4497 1.2887 1.0792 1.0794 1.0536 0.9417 1.4759 1.2784 1.3016 1.2295 1.3487 1.2416 1.7459 1.4203 1.4193 1.0366 0.9811 1.3263 1.7429 1.5437 1.4993 0.9616 1.0793 1.1375 1.1161 1.3579 1.2831 1.2755 1.3458 1.4432 1.3690 1.2931 1.4007 1.4538 1.5329 1.3496 1.4866 1.3330 1.5319 1.4079 1.5990 1.7012 1.3244 1.3312 1.3566 1.3617 1.3916 1.3819 1.4017 1.4341 5.0881 5.1427 5.1766 5.5630 5.4736 5.4879 5.5927 5.7222 5.6543 5.6913 5.8149 5.8514 5.9621 5.9407 6.0176 6.1380 6.1206 6.1044 6.1740 6.1560 7.9232</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0790 0.1438 0.2632 0.1747 4.8233 0.2801 2.6086 0.4150 8.7385 3.0263 120.0162 5.0851 23.9395 0.2575 6.0151 3.9154 1.2685 1.8401 5.0374 8.5339 5.6168 1.3940 3.2216 9.3074 1.3869 20.4457 19.7590 0.1770 3.5914 2.4616 11.5909 17.0203 1.7853 3.6026 12.1245 45.6723 16.7529 22.5029 9.8916 6.7911 5.4254 24.3393 9.2870 16.3435 17.9412 8.3752 24.4466 2.5925 34.3771 18.0464 1.4804 5.2511 2.0061 19.9593 4.5806 23.0214 0.3027 14.3155 10.9715 14.5329 7.5652 4.1265 2.9776 5.0119 13.3517 0.7435 8.8167 11.8248 6.5264 0.9727 2.4850 1.1812 9.0525 2.4094 0.7831 18.9273 3.1786 6.9632 15.1353 8.6305 9.6719 43.0591 48.7233 165.4872 55.9137 30.0598 103.8625 42.9388 0.8462 39.3768 38.9781 25.4792 73.8728 55.4083 32.2863 32.9411 44.3509 42.6792 36.4674 80.1921 2.0558 2.9521</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 7 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>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO2/c14-12-10-2-1-9(7-10)11(12)8-13-3-5-15-6-4-13/h9-12,14H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,13,14,15,7,11,4,5,6,8,3,1,2/E:(3,4)(5,6)/rA:36OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s1s5s6;s4;s5s9;s3s6;s3;s3;s2s12;s2s13;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
