<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021290</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6020"
                        y3="-2.2357"
                        z3="-0.7292"/>
                  <atom elementType="N" id="a2" x3="1.4381" y3="1.0845" z3="0.0234"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.3818"
                        y3="-0.1058"
                        z3="0.3218"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.4024"
                        y3="-1.2575"
                        z3="-0.2113"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.1099"
                        y3="0.0994"
                        z3="-0.8539"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.9757"
                        y3="-0.0280"
                        z3="0.3960"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6494"
                        y3="0.1304"
                        z3="-0.5128"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0955"
                        y3="1.2246"
                        z3="-0.2482"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.4615"
                        y3="-0.0261"
                        z3="0.0349"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0479"
                        y3="-1.2187"
                        z3="-0.4961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0428"
                        y3="-0.1464"
                        z3="0.0328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4260"
                        y3="2.6332"
                        z3="-0.2001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.3365"
                        y3="-0.1152"
                        z3="1.2751"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1775"
                        y3="1.0474"
                        z3="-0.0362"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.9749"
                        y3="-1.0863"
                        z3="1.2039"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.3857"
                        y3="1.0075"
                        z3="-1.4037"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.3291"
                        y3="-0.7190"
                        z3="-1.5505"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.7310"
                        y3="-0.9547"
                        z3="0.9302"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.7677"
                        y3="0.8014"
                        z3="1.0836"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.7112"
                        y3="0.8898"
                        z3="-0.5133"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.6853"
                        y3="-0.8716"
                        z3="-0.6260"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9392"
                        y3="1.9317"
                        z3="0.2650"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.0161"
                        y3="3.2264"
                        z3="-1.0076"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.1622"
                        y3="3.1020"
                        z3="0.7545"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.5128"
                        y3="2.6952"
                        z3="-0.2951"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.3941"
                        y3="-0.1139"
                        z3="0.9937"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.1610"
                        y3="0.7357"
                        z3="1.9410"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.1343"
                        y3="-1.0354"
                        z3="1.8324"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.8535"
                        y3="1.4871"
                        z3="-0.9864"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.2297"
                        y3="0.7712"
                        z3="-0.1677"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.1294"
                        y3="1.8112"
                        z3="0.7472"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0685"
                        y3="-1.0773"
                        z3="1.1432"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6479"
                        y3="-2.1003"
                        z3="0.9507"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6916"
                        y3="-0.8805"
                        z3="2.2413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C 11 H 19 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13719999999995</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/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h12H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,9,6,5,8,7,10,11,2,4,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:34O1NNN2CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s1s4s7;s2s3s4;s8;s9;s3;s3;s5;s5;s6;s6;s9;s9;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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-20186.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=000021290.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000021290</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">10 8 11 22 11 14 15 10 11 6 7 16 17 9 18 19 8 10 12 13 20 21 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2292 1.3769 1.3714 1.0135 1.3704 1.4461 1.4461 1.3847 1.3055 1.5258 1.5001 1.0968 1.0968 1.5291 1.0973 1.0973 1.3499 1.5187 1.5028 1.5204 1.0962 1.0962 1.0952 1.0957 1.0927 1.0944 1.0946 1.0946 1.096 1.0958 1.0952 1.0953 1.0951 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">8 8 11 11 11 14 10 6 6 6 7 7 16 5 5 5 9 9 18 5 5 8 2 2 7 6 6 6 13 13 20 1 1 4 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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="61">11 22 22 14 15 15 11 7 16 17 16 17 17 9 18 19 18 19 19 8 10 10 7 12 12 13 20 21 20 21 21 4 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">121.5066 116.3628 122.0463 120.5999 120.6154 117.7771 119.6353 111.5868 109.6987 110.1543 109.9796 110.7563 104.4276 110.9668 110.0464 110.039 109.4339 109.3449 106.9193 126.7679 115.5403 117.6801 119.6206 115.3038 125.0688 111.5008 109.9055 109.8643 109.013 109.2129 107.2419 122.2091 119.3475 118.4429 113.9327 123.1145 122.9527 110.1215 110.2038 113.2998 108.2662 107.8583 106.9129 110.2638 111.0012 110.9924 108.085 108.0842 108.3084 111.833 110.9201 110.788 106.3169 109.11 107.6865 111.7227 111.3652 110.1441 107.0335 108.0171 108.4121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">11 11 22 22 8 8 22 22 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 11 11 10 10 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 8 8 2 2 2 7 7 7 6 6 6 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">7 12 7 12 3 4 3 4 2 4 2 4 29 30 31 29 30 31 32 33 34 32 33 34 1 7 2 3 9 18 19 9 18 19 9 18 19 8 10 8 10 8 10 13 20 21 13 20 21 13 20 21 2 12 2 12 1 4 1 4 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-0.0278 179.0699 -176.7543 2.3435 -179.9692 0.0329 -3.4298 176.5723 -30.0023 149.9955 138.2615 -41.7406 -35.6701 -154.1709 86.2901 155.7411 37.2404 -82.2986 165.9567 46.3235 -73.9916 -25.4564 -145.0896 94.5953 -179.7905 -0.0467 0.007 -179.9907 178.7052 -60.0218 57.5491 56.5675 177.8405 -64.5886 -57.8454 63.4276 -179.0014 -90.0012 91.279 31.9747 -146.7452 146.8914 -31.8284 -178.4818 -57.4816 60.2939 59.8859 -179.1139 -61.3384 -56.9181 64.082 -178.1424 -178.7081 2.2885 -0.0125 -179.0158 -1.3571 178.8916 179.8009 0.0496 66.3811 -52.9935 -172.7295 -114.5772 126.0481 6.3121 -179.9128 60.3394 -60.1718 58.5676 -61.1802 178.3086 -58.31 -178.0577 61.4311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8256 NPrTT= 41413 LenC2= 7462 LenP2D= 24435.</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= 188 RedAO= T EigKep= 1.12D-03 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 15 out of a maximum of 180</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="96">0.00086 0.00278 0.00364 0.00399 0.00446 0.00496 0.00784 0.00890 0.01178 0.01256 0.01397 0.01772 0.01813 0.02235 0.02424 0.02558 0.03577 0.03578 0.04220 0.04877 0.04887 0.05538 0.05548 0.05630 0.06027 0.07137 0.07168 0.07218 0.07518 0.07647 0.07778 0.08339 0.08396 0.09335 0.12194 0.12234 0.12877 0.15630 0.15871 0.15975 0.15999 0.16000 0.16000 0.16004 0.16018 0.16022 0.16111 0.16322 0.16788 0.17308 0.21859 0.21993 0.22190 0.23681 0.24224 0.24880 0.25007 0.25035 0.25126 0.25408 0.26561 0.29433 0.29580 0.30110 0.31027 0.32123 0.32495 0.33897 0.33985 0.34000 0.34051 0.34083 0.34101 0.34115 0.34161 0.34166 0.34199 0.34229 0.34251 0.34273 0.34281 0.34307 0.34413 0.34522 0.34780 0.37270 0.40576 0.41231 0.45548 0.46080 0.49013 0.49595 0.52865 0.54593 0.64104 0.88131</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77344840D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00150905 0.00000180 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000546 0.00000520 0.00000520</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">2.40397 2.67203 2.64300 1.92763 2.62553 2.77270 2.78430 2.67240 2.51395 2.93694 2.86127 2.09254 2.08979 2.91978 2.09170 2.09812 2.60637 2.83308 2.85686 2.91787 2.09775 2.09478 2.09324 2.09303 2.07608 2.08965 2.09134 2.09015 2.09821 2.07992 2.09895 2.09156 2.07985 2.09149 2.10751 2.06520 2.11046 2.12687 2.08343 2.07289 2.10398 1.96457 1.91340 1.88082 1.94926 1.87391 1.87816 1.96538 1.89168 1.91378 1.91126 1.91285 1.86616 2.17016 2.03329 2.07897 2.07935 1.99222 2.21160 1.96705 1.91067 1.90004 1.91276 1.91320 1.85682 2.11114 2.11203 2.06001 2.04134 2.13597 2.10587 1.94332 1.93926 1.93661 1.88034 1.88351 1.87812 1.94676 1.93770 1.93395 1.88206 1.88190 1.87880 1.96100 1.89539 1.96397 1.86848 1.90061 1.86975 1.93328 1.87660 1.93277 1.90781 1.90328 1.90978 -0.00193 3.13496 -3.13692 -0.00004 3.13065 -0.01227 -0.01771 3.12255 -0.00715 3.13575 3.13186 -0.00842 -1.04813 -3.11164 1.10468 2.09602 0.03252 -2.03435 2.07550 -0.00805 -2.09371 -1.06859 3.13104 1.04538 -3.11599 0.02510 -0.00053 3.13968 -3.07477 -0.95761 1.07369 1.02747 -3.13855 -1.10726 -1.01183 1.10533 3.13662 -1.61329 1.48583 0.54790 -2.63617 2.60290 -0.58117 -3.13430 -1.00077 1.02236 1.04293 -3.10673 -1.08360 -0.99904 1.13448 -3.12558 3.12456 -0.01168 0.02648 -3.10976 0.00139 -3.13970 3.10284 -0.03825 1.06162 -1.03446 -3.12326 -2.08510 2.10200 0.01321 -3.13712 1.04653 -1.04034 1.01371 -1.08582 3.11049 -1.01805 -3.11759 1.07872</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">0.00008 0.00000 0.00007 0.00000 0.00003 -0.00003 -0.00005 0.00007 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00010 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00007 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">0.00004 0.00008 -0.00008 -0.00002 0.00014 0.00017 0.00007 -0.00008 -0.00008 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00004 -0.00003 -0.00002 0.00002 -0.00004 0.00007 -0.00003 0.00003 -0.00002 -0.00013 0.00000 0.00008 -0.00006 -0.00008 0.00004 -0.00003 0.00004 -0.00006 0.00005 0.00005 -0.00003 0.00001 -0.00002 0.00009 -0.00011 0.00004 -0.00005 -0.00002 0.00007 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00005 -0.00004 -0.00001 0.00002 0.00009 -0.00011 -0.00003 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00011 0.00000 0.00020 0.00012 -0.00012 -0.00016 0.00008 0.00007 0.00008 0.00003 -0.00009 -0.00061 -0.00047 0.00134 0.00148 0.00035 0.00062 -0.00165 -0.00137 0.00129 0.00102 -0.00023 -0.00050 -0.00127 -0.00140 -0.00118 0.00025 0.00012 0.00034 0.00226 0.00220 0.00223 0.00078 0.00073 0.00075 -0.00054 -0.00069 0.00006 0.00034 0.00025 0.00020 0.00023 0.00018 0.00014 0.00017 0.00021 0.00016 0.00019 -0.00100 -0.00066 -0.00099 -0.00064 -0.00094 -0.00059 0.00018 0.00020 0.00017 0.00018 0.00020 0.00017 0.00021 0.00023 0.00020 0.00031 0.00015 -0.00004 -0.00020 0.00020 0.00035 0.00053 0.00068 -0.00080 -0.00081 -0.00081 -0.00065 -0.00065 -0.00065 -0.00004 -0.00005 -0.00003 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00008 0.00001 0.00013 0.00000 -0.00001 -0.00008 -0.00012 0.00012 -0.00001 0.00006 0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00024 -0.00006 -0.00006 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00005 -0.00003 0.00006 0.00003 -0.00008 -0.00012 -0.00011 0.00023 -0.00011 -0.00008 -0.00007 -0.00006 0.00001 0.00010 0.00011 -0.00009 -0.00005 -0.00002 0.00004 0.00003 0.00010 -0.00010 0.00004 0.00006 -0.00010 -0.00005 0.00015 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00013 0.00004 0.00009 -0.00004 -0.00002 0.00006 -0.00001 -0.00002 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00012 0.00003 -0.00018 0.00018 0.00004 -0.00019 0.00012 -0.00032 0.00000 0.00010 -0.00005 0.00015 0.00043 0.00035 0.00011 0.00003 -0.00103 0.00015 -0.00070 0.00048 -0.00010 -0.00126 0.00117 0.00002 -0.00193 -0.00226 -0.00193 -0.00320 -0.00352 -0.00320 -0.00001 -0.00001 0.00000 0.00122 0.00123 0.00124 0.00114 0.00126 -0.00102 0.00021 -0.00002 -0.00006 0.00002 0.00007 0.00003 0.00011 0.00001 -0.00003 0.00005 -0.00065 -0.00052 -0.00079 -0.00066 -0.00060 -0.00047 0.00019 0.00022 0.00019 0.00029 0.00032 0.00029 0.00013 0.00016 0.00013 0.00000 0.00010 -0.00013 -0.00004 -0.00068 -0.00081 -0.00056 -0.00069 -0.00279 -0.00275 -0.00276 -0.00288 -0.00284 -0.00285 0.00012 0.00010 0.00012 0.00009 0.00008 0.00009 0.00011 0.00009 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">0.00012 0.00009 0.00006 -0.00001 0.00013 0.00009 -0.00005 0.00004 -0.00009 0.00004 0.00003 -0.00006 0.00004 -0.00002 -0.00001 0.00000 0.00004 -0.00021 -0.00007 -0.00006 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00008 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00001 0.00010 -0.00012 -0.00005 -0.00010 0.00014 -0.00011 0.00000 -0.00012 -0.00013 0.00005 0.00007 0.00015 -0.00015 -0.00001 0.00003 0.00001 0.00004 0.00008 -0.00001 -0.00007 0.00010 -0.00015 -0.00007 0.00022 0.00002 0.00001 -0.00005 0.00002 0.00003 -0.00004 -0.00008 0.00001 0.00008 -0.00001 0.00007 -0.00006 -0.00005 0.00002 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00004 -0.00007 -0.00018 0.00038 0.00015 -0.00031 -0.00005 -0.00025 0.00007 0.00019 -0.00003 0.00006 -0.00018 -0.00012 0.00145 0.00151 -0.00068 0.00077 -0.00235 -0.00089 0.00119 -0.00024 0.00094 -0.00048 -0.00320 -0.00365 -0.00311 -0.00296 -0.00341 -0.00287 0.00225 0.00220 0.00223 0.00201 0.00196 0.00199 0.00059 0.00057 -0.00096 0.00055 0.00022 0.00014 0.00025 0.00025 0.00017 0.00028 0.00022 0.00014 0.00024 -0.00166 -0.00118 -0.00178 -0.00130 -0.00153 -0.00106 0.00037 0.00042 0.00036 0.00047 0.00052 0.00045 0.00034 0.00039 0.00032 0.00031 0.00025 -0.00017 -0.00024 -0.00048 -0.00046 -0.00003 -0.00001 -0.00359 -0.00355 -0.00357 -0.00353 -0.00349 -0.00351 0.00008 0.00005 0.00009 0.00003 0.00000 0.00004 0.00005 0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">2.40409 2.67212 2.64306 1.92762 2.62566 2.77279 2.78425 2.67243 2.51386 2.93698 2.86129 2.09248 2.08983 2.91976 2.09170 2.09812 2.60641 2.83287 2.85678 2.91781 2.09777 2.09480 2.09323 2.09303 2.07608 2.08964 2.09135 2.09016 2.09813 2.07992 2.09898 2.09155 2.07988 2.09148 2.10752 2.06529 2.11034 2.12682 2.08333 2.07303 2.10387 1.96457 1.91327 1.88069 1.94931 1.87398 1.87831 1.96523 1.89167 1.91380 1.91128 1.91289 1.86624 2.17015 2.03322 2.07907 2.07921 1.99215 2.21182 1.96707 1.91068 1.89999 1.91278 1.91323 1.85678 2.11106 2.11203 2.06009 2.04133 2.13604 2.10582 1.94327 1.93928 1.93663 1.88032 1.88355 1.87811 1.94677 1.93770 1.93395 1.88208 1.88190 1.87877 1.96104 1.89531 1.96378 1.86886 1.90076 1.86944 1.93323 1.87635 1.93284 1.90799 1.90325 1.90984 -0.00211 3.13484 -3.13548 0.00147 3.12997 -0.01150 -0.02006 3.12165 -0.00596 3.13551 3.13281 -0.00891 -1.05133 -3.11529 1.10157 2.09307 0.02911 -2.03722 2.07775 -0.00585 -2.09148 -1.06659 3.13300 1.04738 -3.11539 0.02567 -0.00149 3.14023 -3.07454 -0.95747 1.07394 1.02772 -3.13838 -1.10698 -1.01161 1.10546 3.13687 -1.61495 1.48465 0.54612 -2.63747 2.60137 -0.58222 -3.13392 -1.00035 1.02271 1.04340 -3.10621 -1.08315 -0.99871 1.13487 -3.12525 3.12487 -0.01143 0.02631 -3.11000 0.00090 -3.14016 3.10280 -0.03826 1.05802 -1.03802 -3.12683 -2.08863 2.09851 0.00970 -3.13705 1.04658 -1.04026 1.01374 -1.08582 3.11053 -1.01801 -3.11757 1.07878</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000098 0.000020 0.008283 0.001509</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">-5.373461e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">10 8 11 22 11 14 15 10 11 6 7 16 17 9 18 19 8 10 12 13 20 21 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2721 1.414 1.3986 1.0201 1.3894 1.4672 1.4734 1.4142 1.3303 1.5542 1.5141 1.1073 1.1059 1.5451 1.1069 1.1103 1.3792 1.4992 1.5118 1.5441 1.1101 1.1085 1.1077 1.1076 1.0986 1.1058 1.1067 1.1061 1.1103 1.1006 1.1107 1.1068 1.1006 1.1068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">8 8 11 11 11 14 10 6 6 6 7 7 16 5 5 5 9 9 18 5 5 8 2 2 7 6 6 6 13 13 20 1 1 4 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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="61">11 22 22 14 15 15 11 7 16 17 16 17 17 9 18 19 18 19 19 8 10 10 7 12 12 13 20 21 20 21 21 4 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">120.7514 118.3271 120.9203 121.8605 119.3717 118.7676 120.549 112.5618 109.6296 107.7629 111.6844 107.3672 107.6108 112.608 108.385 109.6512 109.5072 109.5982 106.9229 124.3413 116.4987 119.1163 119.138 114.1459 126.7154 112.7037 109.4733 108.864 109.593 109.6185 106.3881 120.9597 121.0102 118.0301 116.9601 122.3823 120.6576 111.344 111.1112 110.9596 107.7355 107.9173 107.6081 111.5413 111.0223 110.8071 107.8342 107.825 107.6472 112.3569 108.5976 112.5269 107.0562 108.897 107.1285 110.7686 107.5211 110.7396 109.3093 109.0498 109.4224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">11 11 22 22 8 8 22 22 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 11 11 10 10 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 8 8 2 2 2 7 7 7 6 6 6 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">7 12 7 12 3 4 3 4 2 4 2 4 29 30 31 29 30 31 32 33 34 32 33 34 1 7 2 3 9 18 19 9 18 19 9 18 19 8 10 8 10 8 10 13 20 21 13 20 21 13 20 21 2 12 2 12 1 4 1 4 23 24 25 23 24 25 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-0.1105 179.6197 -179.7325 -0.0022 179.3731 -0.7032 -1.0148 178.9089 -0.4097 179.6652 179.4425 -0.4826 -60.0535 -178.2838 63.2934 120.0934 1.8631 -116.5598 118.9173 -0.4614 -119.9607 -61.2258 179.3955 59.8961 -178.5329 1.438 -0.0305 179.8904 -176.1711 -54.8669 61.5179 58.8699 -179.8259 -63.4412 -57.9736 63.3306 179.7153 -92.4347 85.1315 31.3926 -151.0412 149.1353 -33.2984 -179.5819 -57.3398 58.5768 59.7554 -178.0025 -62.0859 -57.241 65.0011 -179.0823 179.0239 -0.6691 1.517 -178.176 0.0795 -179.8914 177.7794 -2.1915 60.8262 -59.2704 -178.9493 -119.4676 120.4357 0.7568 -179.7439 59.9616 -59.6073 58.0814 -62.2131 178.218 -58.3302 -178.6247</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6020"
                                 y3="-2.2357"
                                 z3="-0.7292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="1.4381" y3="1.0845" z3="0.0234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.3818"
                                 y3="-0.1058"
                                 z3="0.3218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.4024"
                                 y3="-1.2575"
                                 z3="-0.2113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.1099"
                                 y3="0.0994"
                                 z3="-0.8539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.9757"
                                 y3="-0.0280"
                                 z3="0.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6494"
                                 y3="0.1304"
                                 z3="-0.5128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0955"
                                 y3="1.2246"
                                 z3="-0.2482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.4615"
                                 y3="-0.0261"
                                 z3="0.0349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0479"
                                 y3="-1.2187"
                                 z3="-0.4961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0428"
                                 y3="-0.1464"
                                 z3="0.0328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.4260"
                                 y3="2.6332"
                                 z3="-0.2001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.3365"
                                 y3="-0.1152"
                                 z3="1.2751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.1775"
                                 y3="1.0474"
                                 z3="-0.0362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.9749"
                                 y3="-1.0863"
                                 z3="1.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.3857"
                                 y3="1.0075"
                                 z3="-1.4037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.3291"
                                 y3="-0.7190"
                                 z3="-1.5505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.7310"
                                 y3="-0.9547"
                                 z3="0.9302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.7677"
                                 y3="0.8014"
                                 z3="1.0836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.7112"
                                 y3="0.8898"
                                 z3="-0.5133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.6853"
                                 y3="-0.8716"
                                 z3="-0.6260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9392"
                                 y3="1.9317"
                                 z3="0.2650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.0161"
                                 y3="3.2264"
                                 z3="-1.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.1622"
                                 y3="3.1020"
                                 z3="0.7545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.5128"
                                 y3="2.6952"
                                 z3="-0.2951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.3941"
                                 y3="-0.1139"
                                 z3="0.9937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.1610"
                                 y3="0.7357"
                                 z3="1.9410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.1343"
                                 y3="-1.0354"
                                 z3="1.8324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.8535"
                                 y3="1.4871"
                                 z3="-0.9864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.2297"
                                 y3="0.7712"
                                 z3="-0.1677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.1294"
                                 y3="1.8112"
                                 z3="0.7472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.0685"
                                 y3="-1.0773"
                                 z3="1.1432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6479"
                                 y3="-2.1003"
                                 z3="0.9507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.6916"
                                 y3="-0.8805"
                                 z3="2.2413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13719999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h12H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,9,6,5,8,7,10,11,2,4,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:34O1NNN2CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s1s4s7;s2s3s4;s8;s9;s3;s3;s5;s5;s6;s6;s9;s9;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.968897 0.000000 4.638075 2.298658 0.000000 2.289698 2.354001 2.351305 0.000000 2.782446 3.785285 5.619888 3.819733 0.000000 3.431394 4.567069 6.358409 4.587836 1.525808 0.000000 2.376448 2.357005 4.123460 2.495406 1.500123 2.502535 0.000000 3.562519 1.376942 3.590910 2.805382 2.548870 3.378797 1.349875 0.000000 4.512419 6.003236 7.848950 5.996856 2.517089 1.529051 3.854423 4.733988 0.000000 1.229225 2.739939 3.608656 1.384661 2.553725 3.369832 1.518742 2.456305 4.694565 0.000000 3.455544 1.371446 1.370434 1.305466 4.253419 5.033018 2.760840 2.398037 6.505413 2.325766 0.000000 4.900725 2.433782 4.719517 4.298921 3.111771 3.733402 2.532133 1.502807 4.838632 3.892214 3.724969 0.000000 5.561405 6.992942 8.770269 6.994784 3.871646 2.520674 5.022530 5.798459 1.520414 5.774654 7.483205 5.817467 0.000000 5.839744 2.740299 1.446089 3.611704 6.410830 7.246486 4.936294 4.091341 8.705733 4.732897 2.446807 4.871739 9.674055 0.000000 5.099609 3.541371 1.446115 2.941064 6.531862 7.076973 5.080509 4.743269 8.582740 4.281222 2.447018 5.930752 9.362173 2.476201 0.000000 3.762297 4.082155 6.122160 4.571843 1.096810 2.158537 2.139567 2.745663 2.728891 3.420835 4.796523 2.816377 4.140489 6.704270 7.186154 0.000000 2.440858 4.463359 6.041184 4.000941 1.096849 2.164356 2.149347 3.369310 2.746040 2.647940 4.684893 4.084436 4.170497 6.910074 6.889270 1.733654 0.000000 2.987844 4.728850 6.201379 4.298803 2.163309 1.097279 2.755494 3.758600 2.158354 3.134695 4.924210 4.411760 2.759048 7.257390 6.712773 3.068640 2.524074 0.000000 4.147346 4.346599 6.262563 4.827584 2.163195 1.097252 2.736043 3.186017 2.157194 3.808393 5.014321 3.238354 2.734147 7.039195 7.002895 2.524889 3.072860 1.763169 0.000000 5.167290 6.175747 8.196662 6.486772 2.739982 2.163595 4.132180 4.825633 1.096242 5.205295 6.854812 4.636861 2.144621 8.902890 9.072049 2.492913 3.055883 3.067094 2.516962 0.000000 4.306362 6.460965 8.158608 6.113999 2.761786 2.163071 4.159965 5.233817 1.096242 4.747687 6.799063 5.532328 2.147180 9.087335 8.854021 3.069852 2.535678 2.499590 3.065755 1.765192 0.000000 4.981300 1.013518 2.497144 3.268947 4.583064 5.292809 3.248154 2.040244 6.697379 3.752507 2.093597 2.510496 7.625347 2.425427 3.759512 4.726887 5.342344 5.530331 4.909439 6.776365 7.248198 0.000000 5.504007 2.769978 4.919227 4.760387 3.784393 4.638112 3.205142 2.142474 5.631560 4.474546 4.070101 1.095169 6.710241 4.796760 6.257972 3.293790 4.621784 5.365000 4.243028 5.296357 6.248391 2.644631 0.000000 5.557502 2.676896 4.799703 4.731383 3.923785 4.223885 3.267081 2.143933 5.365334 4.502954 3.991864 1.095730 6.115127 4.866167 5.904186 3.740148 4.960698 4.804833 3.491375 5.214839 6.176869 2.454607 1.775461 0.000000 5.033068 3.376923 5.673031 4.912153 2.721574 3.167572 2.714968 2.179792 4.026066 4.218388 4.563387 1.092705 4.998456 5.929738 6.830929 2.199836 3.728155 4.038210 2.657455 3.679245 4.785009 3.579518 1.768436 1.758200 0.000000 6.404595 7.982544 9.798966 7.971528 4.670492 3.471323 5.943972 6.741573 2.159155 6.703689 8.491506 6.677570 1.094397 10.684944 10.416617 4.803367 4.833562 3.758893 3.741207 2.471966 2.473365 8.611584 7.500231 7.016823 5.777468 0.000000 6.061655 6.880914 8.735523 7.189121 4.186353 2.783128 5.171272 5.715104 2.168607 6.073860 7.504270 5.532182 1.094648 9.550605 9.344927 4.354674 4.725080 3.127950 2.543096 2.499931 3.065810 7.392715 6.457569 5.656426 4.706288 1.771929 0.000000 5.342683 7.138830 8.698852 6.852334 4.201306 2.781664 5.193590 6.065254 2.168491 5.684251 7.452493 6.305376 1.094640 9.723134 9.130998 4.711750 4.406049 2.568332 3.087933 3.063938 2.504428 7.829101 7.263275 6.557570 5.617730 1.771913 1.774627 0.000000 5.811787 2.648762 2.114526 3.760519 6.124166 7.130535 4.726631 3.838803 8.513052 4.695140 2.643052 4.499548 9.598846 1.095989 3.381500 6.271505 6.588598 7.279518 6.971038 8.598528 8.865916 2.329853 4.213224 4.665242 5.543877 10.559228 9.507654 9.751369 0.000000 6.585245 3.809318 2.103206 4.331945 7.402156 8.263478 5.923980 5.154810 9.726052 5.560450 3.322427 5.954413 10.701026 1.095766 2.627949 7.718669 7.827406 8.219298 8.094756 9.947613 10.060619 3.515875 5.823664 5.946063 7.012796 11.715160 10.602572 10.708721 1.754055 0.000000 6.398695 2.880117 2.101133 4.215705 6.665032 7.347683 5.220117 4.196102 8.814001 5.233042 2.948977 4.724905 9.674345 1.095180 2.937337 6.907882 7.307090 7.399242 6.978743 8.977419 9.315687 2.245888 4.690560 4.481523 5.805365 10.700973 9.428329 9.751765 1.785086 1.768983 0.000000 6.082955 4.371171 2.112692 3.912471 7.543372 8.146686 6.074146 5.653801 9.651645 5.283344 3.354761 6.764747 10.450218 2.588284 1.095320 8.148508 7.880919 7.803371 8.058480 10.112171 9.915089 4.429202 6.976713 6.706553 7.721009 11.503986 10.419507 10.226137 3.547896 2.271871 3.063031 0.000000 4.571876 3.985731 2.108164 2.665113 6.422423 6.962341 5.058126 5.011174 8.420414 3.978750 2.690095 6.350356 9.206807 3.341027 1.095096 7.183728 6.624841 6.480986 7.042546 8.997697 8.569592 4.432478 6.737852 6.451301 7.154136 10.236669 9.307003 8.890357 4.082164 3.463874 3.946275 1.761161 0.000000 5.394019 3.722710 2.092992 3.376065 6.648148 6.970278 5.239396 4.853967 8.489478 4.569933 2.852178 5.938110 9.111850 3.023227 1.094902 7.333767 7.117068 6.555477 6.774335 9.018250 8.854035 3.858126 6.397756 5.737827 6.804758 10.191444 9.003933 8.836725 4.006219 3.301082 3.109542 1.772119 1.776364 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2409647 0.2815508 0.2502444</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.96504 -9.95485 -9.94585 -9.92395 -9.91196 -9.89675 -9.87899 -9.87452 -9.87409 -9.86680 -0.95616 -0.92423 -0.87279 -0.82171 -0.74533 -0.71269 -0.67912 -0.67161 -0.65865 -0.62625 -0.57190 -0.56307 -0.54976 -0.51306 -0.50624 -0.48012 -0.46178 -0.44958 -0.42492 -0.41315 -0.40860 -0.39225 -0.37982 -0.37502 -0.37367 -0.36853 -0.36600 -0.36271 -0.34809 -0.34531 -0.32817 -0.31954 -0.31642 -0.29023 -0.28906 -0.27676 -0.26850 -0.26164 -0.20467 -0.19043 -0.18687 -0.16918</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.03165 -0.03030 0.02887 0.07241 0.07353 0.08759 0.09117 0.09765 0.10467 0.11694 0.12047 0.12450 0.13116 0.13527 0.14736 0.14778 0.15947 0.16610 0.16652 0.17078 0.17746 0.17899 0.18531 0.19299 0.19402 0.20135 0.20787 0.21647 0.22087 0.22507 0.23694 0.23913 0.25259 0.26353 0.27003 0.27297 0.27734 0.28364 0.28550 0.29296 0.30514 0.31078 0.31458 0.31930 0.32771 0.33450 0.34847 0.35506 0.35708 0.36990 0.38024 0.39381 0.40188 0.41949 0.42701 0.43345 0.44648 0.45262 0.46380 0.48363 0.49097 0.51011 0.51824 0.52519 0.55994 0.57628 0.58165 0.59017 0.61139 0.63186 0.64772 0.66882 0.69665 0.70608 0.72812 0.75211 0.78291 0.80747 0.81837 0.83075 0.85552 0.85684 0.87064 0.90336 0.91053 0.91669 0.94945 0.96040 1.00296 1.02479 1.03343 1.04061 1.05196 1.06143 1.07486 1.07832 1.08846 1.10905 1.11287 1.12411 1.13283 1.13669 1.14052 1.17526 1.19054 1.19731 1.21677 1.25092 1.26934 1.28314 1.36933 1.38153 1.44602 1.47319 1.51407 1.76901 22.38755 22.45537 22.53096 22.54985 22.56665 22.58138 22.61677 22.63720 22.69123 22.70295 22.77187 31.46773 31.53447 31.57852 41.61719</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="188">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="188">-18.69786 -14.05408 -14.02816 -13.96784 -10.00929 -9.96504 -9.95485 -9.94585 -9.92395 -9.91196 -9.89675 -9.87899 -9.87452 -9.87409 -9.86680 -0.95616 -0.92423 -0.87279 -0.82171 -0.74533 -0.71269 -0.67912 -0.67161 -0.65865 -0.62625 -0.57190 -0.56307 -0.54976 -0.51306 -0.50624 -0.48012 -0.46178 -0.44958 -0.42492 -0.41315 -0.40860 -0.39225 -0.37982 -0.37502 -0.37367 -0.36853 -0.36600 -0.36271 -0.34809 -0.34531 -0.32817 -0.31954 -0.31642 -0.29023 -0.28906 -0.27676 -0.26850 -0.26164 -0.20467 -0.19043 -0.18687 -0.16918 -0.03165 -0.03030 0.02887 0.07241 0.07353 0.08759 0.09117 0.09765 0.10467 0.11694 0.12047 0.12450 0.13116 0.13527 0.14736 0.14778 0.15947 0.16610 0.16652 0.17078 0.17746 0.17899 0.18531 0.19299 0.19402 0.20135 0.20787 0.21647 0.22087 0.22507 0.23694 0.23913 0.25259 0.26353 0.27003 0.27297 0.27734 0.28364 0.28550 0.29296 0.30514 0.31078 0.31458 0.31930 0.32771 0.33450 0.34847 0.35506 0.35708 0.36990 0.38024 0.39381 0.40188 0.41949 0.42701 0.43345 0.44648 0.45262 0.46380 0.48363 0.49097 0.51011 0.51824 0.52519 0.55994 0.57628 0.58165 0.59017 0.61139 0.63186 0.64772 0.66882 0.69665 0.70608 0.72812 0.75211 0.78291 0.80747 0.81837 0.83075 0.85552 0.85684 0.87064 0.90336 0.91053 0.91669 0.94945 0.96040 1.00296 1.02479 1.03343 1.04061 1.05196 1.06143 1.07486 1.07832 1.08846 1.10905 1.11287 1.12411 1.13283 1.13669 1.14052 1.17526 1.19054 1.19731 1.21677 1.25092 1.26934 1.28314 1.36933 1.38153 1.44602 1.47319 1.51407 1.76901 22.38755 22.45537 22.53096 22.54985 22.56665 22.58138 22.61677 22.63720 22.69123 22.70295 22.77187 31.46773 31.53447 31.57852 41.61719</array>
                     <matrix cols="188"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 id="a12"
                                 x3="-0.416102"
                                 y3="2.691267"
                                 z3="-0.5616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.418571"
                                 y3="-0.109719"
                                 z3="1.346127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.185936"
                                 y3="1.194981"
                                 z3="0.571515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.109422"
                                 y3="-1.331077"
                                 z3="0.704404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.423852"
                                 y3="0.924518"
                                 z3="-1.491055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.311021"
                                 y3="-0.856157"
                                 z3="-1.410083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.706423"
                                 y3="-0.805288"
                                 z3="1.055882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.857868"
                                 y3="0.969282"
                                 z3="1.019596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.833078"
                                 y3="0.744484"
                                 z3="-0.575729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.677993"
                                 y3="-1.02312"
                                 z3="-0.492232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.989857"
                                 y3="2.053035"
                                 z3="0.045277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.120696"
                                 y3="3.21072"
                                 z3="-1.379528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.275331"
                                 y3="3.283398"
                                 z3="0.363766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.488085"
                                 y3="2.699982"
                                 z3="-0.801879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.487691"
                                 y3="-0.213198"
                                 z3="1.08335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.301822"
                                 y3="0.82308"
                                 z3="1.930094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.148954"
                                 y3="-0.954852"
                                 z3="2.006749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.185326"
                                 y3="1.772223"
                                 z3="-0.376966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.233853"
                                 y3="0.944403"
                                 z3="0.796256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.823153"
                                 y3="1.850285"
                                 z3="1.391672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.924537"
                                 y3="-1.479365"
                                 z3="-0.029498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.366247"
                                 y3="-2.134814"
                                 z3="0.59024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.533061"
                                 y3="-1.363981"
                                 z3="1.726354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13719999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h12H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,9,6,5,8,7,10,11,2,4,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:34O1NNN2CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s1s4s7;s2s3s4;s8;s9;s3;s3;s5;s5;s6;s6;s9;s9;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.070311 0.000000 4.701499 2.376648 0.000000 2.338617 2.391413 2.363270 0.000000 2.842512 3.835779 5.699480 3.852169 0.000000 3.420510 4.648048 6.442778 4.604477 1.554161 0.000000 2.414754 2.408479 4.188029 2.498026 1.514116 2.552195 0.000000 3.640164 1.413978 3.686524 2.835601 2.559482 3.440766 1.379230 0.000000 4.483245 6.119057 7.952656 6.022087 2.578551 1.545080 3.926470 4.833120 0.000000 1.272127 2.798405 3.664284 1.414171 2.562376 3.355267 1.499202 2.482366 4.687128 0.000000 3.540496 1.398617 1.389371 1.330324 4.310718 5.096367 2.800682 2.444960 6.590218 2.383712 0.000000 4.991736 2.456352 4.825652 4.336583 3.137447 3.842034 2.584739 1.511784 5.004030 3.928392 3.769991 0.000000 5.511807 7.135565 8.881278 7.018664 3.959045 2.571581 5.123029 5.935361 1.544070 5.770342 7.578273 6.042320 0.000000 6.018968 2.797967 1.467247 3.713878 6.565095 7.301300 5.071270 4.209823 8.818233 4.880440 2.497054 4.970069 9.723622 0.000000 4.952421 3.734304 1.473389 2.793878 6.577444 7.269702 5.121238 4.915954 8.744488 4.206950 2.471701 6.185660 9.627366 2.530708 0.000000 3.857420 4.149013 6.238840 4.636253 1.107324 2.190401 2.181218 2.766269 2.816930 3.463264 4.880358 2.831316 4.252950 6.929405 7.251995 0.000000 2.455762 4.498120 6.082933 4.000687 1.105869 2.164957 2.124877 3.369074 2.779948 2.619678 4.715811 4.110335 4.220275 7.095376 6.776334 1.786082 0.000000 2.894537 4.747174 6.199570 4.238644 2.173880 1.106882 2.745773 3.769967 2.180512 3.048404 4.913623 4.481932 2.814925 7.193073 6.845125 3.091757 2.497982 0.000000 4.164894 4.451507 6.383175 4.869367 2.192877 1.110275 2.818934 3.276954 2.184214 3.821169 5.102476 3.380478 2.797867 7.061650 7.343987 2.548282 3.087816 1.781390 0.000000 5.182416 6.328386 8.355542 6.554751 2.801127 2.182457 4.230558 4.952417 1.110082 5.234583 6.982701 4.826990 2.183116 9.102842 9.269035 2.583525 3.101446 3.096225 2.548931 0.000000 4.235945 6.537007 8.211169 6.099825 2.800759 2.173386 4.186721 5.292002 1.108510 4.703183 6.842839 5.653777 2.182274 9.198955 8.873863 3.141989 2.544186 2.516187 3.093242 1.776359 0.000000 5.090066 1.020060 2.578457 3.307316 4.652109 5.412721 3.320177 2.099678 6.858263 3.818305 2.112542 2.562085 7.826526 2.415771 4.047125 4.807774 5.392497 5.589846 5.062041 6.974983 7.362871 0.000000 5.652333 2.765544 4.992832 4.811139 3.893623 4.811142 3.303635 2.175196 5.884718 4.553817 4.098801 1.107696 7.009849 4.939226 6.393796 3.422556 4.738531 5.481984 4.433022 5.591806 6.460659 2.619936 0.000000 5.627149 2.750568 4.977820 4.794087 3.895221 4.246071 3.305913 2.172191 5.432993 4.536988 4.082792 1.107582 6.239486 4.930269 6.374597 3.690640 4.942316 4.806931 3.529128 5.301112 6.217899 2.597365 1.789187 0.000000 5.083995 3.395648 5.766970 4.925478 2.700685 3.301350 2.730528 2.163484 4.218895 4.216580 4.596883 1.098615 5.287444 6.028744 7.060482 2.122003 3.700440 4.150005 2.861712 3.881249 4.912523 3.637621 1.784015 1.780414 0.000000 6.363433 8.147233 9.927054 8.009354 4.777423 3.536380 6.061005 6.899327 2.204714 6.713512 8.604637 6.928633 1.105793 10.778277 10.662648 4.943353 4.906645 3.827441 3.818106 2.531293 2.532476 8.836414 7.839628 7.165012 6.085784 0.000000 6.041995 7.052992 8.885750 7.241098 4.282767 2.839570 5.301179 5.882413 2.198844 6.096074 7.628786 5.793869 1.106689 9.591747 9.732124 4.471830 4.787641 3.186208 2.612143 2.550500 3.108903 7.631114 6.786614 5.811382 5.052824 1.788053 0.000000 5.248532 7.243559 8.751879 6.831467 4.281443 2.833224 5.266516 6.173594 2.195640 5.644738 7.502331 6.503113 1.106057 9.686168 9.357092 4.815894 4.442785 2.625352 3.150529 3.107525 2.543888 7.991080 7.522504 6.664409 5.886268 1.787437 1.786137 0.000000 6.307189 2.808562 2.150580 4.100600 6.552159 7.455149 5.112103 4.128231 8.919035 5.122567 2.849061 4.695942 9.937081 1.110326 3.287186 6.755815 7.083660 7.496187 7.225073 9.078952 9.294388 2.253271 4.426694 4.767578 5.764449 10.953890 9.809657 10.012383 0.000000 6.797666 3.877297 2.096259 4.459282 7.590579 8.313839 6.083658 5.291081 9.838793 5.739454 3.384155 6.067726 10.718566 1.100648 2.539801 7.992036 8.064432 8.134913 8.094841 10.161959 10.187052 3.509494 6.001216 6.000755 7.128852 11.782064 10.597205 10.624271 1.777961 0.000000 6.324195 2.847973 2.152960 4.120825 6.598767 7.145523 5.160605 4.176555 8.669148 5.150450 2.872916 4.742764 9.447389 1.110717 3.267316 6.942063 7.266550 7.056925 6.749123 8.945602 9.169244 2.283607 4.820634 4.461836 5.808863 10.519816 9.198382 9.420500 1.807026 1.779106 0.000000 5.630312 4.374144 2.133636 3.542350 7.266142 8.105463 5.818515 5.578890 9.551368 4.921741 3.199611 6.797039 10.523695 2.838815 1.106803 7.868521 7.392409 7.737182 8.225710 10.022721 9.624493 4.593015 6.848092 7.062379 7.693194 11.536054 10.663943 10.290609 3.352609 2.579185 3.784090 0.000000 4.111408 3.884863 2.087729 2.245990 6.092135 6.753481 4.734519 4.831392 8.166833 3.579696 2.491423 6.238907 9.046844 3.429253 1.100607 6.871430 6.153668 6.233922 6.968455 8.768054 8.192521 4.441791 6.556548 6.532182 6.991264 10.051659 9.256336 8.712488 4.107470 3.607210 4.090485 1.800544 0.000000 5.640242 4.373045 2.133246 3.557988 7.282157 7.796147 5.836555 5.585450 9.292435 4.936189 3.205473 6.795145 10.037565 2.828858 1.106768 7.999224 7.545633 7.291899 7.782638 9.872678 9.480602 4.579291 7.074133 6.824619 7.691681 11.099311 10.077186 9.694710 3.792183 2.585504 3.308700 1.802661 1.801775 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1963129 0.2758947 0.2409403</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= 181 181 181 181 181 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8256 NPrTT= 41413 LenC2= 7424 LenP2D= 24205.</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= 188 RedAO= T EigKep= 1.20D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 181 181 181 181 181 MxSgAt= 34 MxSgA2= 34.</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">-668.721237768859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.824225001837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.897012767023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.763799956279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.939574954443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.140074208956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.376274252677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.146231308849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006157099892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.147685905196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001454596347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148310560651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000624655455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148702891491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000392330841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148844193979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141302487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148869637119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025443140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148874033427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004396308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148815878786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058154641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148816052150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148816104701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148816170611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148816177876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148816178335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148816178379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.148816178398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-669.148816178</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.668808642740e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.596954848857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.241672774314e+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=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   939524096 MDV=   781572930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572930 LenY=   781537145</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=  17766 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">1.51954164e+00 3.01813722e+00 7.14783085e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028189509 -0.051691813 -0.011502861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002441394 0.018075065 -0.001127925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018679427 -0.005676732 -0.006800370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013234016 -0.016554636 0.004651488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006371605 0.009521344 -0.003288838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006810889 -0.002604111 -0.003466682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001873960 -0.034072520 -0.011566622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021848267 0.019912800 -0.002682813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000882354 -0.000947681 0.004767813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004576047 0.044558962 0.008460582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008239932 0.003638049 0.000443046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002046769 0.001028170 0.000025650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006167284 -0.000469338 0.000618721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001635976 0.006279409 0.000084162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002091579 -0.014258980 0.002377407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003224403 0.008614777 -0.001696697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003000412 -0.007973211 0.001077646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002566850 -0.005161624 0.002235113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001923447 0.005843971 0.005010592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000847890 0.006399270 -0.005840724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000127997 -0.005025840 -0.005807462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007140549 0.002205123 0.003571961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002598522 0.006470872 -0.005116230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002211400 0.005033904 0.006320225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003592395 -0.002969442 -0.001201035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008276541 -0.000204935 0.000830835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000808947 0.005238403 0.005431919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000945221 -0.005576430 0.004443979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003217744 0.001913675 -0.004540198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004084558 -0.003224743 0.001081962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004529580 0.013374315 0.006578813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004860139 0.002588009 -0.002645679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004590652 -0.003520307 -0.001694959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000697017 -0.000763774 0.010967179</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051691813</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010391319</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-669.172013287781</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.172067505281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054217500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.172067090579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000414702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171990963341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076127238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171991171393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171991257957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171991414652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171991434405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171991434930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171991435241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171991435258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171991435261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-669.171991435</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.658381764958e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.567005258012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.227425448936e+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=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   939524096 MDV=   781572930</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572930 LenY=   781537145</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-18.698875 -14.057301 -14.042055 -13.969050 -10.015118 -9.968909 -9.963389 -9.955957 -9.923088 -9.916456 -9.904396 -9.883874 -9.878980 -9.877248 -9.871179 -0.939163 -0.900919 -0.864393 -0.806568 -0.739576 -0.703545 -0.678073 -0.666396 -0.651320 -0.620409 -0.568100 -0.557352 -0.544997 -0.511060 -0.501339 -0.477143 -0.455378 -0.440074 -0.423461 -0.406964 -0.401733 -0.391158 -0.376895 -0.372699 -0.370706 -0.367559 -0.363364 -0.359805 -0.347191 -0.342801 -0.322584 -0.314777 -0.308573 -0.290540 -0.287143 -0.273243 -0.266286 -0.264382 -0.203178 -0.191179 -0.186502 -0.168575 -0.042490 -0.022513 0.026085 0.062644 0.070990 0.086289 0.086581 0.086905 0.098478 0.111068 0.118738 0.124456 0.130655 0.131171 0.135836 0.144614 0.146287 0.163696 0.164707 0.167049 0.175162 0.180175 0.186264 0.187897 0.189696 0.198895 0.201781 0.207517 0.213952 0.217992 0.230650 0.235855 0.248049 0.253768 0.262541 0.266338 0.272318 0.276248 0.285112 0.285784 0.291128 0.299377 0.305626 0.318133 0.321565 0.331028 0.334264 0.341648 0.347728 0.361456 0.379838 0.392931 0.405347 0.408039 0.415297 0.426146 0.429295 0.443263 0.446245 0.461873 0.481709 0.497842 0.504458 0.508473 0.553080 0.561104 0.570439 0.573726 0.608061 0.626716 0.632741 0.652254 0.687219 0.717678 0.722789 0.744508 0.780217 0.816067 0.830515 0.833902 0.845566 0.857529 0.879484 0.899445 0.903761 0.913087 0.946718 0.957807 1.001682 1.012983 1.023934 1.034808 1.040046 1.049341 1.065816 1.073324 1.092565 1.097204 1.110604 1.116301 1.133948 1.144832 1.154488 1.165277 1.176632 1.199205 1.214604 1.259548 1.265072 1.295236 1.351508 1.380889 1.450391 1.479430 1.499175 1.768909 22.368382 22.437892 22.518293 22.546289 22.556563 22.578733 22.615785 22.632683 22.679815 22.690964 22.748105 31.463185 31.518044 31.575184 41.613220</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.658381764958D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3052.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T11:37:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.219389 -0.417480 -0.139772 0.028223 -0.537171 -0.374967 0.071565 0.264087 -0.357063 -0.083819 0.158708 -0.819193 -0.705238 -0.675867 -0.628304 0.187938 0.258500 0.242445 0.186850 0.191149 0.214391 0.329336 0.246389 0.233967 0.270178 0.216879 0.206406 0.218905 0.247319 0.247366 0.210665 0.212758 0.289663 0.224579</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13251 0.85919 0.97134 0.86353 1.22959 1.11415 1.03013 0.38988 0.27875 0.38657 1.15908 0.83118 0.82090 0.74613 0.99525 0.97879 1.16285 0.15571 0.14933 0.45839 1.15909 0.83124 0.81066 0.68649 0.94832 0.94266 1.20716 0.09122 0.04910 0.42010 1.15963 0.83043 0.87535 0.71551 0.96554 1.06359 0.93887 0.02868 0.17767 0.31725 1.17424 0.81415 0.71951 0.69951 0.84942 0.94433 0.88532 0.08470 0.20777 0.14650 1.17433 0.81422 0.72691 0.61462 0.85565 0.92233 0.86756 0.05376 0.21344 0.12342 1.17436 0.81392 0.74719 0.45379 0.90260 0.88980 0.80041 -0.03114 -0.07179 0.21356 1.17441 0.81396 0.75792 0.34643 0.79954 0.94388 0.80429 -0.06895 -0.04678 0.20232 1.17431 0.81429 0.72507 0.60624 0.85687 0.91742 0.87569 0.06958 0.19294 0.11150 1.17451 0.81398 0.78555 0.29496 0.85104 0.89068 0.75436 0.13781 0.15778 0.20218 1.17438 0.81445 0.77923 0.16507 0.86366 0.86519 0.81806 -0.03645 0.14070 0.17042 1.17416 0.81429 0.72173 0.72201 0.94361 0.87282 0.92571 0.25747 0.17181 0.20618 1.17426 0.81436 0.72492 0.68489 0.90082 0.91617 0.88157 0.20069 0.23537 0.16678 1.17424 0.81441 0.73078 0.71447 0.91018 0.83681 0.94650 0.21064 0.12463 0.20845 1.17425 0.81437 0.73246 0.71341 0.93256 0.81750 0.93813 0.19629 0.12958 0.19137 0.51526 0.30108 0.50672 0.25096 0.51171 0.24980 0.51451 0.30401 0.51468 0.29999 0.51348 0.27825 0.49639 0.17458 0.50687 0.25497 0.50688 0.25498 0.50944 0.22535 0.51149 0.27460 0.51130 0.28377 0.51063 0.27161 0.51016 0.25784 0.51055 0.23601 0.51007 0.25736 0.51176 0.26603 0.49904 0.18406 0.51185 0.26662</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.255632 -0.457602 -0.146032 -0.072513 -0.525455 -0.366255 0.107305 0.272973 -0.343917 -0.062852 0.245296 -0.809791 -0.699836 -0.671108 -0.639908 0.183660 0.242327 0.238480 0.181474 0.185323 0.208269 0.329033 0.238160 0.238133 0.265213 0.213907 0.204926 0.217765 0.231994 0.253443 0.232576 0.222207 0.316900 0.221536</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">1.77361197e+00 3.08782813e+00 2.60574461e-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">4.5081 7.8485 0.6623</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.0752</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.5676 -95.6922 -92.5600</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5072 3.9831 -1.7678</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.7056 -9.4189 -6.2868 3.5072 3.9831 -1.7678</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">119.7637 30.8201 -24.4346 24.3482 4.2695 2.1686 10.9676 -5.8119 -5.3932 1.6959</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4583.4688 -1050.6878 -350.7475 32.6889 94.8595 -1.4342 26.4834 6.8797 37.5274 -953.9961 -893.0342 -216.1691 8.0709 2.4738 0.4204</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">-669.1719914</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.13E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.25E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.676763,-7.0027034,-4.6740595,2.6075298,2.9613394,-1.3143306</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H19N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.773612 3.0878281 0.2605745</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.63939552"
                        y3="-2.2897737"
                        z3="-0.32326436">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000031329 -0.000073856 0.000034876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000054756 0.000062403 -0.000003914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000117777 -0.000021899 -0.000029697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000105412 -0.000020465 -0.000040387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006605 0.000026534 -0.000065993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017974 -0.000006083 0.000050909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000073248 -0.000140201 0.000075061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000041412 0.000065361 -0.000052511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001011 0.000004853 0.000028786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000085900 0.000197781 -0.000059922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000043580 -0.000084192 0.000141555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014791 -0.000021293 0.000006270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014099 0.000004426 -0.000017239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023115 0.000004080 -0.000068639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020848 0.000010420 -0.000016144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003154 -0.000001355 0.000026109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008449 -0.000009303 0.000010811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004438 0.000000625 -0.000007946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002480 0.000002253 -0.000001509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001786 0.000002289 -0.000000591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001923 -0.000002095 0.000002686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016276 -0.000011869 -0.000018865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009842 0.000004152 0.000006541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009050 -0.000005602 0.000001162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003639 0.000001387 -0.000014774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002908 0.000001187 0.000007446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003890 0.000003924 0.000010652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004688 0.000002566 0.000012375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005235 -0.000012997 -0.000006373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002044 0.000002400 0.000025075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009677 -0.000007368 -0.000005477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000022193 0.000009458 0.000009292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000032736 0.000009994 -0.000027802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005567 0.000002485 -0.000011821</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.45779096"
                        y3="1.18791942"
                        z3="-0.04960746"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.41887786"
                        y3="-0.05140189"
                        z3="0.46680197"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.39430971"
                        y3="-1.20019097"
                        z3="0.05881343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.12618949"
                        y3="0.07611312"
                        z3="-0.84470133"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.02301131"
                        y3="0.04677733"
                        z3="0.42426147"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64971382"
                        y3="0.11758922"
                        z3="-0.51176385"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.08695511"
                        y3="1.27665805"
                        z3="-0.38467026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.52462102"
                        y3="-0.09069633"
                        z3="0.08730074"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.01593602"
                        y3="-1.20142388"
                        z3="-0.25735963"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.06516414"
                        y3="-0.05535877"
                        z3="0.15407795"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4161024"
                        y3="2.69126706"
                        z3="-0.56159991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.41857053"
                        y3="-0.10971906"
                        z3="1.34612691"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.18593637"
                        y3="1.19498109"
                        z3="0.57151535"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.10942246"
                        y3="-1.33107678"
                        z3="0.70440386"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.42385231"
                        y3="0.92451777"
                        z3="-1.49105525"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.31102128"
                        y3="-0.85615679"
                        z3="-1.41008304"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.7064231"
                        y3="-0.80528789"
                        z3="1.05588208"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.85786837"
                        y3="0.96928229"
                        z3="1.01959569"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.83307789"
                        y3="0.74448449"
                        z3="-0.57572938"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.67799308"
                        y3="-1.02312021"
                        z3="-0.49223176"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.98985668"
                        y3="2.0530348"
                        z3="0.04527689"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.12069636"
                        y3="3.21072032"
                        z3="-1.37952762"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.27533121"
                        y3="3.28339845"
                        z3="0.36376562"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.48808474"
                        y3="2.69998175"
                        z3="-0.80187855"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.48769051"
                        y3="-0.21319845"
                        z3="1.08334951"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.30182226"
                        y3="0.82307979"
                        z3="1.93009377"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.14895372"
                        y3="-0.95485161"
                        z3="2.00674853"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.18532599"
                        y3="1.77222276"
                        z3="-0.37696577"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.23385272"
                        y3="0.94440258"
                        z3="0.79625619"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.8231532"
                        y3="1.8502855"
                        z3="1.39167164"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.92453736"
                        y3="-1.47936454"
                        z3="-0.02949832"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.36624697"
                        y3="-2.13481355"
                        z3="0.59024044"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.53306064"
                        y3="-1.36398137"
                        z3="1.72635445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13719999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h12H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,9,6,5,8,7,10,11,2,4,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:34O1NNN2CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s1s4s7;s2s3s4;s8;s9;s3;s3;s5;s5;s6;s6;s9;s9;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021290</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H19N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6394"
                        y3="-2.28977"
                        z3="-0.32326"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.45779"
                        y3="1.18792"
                        z3="-0.04961"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.41888"
                        y3="-0.0514"
                        z3="0.4668"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.39431"
                        y3="-1.20019"
                        z3="0.05881"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.12619"
                        y3="0.07611"
                        z3="-0.8447"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.02301"
                        y3="0.04678"
                        z3="0.42426"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64971"
                        y3="0.11759"
                        z3="-0.51176"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.08696"
                        y3="1.27666"
                        z3="-0.38467"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.52462"
                        y3="-0.0907"
                        z3="0.0873"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.01594"
                        y3="-1.20142"
                        z3="-0.25736"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.06516"
                        y3="-0.05536"
                        z3="0.15408"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4161"
                        y3="2.69127"
                        z3="-0.5616"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.41857"
                        y3="-0.10972"
                        z3="1.34613"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.18594"
                        y3="1.19498"
                        z3="0.57152"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.10942"
                        y3="-1.33108"
                        z3="0.7044"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.42385"
                        y3="0.92452"
                        z3="-1.49106"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.31102"
                        y3="-0.85616"
                        z3="-1.41008"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.70642"
                        y3="-0.80529"
                        z3="1.05588"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.85787"
                        y3="0.96928"
                        z3="1.0196"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.83308"
                        y3="0.74448"
                        z3="-0.57573"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.67799"
                        y3="-1.02312"
                        z3="-0.49223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.98986"
                        y3="2.05303"
                        z3="0.04528"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1207"
                        y3="3.21072"
                        z3="-1.37953"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.27533"
                        y3="3.2834"
                        z3="0.36377"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.48809"
                        y3="2.69998"
                        z3="-0.80188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.48769"
                        y3="-0.2132"
                        z3="1.08335"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.30182"
                        y3="0.82308"
                        z3="1.93009"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.14895"
                        y3="-0.95485"
                        z3="2.00675"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.18533"
                        y3="1.77222"
                        z3="-0.37697"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.23385"
                        y3="0.9444"
                        z3="0.79626"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.82315"
                        y3="1.85029"
                        z3="1.39167"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.92454"
                        y3="-1.47937"
                        z3="-0.0295"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.36625"
                        y3="-2.13481"
                        z3="0.59024"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.53306"
                        y3="-1.36398"
                        z3="1.72635"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C 11 H 19 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13719999999995</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/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h12H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,9,6,5,8,7,10,11,2,4,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:34O1NNN2CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s1s4s7;s2s3s4;s8;s9;s3;s3;s5;s5;s6;s6;s9;s9;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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-21015.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=000021290-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">000021290</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000310 0.000079 0.145692 0.029730</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.306482e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1004.5696454036</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.639396"
                                 y3="-2.289774"
                                 z3="-0.323264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.457791"
                                 y3="1.187919"
                                 z3="-0.049607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.418878"
                                 y3="-0.051402"
                                 z3="0.466802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.39431"
                                 y3="-1.200191"
                                 z3="0.058813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.126189"
                                 y3="0.076113"
                                 z3="-0.844701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.023011"
                                 y3="0.046777"
                                 z3="0.424261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.649714"
                                 y3="0.117589"
                                 z3="-0.511764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.086955"
                                 y3="1.276658"
                                 z3="-0.38467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.524621"
                                 y3="-0.090696"
                                 z3="0.087301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.015936"
                                 y3="-1.201424"
                                 z3="-0.25736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.065164"
                                 y3="-0.055359"
                                 z3="0.154078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.416102"
                                 y3="2.691267"
                                 z3="-0.5616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.418571"
                                 y3="-0.109719"
                                 z3="1.346127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.185936"
                                 y3="1.194981"
                                 z3="0.571515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.109422"
                                 y3="-1.331077"
                                 z3="0.704404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.423852"
                                 y3="0.924518"
                                 z3="-1.491055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.311021"
                                 y3="-0.856157"
                                 z3="-1.410083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.706423"
                                 y3="-0.805288"
                                 z3="1.055882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.857868"
                                 y3="0.969282"
                                 z3="1.019596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.833078"
                                 y3="0.744484"
                                 z3="-0.575729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.677993"
                                 y3="-1.02312"
                                 z3="-0.492232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.989857"
                                 y3="2.053035"
                                 z3="0.045277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.120696"
                                 y3="3.21072"
                                 z3="-1.379528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.275331"
                                 y3="3.283398"
                                 z3="0.363766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.488085"
                                 y3="2.699982"
                                 z3="-0.801879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.487691"
                                 y3="-0.213198"
                                 z3="1.08335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.301822"
                                 y3="0.82308"
                                 z3="1.930094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.148954"
                                 y3="-0.954852"
                                 z3="2.006749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.185326"
                                 y3="1.772223"
                                 z3="-0.376966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.233853"
                                 y3="0.944403"
                                 z3="0.796256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.823153"
                                 y3="1.850285"
                                 z3="1.391672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.924537"
                                 y3="-1.479365"
                                 z3="-0.029498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.366247"
                                 y3="-2.134814"
                                 z3="0.59024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.533061"
                                 y3="-1.363981"
                                 z3="1.726354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13719999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h12H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,9,6,5,8,7,10,11,2,4,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:34O1NNN2CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s1s4s7;s2s3s4;s8;s9;s3;s3;s5;s5;s6;s6;s9;s9;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.070311 0.000000 4.701500 2.376648 0.000000 2.338618 2.391413 2.363270 0.000000 2.842511 3.835779 5.699480 3.852169 0.000000 3.420509 4.648047 6.442778 4.604477 1.554160 0.000000 2.414754 2.408479 4.188029 2.498026 1.514115 2.552194 0.000000 3.640164 1.413978 3.686524 2.835601 2.559481 3.440765 1.379230 0.000000 4.483244 6.119057 7.952656 6.022087 2.578552 1.545080 3.926470 4.833120 0.000000 1.272128 2.798404 3.664284 1.414172 2.562376 3.355266 1.499202 2.482366 4.687128 0.000000 3.540496 1.398617 1.389372 1.330324 4.310717 5.096367 2.800682 2.444960 6.590218 2.383712 0.000000 4.991737 2.456352 4.825652 4.336583 3.137447 3.842034 2.584739 1.511783 5.004030 3.928392 3.769991 0.000000 5.511807 7.135565 8.881279 7.018665 3.959045 2.571582 5.123029 5.935361 1.544070 5.770343 7.578273 6.042321 0.000000 6.018968 2.797967 1.467247 3.713878 6.565094 7.301299 5.071270 4.209823 8.818233 4.880440 2.497054 4.970068 9.723622 0.000000 4.952421 3.734303 1.473389 2.793878 6.577443 7.269702 5.121237 4.915954 8.744487 4.206950 2.471701 6.185660 9.627366 2.530708 0.000000 3.857420 4.149013 6.238839 4.636253 1.107325 2.190401 2.181218 2.766269 2.816931 3.463264 4.880357 2.831316 4.252951 6.929404 7.251994 0.000000 2.455761 4.498120 6.082933 4.000687 1.105869 2.164957 2.124876 3.369074 2.779949 2.619677 4.715811 4.110336 4.220276 7.095375 6.776333 1.786083 0.000000 2.894537 4.747174 6.199570 4.238644 2.173880 1.106882 2.745773 3.769967 2.180513 3.048404 4.913623 4.481932 2.814925 7.193073 6.845125 3.091757 2.497982 0.000000 4.164893 4.451506 6.383175 4.869367 2.192877 1.110275 2.818934 3.276954 2.184214 3.821169 5.102475 3.380478 2.797868 7.061649 7.343986 2.548282 3.087816 1.781390 0.000000 5.182415 6.328386 8.355542 6.554751 2.801127 2.182457 4.230558 4.952417 1.110081 5.234582 6.982701 4.826991 2.183116 9.102842 9.269034 2.583525 3.101446 3.096225 2.548931 0.000000 4.235945 6.537007 8.211169 6.099825 2.800759 2.173385 4.186721 5.292001 1.108511 4.703183 6.842839 5.653777 2.182274 9.198955 8.873863 3.141989 2.544186 2.516187 3.093242 1.776358 0.000000 5.090067 1.020060 2.578457 3.307316 4.652109 5.412721 3.320178 2.099679 6.858263 3.818305 2.112542 2.562085 7.826527 2.415770 4.047125 4.807774 5.392497 5.589846 5.062041 6.974984 7.362871 0.000000 5.652333 2.765545 4.992833 4.811138 3.893622 4.811142 3.303635 2.175196 5.884718 4.553817 4.098802 1.107696 7.009849 4.939226 6.393796 3.422555 4.738530 5.481984 4.433022 5.591806 6.460659 2.619936 0.000000 5.627148 2.750567 4.977820 4.794087 3.895221 4.246071 3.305913 2.172191 5.432993 4.536988 4.082791 1.107582 6.239487 4.930269 6.374596 3.690639 4.942316 4.806931 3.529128 5.301112 6.217899 2.597365 1.789188 0.000000 5.083996 3.395649 5.766971 4.925479 2.700685 3.301350 2.730529 2.163485 4.218895 4.216580 4.596883 1.098616 5.287445 6.028744 7.060482 2.122003 3.700441 4.150005 2.861713 3.881249 4.912523 3.637622 1.784015 1.780414 0.000000 6.363433 8.147233 9.927055 8.009355 4.777424 3.536381 6.061005 6.899328 2.204714 6.713513 8.604638 6.928634 1.105793 10.778277 10.662648 4.943354 4.906646 3.827442 3.818107 2.531293 2.532477 8.836415 7.839628 7.165012 6.085784 0.000000 6.041995 7.052992 8.885750 7.241098 4.282767 2.839570 5.301179 5.882413 2.198844 6.096074 7.628786 5.793869 1.106690 9.591746 9.732123 4.471830 4.787641 3.186209 2.612143 2.550499 3.108903 7.631114 6.786614 5.811382 5.052824 1.788053 0.000000 5.248532 7.243559 8.751880 6.831468 4.281444 2.833225 5.266517 6.173594 2.195641 5.644739 7.502331 6.503114 1.106058 9.686168 9.357092 4.815895 4.442786 2.625352 3.150530 3.107525 2.543889 7.991081 7.522504 6.664410 5.886269 1.787438 1.786137 0.000000 6.307190 2.808562 2.150580 4.100600 6.552159 7.455149 5.112103 4.128231 8.919035 5.122567 2.849061 4.695942 9.937082 1.110326 3.287186 6.755815 7.083660 7.496187 7.225073 9.078952 9.294388 2.253271 4.426694 4.767577 5.764450 10.953890 9.809657 10.012383 0.000000 6.797667 3.877297 2.096259 4.459282 7.590579 8.313839 6.083658 5.291081 9.838794 5.739455 3.384155 6.067726 10.718567 1.100649 2.539801 7.992036 8.064433 8.134913 8.094841 10.161959 10.187053 3.509493 6.001217 6.000754 7.128853 11.782065 10.597205 10.624271 1.777961 0.000000 6.324195 2.847973 2.152960 4.120825 6.598767 7.145522 5.160605 4.176555 8.669148 5.150450 2.872915 4.742763 9.447389 1.110717 3.267316 6.942062 7.266550 7.056925 6.749122 8.945602 9.169244 2.283607 4.820635 4.461835 5.808864 10.519816 9.198381 9.420500 1.807026 1.779106 0.000000 5.630312 4.374144 2.133636 3.542349 7.266141 8.105463 5.818515 5.578890 9.551368 4.921741 3.199610 6.797038 10.523695 2.838816 1.106803 7.868521 7.392408 7.737182 8.225710 10.022720 9.624493 4.593015 6.848092 7.062379 7.693194 11.536055 10.663943 10.290609 3.352610 2.579185 3.784090 0.000000 4.111408 3.884863 2.087729 2.245990 6.092135 6.753481 4.734519 4.831392 8.166833 3.579696 2.491423 6.238907 9.046845 3.429253 1.100607 6.871430 6.153668 6.233922 6.968455 8.768054 8.192521 4.441792 6.556548 6.532182 6.991265 10.051660 9.256337 8.712489 4.107471 3.607211 4.090485 1.800543 0.000000 5.640243 4.373044 2.133246 3.557988 7.282157 7.796147 5.836555 5.585450 9.292435 4.936189 3.205473 6.795144 10.037566 2.828858 1.106768 7.999224 7.545633 7.291900 7.782638 9.872678 9.480603 4.579291 7.074133 6.824618 7.691681 11.099312 10.077186 9.694711 3.792183 2.585504 3.308699 1.802660 1.801775 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H19N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.607838"
                                 y3="-2.292295"
                                 z3="-0.662897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.515344"
                                 y3="1.1220"
                                 z3="-0.028768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.469763"
                                 y3="-0.178544"
                                 z3="0.341755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.435263"
                                 y3="-1.263492"
                                 z3="-0.176649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.079946"
                                 y3="0.125684"
                                 z3="-0.920084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.971383"
                                 y3="-0.0336"
                                 z3="0.343001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.601767"
                                 y3="0.121415"
                                 z3="-0.592191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.143722"
                                 y3="1.255256"
                                 z3="-0.345357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.475401"
                                 y3="-0.124174"
                                 z3="0.000946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.055543"
                                 y3="-1.221663"
                                 z3="-0.484064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.114698"
                                 y3="-0.139956"
                                 z3="0.037351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.349978"
                                 y3="2.68399"
                                 z3="-0.367043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.363937"
                                 y3="-0.272137"
                                 z3="1.255044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.246166"
                                 y3="1.044303"
                                 z3="0.575541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.152174"
                                 y3="-1.480875"
                                 z3="0.437267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.374365"
                                 y3="1.040464"
                                 z3="-1.470232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.273917"
                                 y3="-0.739336"
                                 z3="-1.581191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.658131"
                                 y3="-0.950564"
                                 z3="0.878011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.79704"
                                 y3="0.818631"
                                 z3="1.032942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.780781"
                                 y3="0.779317"
                                 z3="-0.567144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.637976"
                                 y3="-0.988039"
                                 z3="-0.674408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.053993"
                                 y3="1.968401"
                                 z3="0.15558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.18693"
                                 y3="3.284579"
                                 z3="-1.127314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.200921"
                                 y3="3.172531"
                                 z3="0.615732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.422914"
                                 y3="2.725537"
                                 z3="-0.599506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.434911"
                                 y3="-0.339741"
                                 z3="0.988172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.237962"
                                 y3="0.591869"
                                 z3="1.935035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.097477"
                                 y3="-1.185008"
                                 z3="1.819872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.245526"
                                 y3="1.719915"
                                 z3="-0.305579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.29324"
                                 y3="0.764119"
                                 z3="0.766752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.891677"
                                 y3="1.610277"
                                 z3="1.463068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.962982"
                                 y3="-1.55502"
                                 z3="-0.312471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.402777"
                                 y3="-2.262784"
                                 z3="0.241412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.580043"
                                 y3="-1.625986"
                                 z3="1.447616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13719999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h12H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,9,6,5,8,7,10,11,2,4,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:34O1NNN2CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s1s4s7;s2s3s4;s8;s9;s3;s3;s5;s5;s6;s6;s9;s9;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1963129 0.2758947 0.2409403</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= 8256 NPrTT= 41413 LenC2= 7424 LenP2D= 24205.</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= 188 RedAO= T EigKep= 1.20D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 181 181 181 181 181 MxSgAt= 34 MxSgA2= 34.</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">-668.758316391351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.770685547267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.987630844085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.776461663526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.005776116260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.161890545193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.385428881666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.167915035392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006024490199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.170205430611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002290395219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.170980741602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000775310991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171657698971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000676957370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171872433845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214734874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171932385943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059952097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171940747198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008361255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171965620558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024873360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171965756527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171965902089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171965969082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171965981802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171965983805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171965983844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171965983885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.171965983880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-669.171965984</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.658379821076e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.567004831022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.227425237527e+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=161327023.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127222 IEndB=      127222 NGot=   939524096 MDV=   781572614</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572614 LenY=   781536829</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=  17766 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523564 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=161209758.</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= 17766 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 2.94D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.07D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 1.91D-01 4.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 7.61D-05 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 6.15D-09 7.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 6.40D-13 1.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 3.61D-16 2.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 466 with 105 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 149.63 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">202.704 10.332 147.728 12.029 3.220 98.446</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">310.045 61.159 311.158 34.991 20.497 160.310</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">PT1836S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T11:45:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.69888 -14.05731 -14.04206 -13.96907 -10.01513 -9.96892 -9.96339 -9.95596 -9.92309 -9.91646 -9.90440 -9.88387 -9.87898 -9.87725 -9.87118 -0.93917 -0.90092 -0.86439 -0.80657 -0.73957 -0.70354 -0.67807 -0.66640 -0.65132 -0.62041 -0.56810 -0.55735 -0.54500 -0.51106 -0.50134 -0.47715 -0.45538 -0.44008 -0.42346 -0.40697 -0.40173 -0.39116 -0.37690 -0.37270 -0.37071 -0.36756 -0.36337 -0.35980 -0.34719 -0.34280 -0.32258 -0.31478 -0.30857 -0.29054 -0.28714 -0.27324 -0.26629 -0.26438 -0.20319 -0.19118 -0.18650 -0.16858</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.04249 -0.02251 0.02608 0.06264 0.07099 0.08629 0.08658 0.08690 0.09847 0.11106 0.11874 0.12445 0.13066 0.13116 0.13583 0.14461 0.14628 0.16369 0.16467 0.16704 0.17516 0.18017 0.18625 0.18789 0.18968 0.19888 0.20178 0.20751 0.21395 0.21799 0.23062 0.23585 0.24803 0.25372 0.26252 0.26633 0.27225 0.27622 0.28508 0.28577 0.29108 0.29936 0.30560 0.31812 0.32149 0.33101 0.33425 0.34163 0.34771 0.36145 0.37979 0.39293 0.40535 0.40807 0.41525 0.42614 0.42930 0.44325 0.44622 0.46187 0.48170 0.49783 0.50445 0.50847 0.55306 0.56110 0.57043 0.57371 0.60799 0.62670 0.63274 0.65224 0.68721 0.71767 0.72281 0.74451 0.78019 0.81607 0.83046 0.83389 0.84555 0.85753 0.87948 0.89943 0.90376 0.91305 0.94671 0.95781 1.00168 1.01298 1.02394 1.03481 1.04004 1.04935 1.06580 1.07332 1.09256 1.09720 1.11061 1.11630 1.13393 1.14479 1.15448 1.16527 1.17659 1.19915 1.21461 1.25956 1.26507 1.29523 1.35149 1.38087 1.45036 1.47939 1.49918 1.76891 22.36837 22.43788 22.51829 22.54629 22.55656 22.57873 22.61578 22.63268 22.67981 22.69096 22.74810 31.46318 31.51804 31.57517 41.61322</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.255639 -0.457482 -0.146097 -0.072319 -0.525458 -0.366104 0.107462 0.272882 -0.343989 -0.062864 0.244947 -0.809850 -0.699782 -0.671048 -0.639975 0.183649 0.242308 0.238465 0.181425 0.185334 0.208273 0.329029 0.238175 0.238144 0.265222 0.213899 0.204916 0.217754 0.232006 0.253432 0.232566 0.222237 0.316937 0.221544</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 N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.255639 -0.128453 -0.146097 -0.072319 -0.099501 0.053785 0.107462 0.272882 0.049619 -0.062864 0.244947 -0.068308 -0.063214 0.046956 0.120744</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">1.79673635e+00 3.03025183e+00 5.81127478e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.02704497e+02 1.03322162e+01 1.47727952e+02 1.20294879e+01 3.22040538e+00 9.84460916e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
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               <property>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13719999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h12H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,9,6,5,8,7,10,11,2,4,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,13.2,15.1/rA:34O1NNN2CCC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s1s4s7;s2s3s4;s8;s9;s3;s3;s5;s5;s6;s6;s9;s9;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
