<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000181901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.26606"
                        y3="1.13479"
                        z3="-0.47073"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.50052"
                        y3="0.54912"
                        z3="0.90304"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.00875"
                        y3="-1.11999"
                        z3="-0.02707"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.08447"
                        y3="1.91239"
                        z3="-0.51452"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.86981"
                        y3="1.87883"
                        z3="0.69371"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.23574"
                        y3="0.9617"
                        z3="-0.34951"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.18882"
                        y3="-0.31505"
                        z3="-0.92951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.36324"
                        y3="1.33442"
                        z3="0.3984"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.37934"
                        y3="-0.83251"
                        z3="-0.01664"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.25194"
                        y3="-1.20477"
                        z3="-0.76533"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.42635"
                        y3="0.44561"
                        z3="0.56319"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63941"
                        y3="0.25459"
                        z3="0.10563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.52511"
                        y3="-1.77797"
                        z3="0.14625"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.39177"
                        y3="-1.34405"
                        z3="-0.5279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59045"
                        y3="-2.08548"
                        z3="1.02025"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.45397"
                        y3="2.94844"
                        z3="-0.65841"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.48641"
                        y3="1.68621"
                        z3="-1.44129"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.67536"
                        y3="2.64034"
                        z3="0.55437"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.32658"
                        y3="2.13397"
                        z3="1.63062"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.32183"
                        y3="-0.61386"
                        z3="-1.51843"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.41185"
                        y3="2.32275"
                        z3="0.85199"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.81867"
                        y3="-0.19908"
                        z3="1.0547"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.20597"
                        y3="-2.18954"
                        z3="-1.2261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.29687"
                        y3="0.74771"
                        z3="1.1421"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.05256"
                        y3="-1.63388"
                        z3="1.09839"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.26241"
                        y3="-1.63469"
                        z3="-0.65797"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.20837"
                        y3="-2.82852"
                        z3="0.11123"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6694"
                        y3="-0.53281"
                        z3="-1.23143"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.4200"
                        y3="-2.29586"
                        z3="-1.08126"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.14654"
                        y3="-1.36498"
                        z3="0.27258"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.92512"
                        y3="-1.8043"
                        z3="2.03247"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.99287"
                        y3="-3.08652"
                        z3="0.79157"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.49042"
                        y3="-2.17632"
                        z3="1.02402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</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/C12H18N2O/c1-10-4-6-11(7-5-10)8-9-13-12(15)14(2)3/h4-7,13H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,11,7,8,4,5,9,6,12,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;;s7s9;s8s9;s1s2s3;s9;s3;s3;s4;s4;s5;s5;s7;s8;s2;s10;s11;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-19651.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=000181901.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">000181901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">12 5 12 22 12 14 15 5 6 16 17 18 19 7 8 10 20 11 21 10 11 13 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2246 1.4865 1.4211 1.0236 1.4295 1.4879 1.4846 1.54 1.5022 1.1093 1.1117 1.1172 1.1127 1.4031 1.4034 1.396 1.0899 1.3955 1.0885 1.4036 1.4043 1.4944 1.0882 1.0882 1.098 1.1004 1.0978 1.1091 1.1013 1.1004 1.1026 1.1029 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">5 5 12 12 12 14 5 5 5 6 6 16 2 2 2 4 4 18 4 4 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 1 1 2 9 9 9 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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="57">12 22 22 14 15 15 6 16 17 16 17 17 4 18 19 18 19 19 7 8 8 10 20 20 11 21 21 11 13 13 9 23 23 9 24 24 2 3 3 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">116.5122 113.0839 117.7416 114.5952 119.1476 113.668 112.0205 109.1784 109.3535 110.4902 110.8777 104.6503 113.1346 108.7442 107.0794 109.5168 110.6775 107.502 120.3215 120.4107 119.2639 120.3888 119.9645 119.6451 120.3863 119.9394 119.6742 119.2431 120.4093 120.3422 120.357 119.6566 119.9855 120.3608 119.6978 119.9412 121.6823 121.0139 117.2853 112.322 110.59 112.3801 107.1457 106.9686 107.1333 109.6364 108.8494 113.3012 107.879 107.6773 109.3583 113.3459 109.9499 109.6781 108.1242 108.6852 106.8367</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">12 12 12 22 22 22 5 5 22 22 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 8 8 4 4 7 7 6 6 20 20 6 6 21 21 11 11 13 13 10 10 13 13 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 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 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">5 5 5 5 5 5 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">4 18 19 4 18 19 1 3 1 3 1 2 1 2 28 29 30 28 29 30 31 32 33 31 32 33 2 18 19 2 18 19 2 18 19 7 8 7 8 7 8 10 20 10 20 11 21 11 21 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">82.0018 -39.9112 -155.7917 -59.0828 179.0043 63.1237 17.4227 -161.0244 156.6601 -21.787 18.1997 -163.3422 157.7325 -23.8094 -32.8273 -150.6181 87.4846 -174.5927 67.6165 -54.2807 -56.2899 -177.4288 65.3739 83.595 -37.5439 -154.7412 61.7334 -176.7877 -58.4403 -175.5523 -54.0734 64.2741 -61.5994 59.8795 178.227 -96.7799 82.5057 141.2531 -39.4614 25.6899 -155.0246 179.3288 -1.1337 0.0352 179.5726 -179.3193 0.7961 -0.0263 -179.9109 -0.076 179.5815 -179.615 0.0425 0.0583 -179.76 179.9432 0.1249 0.1065 -179.5499 179.2675 -0.3889 -0.0976 179.7202 -179.2593 0.5585 150.0063 -90.3454 29.3258 -30.8419 88.8064 -151.5224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7305 LenP2D= 24037.</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= 186 RedAO= T EigKep= 8.00D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 23 out of a maximum of 171</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="93">0.00063 0.00176 0.00346 0.00371 0.00589 0.00709 0.00743 0.00835 0.01348 0.01502 0.01587 0.01703 0.02039 0.02071 0.02082 0.02095 0.02106 0.02112 0.02126 0.04115 0.04481 0.05043 0.05351 0.05513 0.06799 0.07042 0.07142 0.07178 0.07254 0.07431 0.09175 0.09554 0.12692 0.13026 0.14550 0.15292 0.15762 0.15860 0.15962 0.15994 0.15998 0.16000 0.16002 0.16004 0.16016 0.16056 0.16240 0.16585 0.21179 0.21999 0.22192 0.22480 0.22949 0.23661 0.24487 0.24988 0.24999 0.25410 0.26995 0.28737 0.31722 0.31866 0.32356 0.32400 0.32530 0.32674 0.32815 0.33154 0.33292 0.33452 0.33490 0.33518 0.33633 0.33786 0.33915 0.34012 0.34695 0.34850 0.34946 0.35001 0.35020 0.35345 0.39499 0.41524 0.41555 0.41597 0.43582 0.45058 0.45160 0.45577 0.48169 0.61126 0.79895</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.76427084D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00120823 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000118 0.00000107</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">2.41031 2.77109 2.64337 1.92669 2.64970 2.77678 2.77500 2.94923 2.87238 2.09284 2.08880 2.08419 2.09149 2.68215 2.68290 2.67179 2.07334 2.66806 2.07437 2.68006 2.68252 2.87149 2.07390 2.07374 2.08740 2.09304 2.08703 2.08060 2.09313 2.09372 2.09535 2.08227 2.09917 2.10363 2.04833 2.10427 2.07005 2.14037 2.07233 1.96488 1.87830 1.88193 1.92676 1.93418 1.87442 1.97776 1.86693 1.90081 1.90591 1.91353 1.89699 2.11418 2.11310 2.05472 2.11358 2.08018 2.08934 2.11454 2.08254 2.08610 2.05559 2.11490 2.11238 2.11400 2.08687 2.08228 2.11394 2.08735 2.08189 2.12706 2.14092 2.01515 1.94696 1.93871 1.94699 1.87075 1.88536 1.87145 1.88057 1.94066 1.94166 1.90358 1.89921 1.89742 1.95322 1.90260 1.96260 1.87496 1.89496 1.87176 1.66070 -0.44055 -2.48781 -1.23493 2.94700 0.89974 0.07954 -3.07331 2.96726 -0.18558 -0.01255 3.14040 3.09673 -0.03351 -0.03264 -2.11779 2.04777 3.13999 1.05484 -1.06279 -0.98714 -3.05861 1.15130 2.12210 0.05063 -2.02265 1.05079 3.12978 -1.07679 -3.10528 -1.02629 1.05032 -1.08817 0.99083 3.06744 -1.63487 1.45333 2.54889 -0.64609 0.47442 -2.72056 3.08860 -0.06738 -0.00134 3.12587 -3.08968 0.05701 0.00029 -3.13620 0.00284 3.13581 -3.12430 0.00868 -0.00071 -3.13743 3.13577 -0.00095 -0.00314 -3.13614 3.11139 -0.02161 0.00210 3.13883 -3.11247 0.02426 2.60828 -1.58890 0.49801 -0.56126 1.52475 -2.67153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">0.00009 -0.00001 -0.00003 0.00000 -0.00007 0.00004 0.00005 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00010 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">0.00002 -0.00003 -0.00006 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00005 0.00007 -0.00011 -0.00003 -0.00006 0.00007 0.00000 -0.00001 0.00001 -0.00007 0.00000 0.00007 0.00001 -0.00009 0.00005 -0.00003 0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00008 0.00008 0.00011 -0.00012 0.00000 -0.00003 0.00001 0.00007 -0.00003 -0.00010 0.00008 0.00004 0.00014 0.00012 0.00000 0.00010 0.00008 -0.00051 -0.00032 -0.00044 -0.00025 -0.00049 -0.00068 -0.00041 -0.00060 -0.00083 -0.00092 -0.00092 -0.00091 -0.00100 -0.00100 0.00179 0.00184 0.00168 0.00187 0.00192 0.00176 0.00043 0.00030 0.00034 0.00035 0.00021 0.00025 0.00043 0.00029 0.00033 0.00016 0.00016 0.00022 0.00022 0.00017 0.00018 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00005 0.00001 0.00006 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00010 -0.00011 -0.00011 -0.00011 -0.00012 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">0.00008 -0.00003 -0.00005 -0.00002 -0.00010 0.00006 0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00006 0.00000 -0.00006 0.00000 -0.00007 0.00005 0.00011 0.00007 -0.00015 0.00013 -0.00002 0.00001 -0.00008 -0.00001 0.00004 0.00005 0.00003 0.00002 -0.00002 -0.00008 0.00000 0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00006 0.00016 -0.00022 -0.00010 0.00010 0.00000 -0.00011 0.00001 0.00019 -0.00003 -0.00005 -0.00001 -0.00081 -0.00074 -0.00080 -0.00121 -0.00114 -0.00120 -0.00012 -0.00016 0.00028 0.00025 -0.00104 -0.00101 0.00103 0.00106 0.00267 0.00266 0.00271 0.00069 0.00068 0.00072 -0.00183 -0.00174 -0.00184 0.00024 0.00034 0.00023 0.00016 0.00015 0.00016 0.00015 0.00014 0.00015 0.00017 0.00016 0.00017 0.00045 0.00045 0.00045 0.00045 0.00036 0.00037 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00051 -0.00052 -0.00052 -0.00051 -0.00053 -0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">0.00010 -0.00006 -0.00011 -0.00004 -0.00008 0.00008 0.00008 0.00003 0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00004 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 -0.00004 0.00002 -0.00009 0.00002 -0.00002 0.00012 -0.00001 0.00004 -0.00020 0.00022 -0.00002 0.00000 -0.00007 -0.00007 0.00005 0.00012 0.00004 -0.00007 0.00004 -0.00011 0.00003 0.00008 0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 0.00002 0.00006 0.00003 0.00007 0.00008 -0.00014 0.00001 -0.00001 0.00000 -0.00015 0.00002 0.00026 -0.00005 -0.00015 0.00007 -0.00077 -0.00060 -0.00067 -0.00121 -0.00105 -0.00112 -0.00063 -0.00048 -0.00016 0.00000 -0.00153 -0.00169 0.00062 0.00047 0.00184 0.00174 0.00178 -0.00022 -0.00032 -0.00028 -0.00004 0.00010 -0.00016 0.00211 0.00225 0.00200 0.00059 0.00045 0.00050 0.00049 0.00035 0.00040 0.00060 0.00046 0.00050 0.00061 0.00062 0.00066 0.00067 0.00053 0.00054 -0.00006 0.00002 -0.00007 0.00001 0.00003 0.00008 0.00004 0.00009 0.00004 0.00008 -0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00007 0.00002 -0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00004 0.00000 -0.00060 -0.00063 -0.00064 -0.00062 -0.00064 -0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">2.41042 2.77103 2.64327 1.92666 2.64961 2.77686 2.77507 2.94926 2.87241 2.09282 2.08877 2.08423 2.09149 2.68213 2.68286 2.67175 2.07332 2.66803 2.07436 2.68003 2.68248 2.87152 2.07389 2.07373 2.08738 2.09300 2.08700 2.08056 2.09316 2.09368 2.09536 2.08218 2.09919 2.10361 2.04845 2.10426 2.07009 2.14017 2.07254 1.96486 1.87831 1.88186 1.92669 1.93422 1.87454 1.97780 1.86686 1.90084 1.90580 1.91356 1.89706 2.11419 2.11314 2.05468 2.11360 2.08016 2.08933 2.11456 2.08252 2.08609 2.05555 2.11492 2.11239 2.11402 2.08687 2.08227 2.11396 2.08734 2.08188 2.12708 2.14090 2.01515 1.94693 1.93866 1.94696 1.87077 1.88542 1.87148 1.88063 1.94074 1.94152 1.90359 1.89920 1.89742 1.95307 1.90261 1.96286 1.87490 1.89481 1.87183 1.65994 -0.44116 -2.48849 -1.23614 2.94595 0.89863 0.07891 -3.07379 2.96711 -0.18559 -0.01408 3.13871 3.09736 -0.03304 -0.03079 -2.11605 2.04955 3.13977 1.05452 -1.06307 -0.98719 -3.05851 1.15114 2.12421 0.05288 -2.02065 1.05138 3.13023 -1.07629 -3.10479 -1.02594 1.05072 -1.08757 0.99128 3.06794 -1.63427 1.45395 2.54956 -0.64541 0.47495 -2.72002 3.08854 -0.06736 -0.00141 3.12588 -3.08965 0.05709 0.00033 -3.13611 0.00288 3.13589 -3.12433 0.00867 -0.00069 -3.13745 3.13574 -0.00101 -0.00312 -3.13616 3.11139 -0.02164 0.00205 3.13882 -3.11251 0.02426 2.60767 -1.58953 0.49737 -0.56187 1.52411 -2.67218</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">0.000102 0.000017 0.005427 0.001208</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.401690e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">12 5 12 22 12 14 15 5 6 16 17 18 19 7 8 10 20 11 21 10 11 13 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2755 1.4664 1.3988 1.0196 1.4022 1.4694 1.4685 1.5607 1.52 1.1075 1.1053 1.1029 1.1068 1.4193 1.4197 1.4138 1.0972 1.4119 1.0977 1.4182 1.4195 1.5195 1.0975 1.0974 1.1046 1.1076 1.1044 1.101 1.1076 1.1079 1.1088 1.1019 1.1108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">5 5 12 12 12 14 5 5 5 6 6 16 2 2 2 4 4 18 4 4 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 1 1 2 9 9 9 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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="57">12 22 22 14 15 15 6 16 17 16 17 17 4 18 19 18 19 19 7 8 8 10 20 20 11 21 21 11 13 13 9 23 23 9 24 24 2 3 3 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.5292 117.3606 120.5656 118.6053 122.6339 118.7356 112.5792 107.6188 107.8268 110.3955 110.8202 107.3964 113.3174 106.9674 108.9082 109.2004 109.637 108.6893 121.1336 121.0718 117.727 121.0992 119.1855 119.7102 121.154 119.3207 119.5247 117.7764 121.1747 121.0304 121.1231 119.5691 119.306 121.1201 119.5961 119.2833 121.8716 122.6656 115.4596 111.5525 111.0797 111.5541 107.1862 108.0231 107.226 107.7485 111.1917 111.2492 109.0671 108.817 108.7142 111.9112 109.0107 112.4488 107.4271 108.5731 107.2439</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">12 12 12 22 22 22 5 5 22 22 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 8 8 4 4 7 7 6 6 20 20 6 6 21 21 11 11 13 13 10 10 13 13 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 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 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">5 5 5 5 5 5 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">4 18 19 4 18 19 1 3 1 3 1 2 1 2 28 29 30 28 29 30 31 32 33 31 32 33 2 18 19 2 18 19 2 18 19 7 8 7 8 7 8 10 20 10 20 11 21 11 21 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">95.1512 -25.2419 -142.5412 -70.7561 168.8507 51.5515 4.5573 -176.0875 170.0118 -10.6331 -0.7189 179.9316 177.4297 -1.9198 -1.8698 -121.3402 117.3285 179.9082 60.4379 -60.8934 -56.5592 -175.2455 65.9645 121.5871 2.9008 -115.8892 60.2058 179.3233 -61.6957 -177.9194 -58.8019 60.1792 -62.3474 56.7702 175.7512 -93.6713 83.2698 146.0408 -37.0181 27.1822 -155.8767 176.9636 -3.8606 -0.0766 179.0992 -177.0254 3.2667 0.0168 -179.6912 0.1625 179.6686 -179.009 0.4971 -0.041 -179.7617 179.6664 -0.0543 -0.1801 -179.6875 178.2694 -1.238 0.1202 179.8418 -178.3316 1.39 149.4434 -91.0371 28.5338 -32.1576 87.3619</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.266064"
                                 y3="1.134791"
                                 z3="-0.470734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.500524"
                                 y3="0.549117"
                                 z3="0.903035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.008747"
                                 y3="-1.119994"
                                 z3="-0.027071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.084472"
                                 y3="1.912388"
                                 z3="-0.514524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.869812"
                                 y3="1.878825"
                                 z3="0.693706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.235742"
                                 y3="0.961696"
                                 z3="-0.349508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.188818"
                                 y3="-0.315047"
                                 z3="-0.929505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.36324"
                                 y3="1.33442"
                                 z3="0.398401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.379342"
                                 y3="-0.832505"
                                 z3="-0.016637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.251935"
                                 y3="-1.204766"
                                 z3="-0.765331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.42635"
                                 y3="0.445606"
                                 z3="0.56319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.639406"
                                 y3="0.254589"
                                 z3="0.105627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.525106"
                                 y3="-1.777967"
                                 z3="0.146248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.391773"
                                 y3="-1.344045"
                                 z3="-0.527902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.590448"
                                 y3="-2.085476"
                                 z3="1.020254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.453969"
                                 y3="2.948437"
                                 z3="-0.658407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.48641"
                                 y3="1.686212"
                                 z3="-1.441292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.675364"
                                 y3="2.64034"
                                 z3="0.554365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.326579"
                                 y3="2.133973"
                                 z3="1.630624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.321834"
                                 y3="-0.61386"
                                 z3="-1.518426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.411851"
                                 y3="2.322747"
                                 z3="0.851988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.818673"
                                 y3="-0.199077"
                                 z3="1.054698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.205973"
                                 y3="-2.18954"
                                 z3="-1.226101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.296873"
                                 y3="0.747714"
                                 z3="1.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.05256"
                                 y3="-1.633875"
                                 z3="1.098389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.262413"
                                 y3="-1.634687"
                                 z3="-0.657971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.20837"
                                 y3="-2.828519"
                                 z3="0.111225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.669403"
                                 y3="-0.532809"
                                 z3="-1.231429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.419995"
                                 y3="-2.295862"
                                 z3="-1.081255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.146541"
                                 y3="-1.364984"
                                 z3="0.272584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.925122"
                                 y3="-1.804302"
                                 z3="2.032467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.992867"
                                 y3="-3.086517"
                                 z3="0.79157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.490416"
                                 y3="-2.176324"
                                 z3="1.02402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="186">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">1.13241 0.85930 0.96620 0.83608 1.16714 1.16786 1.08835 0.37189 0.32626 0.35810 1.15925 0.83107 0.82864 0.73847 0.97981 0.95413 1.14816 0.16800 0.13938 0.42065 1.15931 0.83100 0.82694 0.72071 1.00595 0.94393 1.08776 0.21201 0.09540 0.28920 1.17423 0.81415 0.72196 0.68648 0.88528 0.90952 0.89502 0.12723 0.19157 0.15994 1.17435 0.81426 0.73273 0.63435 0.91111 0.80326 0.90519 0.15461 0.12622 0.15774 1.17437 0.81398 0.75563 0.37515 0.88951 0.89665 0.81464 -0.10948 -0.15453 0.05312 1.17437 0.81399 0.75197 0.53884 0.90800 0.90253 0.81937 0.21520 0.07772 0.23622 1.17436 0.81401 0.75187 0.53418 0.89535 0.91860 0.81708 0.07172 0.21823 0.21158 1.17438 0.81404 0.75903 0.36415 0.88522 0.89653 0.81207 -0.08175 -0.14415 0.06394 1.17436 0.81402 0.75177 0.53412 0.89329 0.91912 0.81707 0.07504 0.22767 0.20174 1.17436 0.81402 0.75194 0.53552 0.90726 0.90078 0.82126 0.19954 0.06795 0.22660 1.17447 0.81439 0.79261 0.15983 0.84460 0.85860 0.80179 0.08501 0.04200 0.14072 1.17416 0.81430 0.72483 0.72063 0.90641 0.91325 0.92985 0.18842 0.20831 0.23983 1.17427 0.81438 0.73290 0.69669 0.78595 0.96235 0.93366 0.09501 0.22977 0.20978 1.17426 0.81439 0.73389 0.69834 0.93669 0.87659 0.87211 0.20091 0.16989 0.15985 0.51066 0.27655 0.50901 0.25193 0.50356 0.24066 0.51324 0.26266 0.51864 0.22413 0.52029 0.23997 0.49824 0.20217 0.52036 0.24201 0.52032 0.24425 0.51288 0.26186 0.50978 0.25289 0.51308 0.26210 0.50198 0.21961 0.51445 0.26206 0.51436 0.26527 0.51227 0.24816 0.51163 0.25857 0.51547 0.26151</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1810 -2.7554 1.5029</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8220</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.2741 -83.7502 -92.1479</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7849 0.3658 1.8400</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5500 4.9739 -3.4239 -9.7849 0.3658 1.8400</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.2586 14.7855 -10.2401 -6.5049 -46.4019 16.3804 0.0792 3.1770 1.6051 -5.4005</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4223.0805 -1082.9062 -359.9368 -117.3820 -31.7812 -19.2151 7.5888 -14.2352 -6.5346 -903.5502 -790.4001 -246.3209 26.0086 7.5400 -5.8276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.429957"
                                 y3="1.199467"
                                 z3="-0.49844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.535276"
                                 y3="0.565058"
                                 z3="0.716212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.211991"
                                 y3="-1.02995"
                                 z3="0.212648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.118901"
                                 y3="1.989635"
                                 z3="-0.56129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.920818"
                                 y3="1.89129"
                                 z3="0.598449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.274411"
                                 y3="1.016517"
                                 z3="-0.39326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.248292"
                                 y3="-0.265736"
                                 z3="-1.001247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.386784"
                                 y3="1.334915"
                                 z3="0.429469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.405516"
                                 y3="-0.874391"
                                 z3="0.027884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.293958"
                                 y3="-1.194229"
                                 z3="-0.792795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.431373"
                                 y3="0.407859"
                                 z3="0.636341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.76359"
                                 y3="0.294145"
                                 z3="0.104224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.548704"
                                 y3="-1.856516"
                                 z3="0.221568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.49447"
                                 y3="-1.391362"
                                 z3="-0.406865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.471028"
                                 y3="-2.058796"
                                 z3="0.953484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.492806"
                                 y3="3.031729"
                                 z3="-0.588815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.415272"
                                 y3="1.804992"
                                 z3="-1.511213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.737651"
                                 y3="2.609336"
                                 z3="0.415149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.432654"
                                 y3="2.146905"
                                 z3="1.558292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.407227"
                                 y3="-0.531421"
                                 z3="-1.653774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4362"
                                 y3="2.321345"
                                 z3="0.908513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.948065"
                                 y3="-0.194667"
                                 z3="1.059007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.250812"
                                 y3="-2.176803"
                                 z3="-1.279732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.281109"
                                 y3="0.682259"
                                 z3="1.274213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.015854"
                                 y3="-1.744417"
                                 z3="1.216231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.343435"
                                 y3="-1.696628"
                                 z3="-0.533143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.207082"
                                 y3="-2.90187"
                                 z3="0.120352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.88822"
                                 y3="-0.495077"
                                 z3="-0.910695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.364821"
                                 y3="-2.198823"
                                 z3="-1.153899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.227866"
                                 y3="-1.725052"
                                 z3="0.353614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.294194"
                                 y3="-1.763121"
                                 z3="2.007412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.062919"
                                 y3="-2.988128"
                                 z3="0.966325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.492968"
                                 y3="-2.297767"
                                 z3="0.484182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-10-4-6-11(7-5-10)8-9-13-12(15)14(2)3/h4-7,13H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,11,7,8,4,5,9,6,12,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;;s7s9;s8s9;s1s2s3;s9;s3;s3;s4;s4;s5;s5;s7;s8;s2;s10;s11;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="561">0.000000 2.338305 0.000000 2.350203 2.368333 0.000000 3.636304 2.529374 4.561986 0.000000 2.824458 1.466396 3.732555 1.560667 0.000000 4.709099 3.054356 4.968195 1.519999 2.562761 0.000000 4.928047 3.374632 4.685263 2.560427 3.452076 1.419332 0.000000 5.891845 4.007176 6.081602 2.559991 3.358323 1.419730 2.430060 0.000000 7.162513 5.192036 6.621914 4.399047 5.166402 2.880018 2.466412 2.465790 0.000000 6.211250 4.476073 5.599409 3.862830 4.668059 2.467083 1.413849 2.810536 1.418228 0.000000 6.999444 4.969779 6.810367 3.861193 4.598214 2.466379 2.810919 1.411876 1.419527 2.429574 0.000000 1.275482 1.398814 1.402159 3.409743 2.488160 4.132163 4.198897 5.264536 6.279266 5.347775 6.218815 0.000000 8.574174 6.566849 7.804593 5.918522 6.641066 4.399241 3.862457 3.860356 1.519526 2.559577 2.558879 7.622910 0.000000 2.802493 3.720982 1.469410 5.721728 4.955547 6.251245 5.882146 7.448738 7.928812 6.802247 8.194173 2.469431 9.076910 0.000000 3.693766 2.795807 1.468465 5.039054 4.258213 5.029869 4.568302 5.948966 6.065750 5.148015 6.404944 2.518565 7.060683 2.527912 0.000000 4.330522 3.449737 5.555638 1.107486 2.169915 2.170306 3.407952 2.739203 4.911413 4.598313 4.125637 4.310312 6.403278 6.668566 6.089043 0.000000 3.237390 2.784469 4.339381 1.105345 2.171105 2.174061 2.704704 3.440747 4.913892 4.105043 4.621758 3.225971 6.407045 5.298690 5.022919 1.783343 0.000000 2.384591 2.076215 3.931805 2.187292 1.102908 3.501874 4.380420 4.316865 6.224027 5.672752 5.622654 2.551340 7.713596 4.927610 4.755955 2.482196 2.471139 0.000000 3.756542 2.104071 4.430337 2.195808 1.106771 2.828498 3.898417 3.143692 5.118782 4.911741 4.336471 3.313653 6.529022 5.734067 4.712609 2.499892 3.088538 1.795449 0.000000 4.365174 3.254600 4.102536 2.762675 3.564511 2.176468 1.097165 3.426624 3.454757 2.177236 3.907984 3.718360 4.735464 5.130391 4.173131 3.719879 2.481058 4.329584 4.265700 0.000000 6.135954 4.346740 6.604353 2.764097 3.398626 2.178748 3.428017 1.097712 3.453667 3.908189 2.173908 5.638638 4.731711 7.971738 6.577883 2.554098 3.775261 4.212764 2.946687 4.338239 0.000000 3.244848 1.019562 2.557221 2.921465 2.136369 2.918124 3.012256 3.722520 4.525363 3.865101 4.440852 2.108715 5.803233 4.019682 2.409466 3.898854 3.299778 2.983360 2.449060 3.051131 4.219742 0.000000 6.654378 5.082918 5.777948 4.735019 5.489643 3.454921 2.175954 3.907943 2.177034 1.097461 3.427176 5.758919 2.763474 6.846725 5.224649 5.540466 4.797528 6.456593 5.826647 2.499199 5.005609 4.430731 0.000000 7.929082 5.844266 7.759197 4.733105 5.383164 3.454335 3.908247 2.174401 2.177880 3.426734 1.097373 7.151734 2.761350 9.172607 7.294355 4.831369 5.574507 6.377860 4.944234 5.005307 2.494800 5.306560 4.338085 0.000000 9.107045 6.964266 8.319560 6.409592 6.988854 4.920529 4.615000 4.124716 2.182270 3.427479 2.734802 8.118623 1.104605 9.654292 7.498084 6.821123 7.038067 8.075068 6.704149 5.563069 4.824907 6.163990 3.749966 2.536133 0.000000 9.239100 7.347977 8.613708 6.394144 7.307155 4.892614 4.363114 4.342655 2.178612 3.101472 3.074498 8.372172 1.107588 9.843450 7.962854 6.774146 6.810335 8.341604 7.246381 5.194196 5.164735 6.661366 3.217496 3.170832 1.780423 0.000000 8.690698 6.734190 7.652140 6.411293 7.035504 4.921190 4.118449 4.621621 2.182138 2.722116 3.438354 7.668445 1.104407 8.847407 6.782480 7.036076 6.795786 8.111730 7.006065 4.817204 5.571284 5.897929 2.512558 3.766014 1.787390 1.780720 0.000000 2.273315 3.874654 2.087518 5.600637 4.869553 6.366371 6.141464 7.620406 8.355290 7.217090 8.510243 2.483341 9.601617 1.101004 3.429752 6.441848 5.065392 4.617502 5.738295 5.347452 8.055363 4.415290 7.343716 9.499292 10.206632 10.308881 9.464683 0.000000 3.584964 4.375235 2.136055 6.164261 5.626802 6.535895 5.938617 7.783220 7.970500 6.743808 8.413109 3.218960 9.025519 1.107638 2.836746 7.160624 5.635347 5.699327 6.457807 5.079620 8.422550 4.537379 6.616866 9.431250 9.686127 9.741035 8.694568 1.798845 0.000000 3.537129 4.360195 2.137005 6.574486 5.629257 7.096030 6.775388 8.206829 8.681303 7.627180 8.922538 3.195623 9.778345 1.107948 2.841019 7.499416 6.252987 5.565277 6.279917 6.099888 8.684420 4.599603 7.668281 9.852069 10.279994 10.608466 9.510918 1.796295 1.800529 0.000000 4.043040 2.768315 2.145010 5.148245 4.150428 5.120992 4.882970 5.830890 6.098776 5.405177 6.274959 2.841619 7.072709 3.287576 1.108809 6.123590 5.351868 4.686515 4.353773 4.713708 6.345634 2.274111 5.624369 7.053515 7.352762 8.049361 6.864717 4.105150 3.804106 3.367927 0.000000 4.451540 3.875742 2.103500 6.102107 5.341596 6.057895 5.465282 6.976831 6.869440 5.916816 7.336038 3.406778 7.731236 2.546498 1.101888 7.162425 6.010177 5.778559 5.799765 4.994221 7.644224 3.504942 5.825698 8.215917 8.177765 8.636154 7.319564 3.615278 2.610231 2.580266 1.781977 0.000000 4.116809 2.872524 2.153167 4.698185 4.229493 4.405993 3.721580 5.315246 5.121460 4.145995 5.620739 2.911505 6.063453 3.259532 1.110834 5.787759 4.687820 4.913685 4.693941 3.361782 6.079031 2.247303 4.140280 6.545585 6.573192 6.937775 5.743508 4.089389 3.307664 3.780809 1.802232 1.781518 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0723078 0.2875854 0.2453015</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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7269 LenP2D= 23863.</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= 186 RedAO= T EigKep= 8.82D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33.</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">-651.614796171344</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.612837204370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001958966973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.838104885336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225267680965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.756020103019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082084782316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.919236631299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163216528280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.944575716667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025339085367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.944856151040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280434373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.944971647527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115496487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.944990659875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019012348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.944991824552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001164677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.945044002090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052177538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.945044312978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.945044267827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.945044417282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.945044419653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.945044419997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.945044420049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.945044420060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-651.945044420</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.490566329941e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.470110600403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.192833800783e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 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">-8.58076342e-01 -1.08405016e+00 5.91278027e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031357478 0.047441233 -0.028040092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001903352 0.000108956 -0.011510121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008203926 0.002639056 0.016281784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003782033 0.007990472 -0.011135061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011109444 0.007059019 0.012151099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006108195 0.007734045 -0.005530375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005517521 -0.002704627 -0.003091267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000946916 0.004268348 0.002653215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004096805 -0.005640153 0.002254854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000333123 -0.004616949 -0.001201304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002992802 0.001684893 0.002932697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030690999 -0.042534403 0.022228068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009261854 -0.007145929 0.000887558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005398889 0.003550847 -0.013967090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006707395 -0.000258682 -0.007444667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000173169 -0.000177595 0.003603772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421749 -0.001373359 0.004458010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004433848 -0.008933787 0.001499649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607478 -0.000333229 -0.004037046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004063179 0.000059160 -0.002988166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000439654 0.005691505 0.001697162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001603161 -0.002299664 0.003206040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000646289 -0.005640816 -0.001758933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005031236 0.000539201 0.003081234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002225865 0.001770988 0.003546878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004210329 -0.000399386 -0.003044246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948672 -0.003973925 -0.001207339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003685857 -0.002763672 0.004684369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000462147 -0.002813309 0.000387802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002050205 -0.000235606 0.006059022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918591 0.002270083 0.003606024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000289428 0.000786605 -0.002040021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001297175 -0.001749319 0.001776494</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047441233</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009814365</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">-651.956790114732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956860996037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070881305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956978640069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117644031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956977648729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000991340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956979244108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001595379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956979225720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956979283308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956979284994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956979285204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956979285223</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">-651.956979285</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.486078190865e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.449060183523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.182596216320e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 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="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-18.706156 -14.018337 -14.007203 -10.004751 -9.935251 -9.924544 -9.915114 -9.914487 -9.910848 -9.903285 -9.903236 -9.902912 -9.902642 -9.895218 -9.893804 -0.936969 -0.844351 -0.823380 -0.778123 -0.716449 -0.673199 -0.671799 -0.655730 -0.630895 -0.604600 -0.557959 -0.546771 -0.519571 -0.510184 -0.480202 -0.442082 -0.433620 -0.419432 -0.417618 -0.404621 -0.394689 -0.380876 -0.374198 -0.370466 -0.369050 -0.360689 -0.358004 -0.345503 -0.343129 -0.331929 -0.326215 -0.317282 -0.311651 -0.302586 -0.291194 -0.288351 -0.225499 -0.212058 -0.199073 -0.190952 -0.185689 -0.038565 -0.033612 0.023914 0.054762 0.080153 0.085559 0.092008 0.095859 0.100462 0.109884 0.119965 0.123223 0.131353 0.133043 0.140615 0.143248 0.150493 0.153102 0.158336 0.162770 0.163938 0.169726 0.171428 0.186028 0.192194 0.198541 0.199896 0.206755 0.211925 0.215171 0.247122 0.253050 0.255548 0.262164 0.268430 0.273210 0.280294 0.291491 0.295444 0.297875 0.307424 0.321963 0.327319 0.333092 0.352978 0.355430 0.360745 0.368336 0.372826 0.379059 0.386226 0.390122 0.396872 0.413242 0.419394 0.420284 0.426994 0.432767 0.442744 0.459850 0.470730 0.477705 0.498816 0.499165 0.521288 0.537381 0.561019 0.581982 0.618849 0.627795 0.643034 0.656948 0.665948 0.678244 0.687746 0.719528 0.744199 0.756240 0.771239 0.791575 0.821861 0.851531 0.867912 0.887999 0.896339 0.909871 0.929782 0.950215 0.957220 0.967672 0.988968 1.011113 1.027140 1.038791 1.042747 1.061140 1.078739 1.085864 1.090174 1.104368 1.125004 1.138239 1.145511 1.148460 1.183120 1.191115 1.233753 1.272153 1.293965 1.333877 1.361531 1.428855 1.481597 1.505384 1.709847 22.317127 22.381875 22.520553 22.534629 22.565675 22.577784 22.580423 22.623299 22.659527 22.674784 22.704437 22.788480 31.494680 31.515859 41.582476</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">29.118246 22.047541 22.046194 15.960767 15.957965 15.959092 15.956717 15.957950 15.955873 15.954154 15.955646 15.955098 15.954985 15.956551 15.956219 2.277694 2.186144 1.920691 1.490199 1.509684 1.485772 1.586274 1.508719 1.546389 1.581765 1.541807 1.414866 1.491182 1.400450 1.427579 1.189924 1.231406 1.182102 1.148282 1.316445 1.332861 1.146314 1.062361 1.161604 1.190076 1.011271 1.274368 1.197045 1.539351 1.322319 1.357186 1.885849 1.239636 1.108611 1.386516 1.416551 1.130378 1.308822 2.085692 2.174882 1.841842 1.348877 1.444151 2.232766 1.209972 1.477291 1.358063 1.329033 1.178081 1.182673 1.120136 1.144783 1.148943 1.469589 1.070883 1.065096 1.096952 1.319373 1.234564 1.320021 1.326297 1.032886 0.971254 1.167794 1.235881 1.138773 1.224520 0.990951 1.170593 1.304980 1.488728 1.384113 1.610843 1.164851 1.391438 1.199466 1.425987 1.515590 1.827633 1.889174 1.405501 1.826969 1.426144 1.555601 1.585508 1.792572 1.858655 1.702471 2.024654 2.389416 1.856508 1.786569 1.894540 1.904284 1.969450 2.302538 1.790451 2.046275 2.528027 1.854626 1.744391 1.931632 1.904450 2.271381 2.121343 2.881440 1.797635 2.309750 2.451109 2.253941 3.193490 2.419054 2.461662 2.159727 2.323931 1.907051 2.304261 2.332781 2.303853 2.457223 2.500330 2.631659 2.882606 2.769660 3.111973 2.974014 2.938058 2.878796 2.991165 2.888270 3.070925 3.032675 2.657097 2.702537 2.763892 2.768249 2.722426 2.676726 2.760730 2.702581 2.689854 2.678945 2.752950 2.634817 2.735204 2.640011 2.706864 2.662908 2.612167 2.723511 2.899142 2.802824 3.785928 3.163249 3.440212 5.152222 57.409726 57.395409 57.411681 57.395173 57.397760 57.408290 57.403333 57.397289 57.389212 57.380770 57.396395 57.382742 80.071890 80.074427 105.845273</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.486078190865D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4418.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T01:00:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.273581 -0.367564 -0.172222 -0.565377 -0.413826 0.490952 -0.438212 -0.406976 0.456538 -0.408206 -0.399230 0.285973 -0.819983 -0.634748 -0.636930 0.212783 0.239061 0.255773 0.224098 0.257224 0.239742 0.299582 0.237638 0.235427 0.225260 0.237326 0.224819 0.278412 0.223493 0.220370 0.239573 0.229798 0.223014</array>
                     </list>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">6   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">7   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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <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>
                        </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="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13249 0.85925 0.96755 0.85744 1.17464 1.13328 1.08044 0.39472 0.34892 0.38447 1.15911 0.83125 0.81912 0.70384 0.99146 0.97158 1.15947 0.18143 0.15685 0.42988 1.15912 0.83125 0.81307 0.66982 1.00488 0.94933 1.13997 0.16322 0.08569 0.33444 1.17427 0.81416 0.72303 0.68760 0.87582 0.90324 0.89696 0.11864 0.18056 0.17485 1.17433 0.81427 0.73337 0.62522 0.91615 0.80323 0.90864 0.13257 0.11147 0.16113 1.17442 0.81402 0.75520 0.40213 0.87572 0.88605 0.81405 -0.09665 -0.13858 0.03684 1.17440 0.81403 0.75188 0.54852 0.89084 0.89201 0.82575 0.21383 0.07408 0.23534 1.17440 0.81404 0.75111 0.55031 0.88072 0.91055 0.81929 0.08252 0.21170 0.20588 1.17443 0.81407 0.75749 0.39359 0.86937 0.88568 0.81418 -0.06020 -0.12934 0.04967 1.17440 0.81406 0.75115 0.54735 0.87811 0.91082 0.82009 0.08601 0.22010 0.19327 1.17440 0.81405 0.75147 0.54750 0.89163 0.89162 0.82616 0.19792 0.06190 0.22549 1.17449 0.81453 0.79021 0.12286 0.84073 0.85107 0.80218 0.10041 0.04933 0.14015 1.17420 0.81433 0.72366 0.72871 0.89896 0.90448 0.92607 0.19113 0.20523 0.23904 1.17425 0.81441 0.73217 0.69977 0.80346 0.96741 0.91583 0.10776 0.22404 0.19154 1.17425 0.81443 0.73136 0.71164 0.91688 0.86597 0.90746 0.19127 0.16776 0.18353 0.51161 0.27891 0.51128 0.25445 0.50764 0.23177 0.51570 0.26795 0.51579 0.24125 0.51633 0.25247 0.49759 0.17713 0.51651 0.25488 0.51637 0.25613 0.50999 0.26648 0.50693 0.25643 0.51032 0.26746 0.50271 0.21096 0.51253 0.26971 0.51218 0.26793 0.51036 0.25107 0.51165 0.24850 0.51066 0.25510</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.333199 -0.404000 -0.150773 -0.549125 -0.380381 0.476811 -0.420673 -0.400521 0.431060 -0.395366 -0.382152 0.314031 -0.805806 -0.630648 -0.664540 0.209475 0.234275 0.260589 0.216349 0.242963 0.231208 0.325279 0.228606 0.227507 0.223534 0.236645 0.222217 0.286326 0.217762 0.219892 0.238569 0.239848 0.234237</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">-9.70921206e-01 -1.34120240e+00 7.07746003e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4678 -3.4090 1.7989</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5768</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5694 -83.6739 -91.2332</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.3045 0.4598 2.6595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.7439 6.1516 -1.4077 -11.3045 0.4598 2.6595</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.4823 10.0383 -7.2573 -7.8387 -56.9538 19.0757 -1.5209 1.3803 2.0267 -4.0446</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4445.3617 -1120.2957 -347.0802 -160.2001 -30.9408 -46.1593 21.8298 -8.6987 10.3390 -937.1559 -823.0000 -249.9241 33.6224 13.1187 -14.3490</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">-651.9569793</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.876E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.098E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.5269648,4.5735617,-1.0465969,-8.404631,0.3418211,1.9773076</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9709212 -1.3412024 0.707746</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="3.42995688"
                        y3="1.19946673"
                        z3="-0.49843991">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000042673 0.000060953 -0.000041917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020760 -0.000027272 -0.000004236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000057825 0.000044649 0.000023060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001049 0.000016714 -0.000029625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003665 -0.000014030 0.000024010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006961 0.000006119 0.000008875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006774 0.000004454 0.000000349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002835 -0.000013033 -0.000001906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009700 0.000005354 -0.000006323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001862 0.000011297 0.000005388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000240 -0.000004085 -0.000010432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000062007 -0.000085880 0.000063398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015284 -0.000018834 -0.000005604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000028416 0.000022436 -0.000048348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000035462 -0.000023532 -0.000026927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002124 -0.000004300 0.000018525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002557 0.000003259 0.000013762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003660 -0.000004676 0.000007683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005901 -0.000013968 0.000009001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002791 0.000007189 0.000005232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001925 -0.000005312 0.000002338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004194 -0.000000946 0.000006522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001083 0.000005766 -0.000005012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000954 -0.000006835 -0.000001300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004815 -0.000005566 -0.000010818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005810 0.000004734 -0.000001055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000090 0.000006103 -0.000015783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005167 -0.000007204 0.000006512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000846 0.000005739 -0.000007120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000007696 0.000009716 -0.000000362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000014351 -0.000002001 0.000010465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000021420 0.000028879 -0.000006192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000015026 -0.000005887 0.000017841</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.53527619"
                        y3="0.56505797"
                        z3="0.71621246"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.21199107"
                        y3="-1.0299505"
                        z3="0.21264763"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11890063"
                        y3="1.98963477"
                        z3="-0.56129017"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.92081769"
                        y3="1.89128991"
                        z3="0.59844901"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.27441145"
                        y3="1.0165168"
                        z3="-0.39326033"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.24829232"
                        y3="-0.26573575"
                        z3="-1.00124737"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.38678388"
                        y3="1.33491462"
                        z3="0.42946861"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.40551642"
                        y3="-0.87439138"
                        z3="0.02788369"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.29395803"
                        y3="-1.1942291"
                        z3="-0.79279507"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.43137334"
                        y3="0.40785941"
                        z3="0.63634063"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.76359043"
                        y3="0.29414542"
                        z3="0.10422403"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.54870356"
                        y3="-1.85651626"
                        z3="0.22156783"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.49447024"
                        y3="-1.39136175"
                        z3="-0.40686495"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.47102773"
                        y3="-2.05879609"
                        z3="0.95348436"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.49280624"
                        y3="3.03172941"
                        z3="-0.58881508"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.41527234"
                        y3="1.80499151"
                        z3="-1.5112134"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.73765118"
                        y3="2.60933646"
                        z3="0.41514853"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.43265362"
                        y3="2.14690453"
                        z3="1.55829192"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.40722671"
                        y3="-0.5314205"
                        z3="-1.65377426"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.43620013"
                        y3="2.32134522"
                        z3="0.9085131"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.94806529"
                        y3="-0.19466742"
                        z3="1.05900689"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.25081205"
                        y3="-2.17680282"
                        z3="-1.27973215"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.28110942"
                        y3="0.68225944"
                        z3="1.27421328"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.01585358"
                        y3="-1.74441691"
                        z3="1.21623145"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.34343457"
                        y3="-1.69662756"
                        z3="-0.53314308"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.20708195"
                        y3="-2.90187017"
                        z3="0.12035156"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.88821969"
                        y3="-0.49507694"
                        z3="-0.91069532"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.36482085"
                        y3="-2.19882266"
                        z3="-1.15389942"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.22786632"
                        y3="-1.72505182"
                        z3="0.35361446"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.29419378"
                        y3="-1.76312062"
                        z3="2.00741185"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.06291882"
                        y3="-2.98812801"
                        z3="0.9663254"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.49296817"
                        y3="-2.29776696"
                        z3="0.4841818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O/c1-10-4-6-11(7-5-10)8-9-13-12(15)14(2)3/h4-7,13H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,11,7,8,4,5,9,6,12,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;;s7s9;s8s9;s1s2s3;s9;s3;s3;s4;s4;s5;s5;s7;s8;s2;s10;s11;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">000181901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O)]</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="3.42996"
                        y3="1.19947"
                        z3="-0.49844"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.53528"
                        y3="0.56506"
                        z3="0.71621"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.21199"
                        y3="-1.02995"
                        z3="0.21265"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1189"
                        y3="1.98964"
                        z3="-0.56129"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.92082"
                        y3="1.89129"
                        z3="0.59845"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.27441"
                        y3="1.01652"
                        z3="-0.39326"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.24829"
                        y3="-0.26574"
                        z3="-1.00125"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.38678"
                        y3="1.33492"
                        z3="0.42947"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.40552"
                        y3="-0.87439"
                        z3="0.02788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.29396"
                        y3="-1.19423"
                        z3="-0.7928"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.43137"
                        y3="0.40786"
                        z3="0.63634"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.76359"
                        y3="0.29415"
                        z3="0.10422"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.5487"
                        y3="-1.85652"
                        z3="0.22157"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.49447"
                        y3="-1.39136"
                        z3="-0.40687"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.47103"
                        y3="-2.0588"
                        z3="0.95348"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.49281"
                        y3="3.03173"
                        z3="-0.58882"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.41527"
                        y3="1.80499"
                        z3="-1.51121"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.73765"
                        y3="2.60934"
                        z3="0.41515"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.43265"
                        y3="2.14691"
                        z3="1.55829"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.40723"
                        y3="-0.53142"
                        z3="-1.65377"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4362"
                        y3="2.32134"
                        z3="0.90851"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.94807"
                        y3="-0.19467"
                        z3="1.05901"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.25081"
                        y3="-2.1768"
                        z3="-1.27973"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.28111"
                        y3="0.68226"
                        z3="1.27421"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.01585"
                        y3="-1.74442"
                        z3="1.21623"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.34344"
                        y3="-1.69663"
                        z3="-0.53314"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.20708"
                        y3="-2.90187"
                        z3="0.12035"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.88822"
                        y3="-0.49508"
                        z3="-0.9107"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.36482"
                        y3="-2.19882"
                        z3="-1.1539"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.22787"
                        y3="-1.72505"
                        z3="0.35361"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.29419"
                        y3="-1.76312"
                        z3="2.00741"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.06292"
                        y3="-2.98813"
                        z3="0.96633"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.49297"
                        y3="-2.29777"
                        z3="0.48418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</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/C12H18N2O/c1-10-4-6-11(7-5-10)8-9-13-12(15)14(2)3/h4-7,13H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,11,7,8,4,5,9,6,12,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;;s7s9;s8s9;s1s2s3;s9;s3;s3;s4;s4;s5;s5;s7;s8;s2;s10;s11;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-26866.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=000181901-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">000181901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000104 0.000024 0.163024 0.030159</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.024878e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">965.8991897721</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="3.429957"
                                 y3="1.199467"
                                 z3="-0.49844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.535276"
                                 y3="0.565058"
                                 z3="0.716212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.211991"
                                 y3="-1.02995"
                                 z3="0.212648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.118901"
                                 y3="1.989635"
                                 z3="-0.56129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.920818"
                                 y3="1.89129"
                                 z3="0.598449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.274411"
                                 y3="1.016517"
                                 z3="-0.39326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.248292"
                                 y3="-0.265736"
                                 z3="-1.001247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.386784"
                                 y3="1.334915"
                                 z3="0.429469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.405516"
                                 y3="-0.874391"
                                 z3="0.027884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.293958"
                                 y3="-1.194229"
                                 z3="-0.792795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.431373"
                                 y3="0.407859"
                                 z3="0.636341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.76359"
                                 y3="0.294145"
                                 z3="0.104224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.548704"
                                 y3="-1.856516"
                                 z3="0.221568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.49447"
                                 y3="-1.391362"
                                 z3="-0.406865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.471028"
                                 y3="-2.058796"
                                 z3="0.953484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.492806"
                                 y3="3.031729"
                                 z3="-0.588815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.415272"
                                 y3="1.804992"
                                 z3="-1.511213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.737651"
                                 y3="2.609336"
                                 z3="0.415149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.432654"
                                 y3="2.146905"
                                 z3="1.558292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.407227"
                                 y3="-0.531421"
                                 z3="-1.653774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4362"
                                 y3="2.321345"
                                 z3="0.908513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.948065"
                                 y3="-0.194667"
                                 z3="1.059007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.250812"
                                 y3="-2.176803"
                                 z3="-1.279732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.281109"
                                 y3="0.682259"
                                 z3="1.274213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.015854"
                                 y3="-1.744417"
                                 z3="1.216231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.343435"
                                 y3="-1.696628"
                                 z3="-0.533143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.207082"
                                 y3="-2.90187"
                                 z3="0.120352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.88822"
                                 y3="-0.495077"
                                 z3="-0.910695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.364821"
                                 y3="-2.198823"
                                 z3="-1.153899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.227866"
                                 y3="-1.725052"
                                 z3="0.353614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.294194"
                                 y3="-1.763121"
                                 z3="2.007412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.062919"
                                 y3="-2.988128"
                                 z3="0.966325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.492968"
                                 y3="-2.297767"
                                 z3="0.484182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-10-4-6-11(7-5-10)8-9-13-12(15)14(2)3/h4-7,13H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,11,7,8,4,5,9,6,12,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;;s7s9;s8s9;s1s2s3;s9;s3;s3;s4;s4;s5;s5;s7;s8;s2;s10;s11;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="561">0.000000 2.338305 0.000000 2.350203 2.368333 0.000000 3.636304 2.529374 4.561986 0.000000 2.824458 1.466396 3.732554 1.560667 0.000000 4.709099 3.054355 4.968194 1.519999 2.562761 0.000000 4.928047 3.374631 4.685263 2.560427 3.452076 1.419332 0.000000 5.891845 4.007176 6.081602 2.559991 3.358324 1.419730 2.430061 0.000000 7.162513 5.192036 6.621913 4.399046 5.166401 2.880018 2.466412 2.465790 0.000000 6.211250 4.476073 5.599409 3.862830 4.668059 2.467084 1.413849 2.810536 1.418228 0.000000 6.999444 4.969778 6.810367 3.861192 4.598214 2.466380 2.810919 1.411876 1.419526 2.429574 0.000000 1.275483 1.398813 1.402158 3.409743 2.488160 4.132162 4.198896 5.264536 6.279265 5.347774 6.218814 0.000000 8.574175 6.566849 7.804593 5.918522 6.641066 4.399242 3.862457 3.860357 1.519527 2.559577 2.558879 7.622910 0.000000 2.802493 3.720982 1.469411 5.721729 4.955547 6.251244 5.882146 7.448738 7.928811 6.802247 8.194172 2.469431 9.076910 0.000000 3.693766 2.795808 1.468465 5.039054 4.258213 5.029869 4.568302 5.948967 6.065750 5.148015 6.404944 2.518564 7.060684 2.527911 0.000000 4.330522 3.449736 5.555637 1.107485 2.169915 2.170306 3.407952 2.739203 4.911412 4.598312 4.125637 4.310311 6.403278 6.668565 6.089043 0.000000 3.237390 2.784469 4.339381 1.105345 2.171105 2.174061 2.704704 3.440747 4.913892 4.105043 4.621758 3.225972 6.407045 5.298690 5.022920 1.783342 0.000000 2.384591 2.076215 3.931805 2.187292 1.102908 3.501873 4.380419 4.316864 6.224026 5.672751 5.622654 2.551340 7.713596 4.927610 4.755954 2.482196 2.471139 0.000000 3.756542 2.104071 4.430336 2.195808 1.106771 2.828498 3.898417 3.143692 5.118782 4.911741 4.336471 3.313653 6.529023 5.734067 4.712609 2.499892 3.088538 1.795449 0.000000 4.365175 3.254599 4.102536 2.762676 3.564511 2.176469 1.097165 3.426625 3.454756 2.177235 3.907983 3.718359 4.735464 5.130391 4.173131 3.719879 2.481059 4.329584 4.265700 0.000000 6.135953 4.346740 6.604352 2.764096 3.398626 2.178748 3.428016 1.097711 3.453666 3.908189 2.173908 5.638638 4.731711 7.971738 6.577883 2.554098 3.775260 4.212764 2.946687 4.338239 0.000000 3.244848 1.019562 2.557222 2.921464 2.136369 2.918124 3.012255 3.722520 4.525363 3.865101 4.440851 2.108715 5.803233 4.019683 2.409466 3.898853 3.299778 2.983359 2.449060 3.051131 4.219741 0.000000 6.654378 5.082918 5.777948 4.735019 5.489643 3.454922 2.175954 3.907943 2.177034 1.097461 3.427176 5.758919 2.763475 6.846725 5.224649 5.540465 4.797528 6.456592 5.826647 2.499199 5.005609 4.430731 0.000000 7.929082 5.844265 7.759196 4.733105 5.383164 3.454335 3.908247 2.174401 2.177879 3.426733 1.097373 7.151733 2.761349 9.172607 7.294354 4.831369 5.574506 6.377859 4.944234 5.005306 2.494800 5.306559 4.338084 0.000000 9.107045 6.964266 8.319560 6.409592 6.988855 4.920530 4.615000 4.124717 2.182270 3.427479 2.734802 8.118623 1.104604 9.654292 7.498085 6.821123 7.038067 8.075068 6.704150 5.563068 4.824907 6.163990 3.749966 2.536133 0.000000 9.239100 7.347978 8.613709 6.394144 7.307156 4.892615 4.363115 4.342656 2.178613 3.101473 3.074498 8.372172 1.107588 9.843450 7.962855 6.774147 6.810336 8.341604 7.246382 5.194196 5.164736 6.661366 3.217496 3.170832 1.780422 0.000000 8.690698 6.734190 7.652140 6.411293 7.035504 4.921190 4.118449 4.621621 2.182139 2.722117 3.438354 7.668444 1.104407 8.847406 6.782480 7.036076 6.795786 8.111729 7.006065 4.817203 5.571283 5.897929 2.512558 3.766013 1.787389 1.780720 0.000000 2.273316 3.874654 2.087518 5.600637 4.869553 6.366371 6.141464 7.620406 8.355290 7.217090 8.510243 2.483341 9.601618 1.101004 3.429752 6.441848 5.065393 4.617502 5.738295 5.347452 8.055363 4.415291 7.343716 9.499291 10.206632 10.308881 9.464683 0.000000 3.584965 4.375235 2.136055 6.164262 5.626802 6.535895 5.938616 7.783221 7.970500 6.743808 8.413108 3.218960 9.025520 1.107638 2.836745 7.160624 5.635348 5.699327 6.457807 5.079621 8.422550 4.537380 6.616866 9.431249 9.686127 9.741035 8.694568 1.798845 0.000000 3.537129 4.360195 2.137005 6.574486 5.629257 7.096029 6.775387 8.206829 8.681302 7.627179 8.922537 3.195623 9.778345 1.107947 2.841018 7.499415 6.252987 5.565277 6.279917 6.099888 8.684420 4.599604 7.668280 9.852069 10.279994 10.608466 9.510918 1.796295 1.800528 0.000000 4.043041 2.768316 2.145010 5.148246 4.150429 5.120992 4.882970 5.830891 6.098776 5.405177 6.274959 2.841619 7.072709 3.287575 1.108809 6.123590 5.351869 4.686515 4.353773 4.713708 6.345634 2.274112 5.624369 7.053515 7.352763 8.049361 6.864717 4.105150 3.804106 3.367926 0.000000 4.451540 3.875743 2.103500 6.102107 5.341596 6.057894 5.465281 6.976832 6.869440 5.916816 7.336037 3.406777 7.731236 2.546498 1.101888 7.162424 6.010177 5.778558 5.799766 4.994221 7.644224 3.504942 5.825698 8.215916 8.177765 8.636154 7.319565 3.615277 2.610230 2.580266 1.781977 0.000000 4.116809 2.872524 2.153168 4.698186 4.229493 4.405992 3.721580 5.315247 5.121460 4.145995 5.620738 2.911504 6.063454 3.259532 1.110834 5.787759 4.687821 4.913684 4.693942 3.361782 6.079031 2.247303 4.140279 6.545584 6.573192 6.937775 5.743508 4.089390 3.307664 3.780809 1.802232 1.781518 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N2O</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="3.330944"
                                 y3="-1.230494"
                                 z3="0.494294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.425828"
                                 y3="-0.586166"
                                 z3="-0.698621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.086962"
                                 y3="1.013624"
                                 z3="-0.159819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.209057"
                                 y3="-2.06013"
                                 z3="0.547299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.825944"
                                 y3="-1.921474"
                                 z3="-0.612542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.375414"
                                 y3="-1.095584"
                                 z3="0.407101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.361108"
                                 y3="0.171183"
                                 z3="1.047101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.486873"
                                 y3="-1.405144"
                                 z3="-0.420224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.527899"
                                 y3="0.782277"
                                 z3="0.039745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.417278"
                                 y3="1.09332"
                                 z3="0.865059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.541945"
                                 y3="-0.484472"
                                 z3="-0.600726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.653073"
                                 y3="-0.317527"
                                 z3="-0.083493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.682112"
                                 y3="1.756605"
                                 z3="-0.125907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.367425"
                                 y3="1.373121"
                                 z3="0.464956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.33275"
                                 y3="2.052741"
                                 z3="-0.872412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.571719"
                                 y3="-3.10655"
                                 z3="0.549639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.326062"
                                 y3="-1.893695"
                                 z3="1.50005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.650968"
                                 y3="-2.635072"
                                 z3="-0.449696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.337559"
                                 y3="-2.158111"
                                 z3="-1.577127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.520907"
                                 y3="0.42941"
                                 z3="1.703722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.527235"
                                 y3="-2.379691"
                                 z3="-0.923809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.829471"
                                 y3="0.175576"
                                 z3="-1.020512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.38312"
                                 y3="2.063746"
                                 z3="1.376455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.390679"
                                 y3="-0.751873"
                                 z3="-1.242891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.151126"
                                 y3="1.664532"
                                 z3="-1.121747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.47274"
                                 y3="1.569249"
                                 z3="0.626791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.351366"
                                 y3="2.802699"
                                 z3="0.000626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.772292"
                                 y3="0.46874"
                                 z3="0.944942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.231478"
                                 y3="2.160102"
                                 z3="1.232447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.094847"
                                 y3="1.733699"
                                 z3="-0.288959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.155812"
                                 y3="1.781774"
                                 z3="-1.932944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.914635"
                                 y3="2.988416"
                                 z3="-0.863531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.353656"
                                 y3="2.269299"
                                 z3="-0.394469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-10-4-6-11(7-5-10)8-9-13-12(15)14(2)3/h4-7,13H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,11,7,8,4,5,9,6,12,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;;s7s9;s8s9;s1s2s3;s9;s3;s3;s4;s4;s5;s5;s7;s8;s2;s10;s11;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">1.0723079 0.2875855 0.2453016</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= 8001 NPrTT= 40272 LenC2= 7269 LenP2D= 23863.</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= 186 RedAO= T EigKep= 8.82D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33.</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">-651.634105099614</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.582707247358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051397852256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.837129256492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254422009134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.798007822096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039121434396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.910954323057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112946500961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956010682240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045056359183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956665365993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000654683753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956829913438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164547445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956853054712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023141274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956992668817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139614105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956992393017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000275799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956993058954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000665937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956993165530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956993212253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956993213741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956993213792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.956993213794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-651.956993214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.486077617474e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.449060157884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.182596213151e+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=154626592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124948 IEndB=      124948 NGot=   939524096 MDV=   788167013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167013 LenY=   788131976</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=  17391 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523576 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=154511327.</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= 17391 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 2.37D+02 6.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 5.90D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 1.62D-01 3.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 4.13D-05 5.42D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 4.12D-09 9.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 3.07D-13 4.47D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 1.84D-16 1.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 102 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 145.03 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">178.151 -10.175 153.089 20.317 8.722 103.863</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">275.150 -28.666 284.671 57.128 23.461 186.802</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">PT1808.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-19T01:08:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.70616 -14.01834 -14.00721 -10.00475 -9.93525 -9.92454 -9.91511 -9.91449 -9.91085 -9.90328 -9.90324 -9.90291 -9.90264 -9.89522 -9.89380 -0.93697 -0.84435 -0.82338 -0.77812 -0.71645 -0.67320 -0.67180 -0.65573 -0.63090 -0.60460 -0.55796 -0.54677 -0.51957 -0.51018 -0.48020 -0.44208 -0.43362 -0.41943 -0.41762 -0.40462 -0.39469 -0.38088 -0.37420 -0.37047 -0.36905 -0.36069 -0.35800 -0.34550 -0.34313 -0.33193 -0.32622 -0.31728 -0.31165 -0.30258 -0.29119 -0.28835 -0.22550 -0.21206 -0.19907 -0.19095 -0.18569</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.03856 -0.03361 0.02391 0.05476 0.08015 0.08556 0.09201 0.09586 0.10046 0.10988 0.11996 0.12322 0.13135 0.13304 0.14062 0.14324 0.15049 0.15310 0.15834 0.16277 0.16394 0.16972 0.17143 0.18603 0.19219 0.19855 0.19989 0.20676 0.21192 0.21517 0.24713 0.25305 0.25555 0.26216 0.26843 0.27321 0.28029 0.29149 0.29545 0.29788 0.30743 0.32196 0.32733 0.33309 0.35297 0.35543 0.36074 0.36834 0.37282 0.37905 0.38623 0.39012 0.39687 0.41327 0.41939 0.42029 0.42699 0.43277 0.44276 0.45984 0.47072 0.47771 0.49881 0.49917 0.52129 0.53739 0.56102 0.58198 0.61884 0.62780 0.64303 0.65695 0.66594 0.67824 0.68775 0.71952 0.74418 0.75622 0.77124 0.79158 0.82186 0.85153 0.86791 0.88800 0.89634 0.90987 0.92978 0.95022 0.95722 0.96767 0.98896 1.01111 1.02714 1.03879 1.04275 1.06114 1.07874 1.08586 1.09018 1.10437 1.12501 1.13824 1.14551 1.14846 1.18312 1.19113 1.23375 1.27216 1.29397 1.33388 1.36153 1.42886 1.48160 1.50539 1.70985 22.31713 22.38187 22.52055 22.53463 22.56567 22.57779 22.58042 22.62330 22.65953 22.67478 22.70444 22.78848 31.49468 31.51586 41.58247</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.333205 -0.403971 -0.150778 -0.549084 -0.380361 0.476751 -0.420708 -0.400507 0.431089 -0.395366 -0.382190 0.314008 -0.805821 -0.630635 -0.664550 0.209481 0.234283 0.260579 0.216341 0.242989 0.231200 0.325289 0.228610 0.227518 0.223539 0.236649 0.222221 0.286316 0.217763 0.219890 0.238570 0.239851 0.234238</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 C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.333205 -0.078682 -0.150778 -0.105320 0.096559 0.476751 -0.177718 -0.169306 0.431089 -0.166756 -0.154672 0.314008 -0.123412 0.093334 0.048109</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">-9.87419064e-01 1.34806697e+00 -6.70973372e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78151367e+02 -1.01746914e+01 1.53089223e+02 2.03166788e+01 8.72247124e+00 1.03863269e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0004 0.0005 0.0007 4.4880 6.7673 13.8220 21.3103 26.5806 31.1975</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <array dataType="xsd:double" id="a1.58" size="3">0.000005163 0.000006022 0.000002136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000004320 0.000007237 -0.000019816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000001835 -0.000004795 0.000009712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000002905 0.000004717 -0.000006996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000008757 0.000009303 0.000002030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000024952 -0.000001029 0.000021448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000021396 0.000032966 -0.000004544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000022101 -0.000038288 0.000030191</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.535276"
                        y3="0.565058"
                        z3="0.716212"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.211991"
                        y3="-1.02995"
                        z3="0.212648"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.118901"
                        y3="1.989635"
                        z3="-0.56129"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.920818"
                        y3="1.89129"
                        z3="0.598449"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.274411"
                        y3="1.016517"
                        z3="-0.39326"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.248292"
                        y3="-0.265736"
                        z3="-1.001247"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.386784"
                        y3="1.334915"
                        z3="0.429469"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.405516"
                        y3="-0.874391"
                        z3="0.027884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.293958"
                        y3="-1.194229"
                        z3="-0.792795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.431373"
                        y3="0.407859"
                        z3="0.636341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.76359"
                        y3="0.294145"
                        z3="0.104224"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.548704"
                        y3="-1.856516"
                        z3="0.221568"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.49447"
                        y3="-1.391362"
                        z3="-0.406865"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.471028"
                        y3="-2.058796"
                        z3="0.953484"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.492806"
                        y3="3.031729"
                        z3="-0.588815"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.415272"
                        y3="1.804992"
                        z3="-1.511213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.737651"
                        y3="2.609336"
                        z3="0.415149"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.432654"
                        y3="2.146905"
                        z3="1.558292"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.407227"
                        y3="-0.531421"
                        z3="-1.653774"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4362"
                        y3="2.321345"
                        z3="0.908513"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.948065"
                        y3="-0.194667"
                        z3="1.059007"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.250812"
                        y3="-2.176803"
                        z3="-1.279732"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.281109"
                        y3="0.682259"
                        z3="1.274213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.015854"
                        y3="-1.744417"
                        z3="1.216231"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.343435"
                        y3="-1.696628"
                        z3="-0.533143"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.207082"
                        y3="-2.90187"
                        z3="0.120352"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.88822"
                        y3="-0.495077"
                        z3="-0.910695"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.364821"
                        y3="-2.198823"
                        z3="-1.153899"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.227866"
                        y3="-1.725052"
                        z3="0.353614"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.294194"
                        y3="-1.763121"
                        z3="2.007412"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.062919"
                        y3="-2.988128"
                        z3="0.966325"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.492968"
                        y3="-2.297767"
                        z3="0.484182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O/c1-10-4-6-11(7-5-10)8-9-13-12(15)14(2)3/h4-7,13H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,11,7,8,4,5,9,6,12,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s6;;s7s9;s8s9;s1s2s3;s9;s3;s3;s4;s4;s5;s5;s7;s8;s2;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
