<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000046006</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.2706"
                        y3="-0.4861"
                        z3="0.8332"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.3132"
                        y3="0.7897"
                        z3="-1.1101"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.0356"
                        y3="1.0432"
                        z3="-0.0570"/>
                  <atom elementType="N" id="a4" x3="4.0879" y3="0.8399" z3="0.3832"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.5935"
                        y3="-0.0251"
                        z3="0.9327"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.3298"
                        y3="0.3970"
                        z3="-1.4032"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.2918"
                        y3="1.7272"
                        z3="0.4627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9275"
                        y3="2.0735"
                        z3="-0.2203"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3559"
                        y3="-0.7534"
                        z3="0.4979"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1065"
                        y3="-0.2730"
                        z3="0.8735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4700"
                        y3="-1.9024"
                        z3="-0.2767"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0440"
                        y3="-0.9505"
                        z3="0.4695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3196"
                        y3="-2.5798"
                        z3="-0.6808"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9374"
                        y3="-2.1038"
                        z3="-0.3077"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8514"
                        y3="0.4267"
                        z3="-0.0683"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.9257"
                        y3="1.7768"
                        z3="-0.3286"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.4304"
                        y3="-0.7238"
                        z3="1.0623"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.4353"
                        y3="0.4659"
                        z3="1.9019"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0326"
                        y3="-0.4279"
                        z3="-1.2533"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.7855"
                        y3="1.1563"
                        z3="-2.0472"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4008"
                        y3="0.0588"
                        z3="-1.8684"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0614"
                        y3="2.1855"
                        z3="1.4290"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.5974"
                        y3="2.4915"
                        z3="-0.2580"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0762"
                        y3="0.9725"
                        z3="0.5729"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6359"
                        y3="2.4387"
                        z3="0.7689"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0821"
                        y3="1.6345"
                        z3="-0.7555"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3249"
                        y3="2.9019"
                        z3="-0.8161"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.0143"
                        y3="0.6185"
                        z3="1.4884"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4419"
                        y3="-2.2921"
                        z3="-0.5660"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.4025"
                        y3="-3.4792"
                        z3="-1.2838"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.8294"
                        y3="-2.6369"
                        z3="-0.6251"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.4277"
                        y3="0.4646"
                        z3="1.2633"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.8697"
                        y3="1.2794"
                        z3="-0.5640"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.1200"
                        y3="2.6280"
                        z3="0.3285"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.4478"
                        y3="2.1202"
                        z3="-1.2490"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 19 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19N2O2/c1-13-12(15)16-11-7-5-6-10(8-11)9-14(2,3)4/h5-8,13H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,7,8,13,11,14,10,5,9,12,15,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s9;s9;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s4;s16;s16;s16;/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-5897.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=000046006.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000046006</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 15 15 5 6 7 8 15 16 32 9 17 18 19 20 21 22 23 24 25 26 27 10 11 12 28 13 29 14 14 30 31 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3611 1.4083 1.2275 1.5219 1.522 1.5218 1.5219 1.3797 1.4444 1.0153 1.5004 1.0979 1.0979 1.094 1.095 1.0926 1.094 1.0941 1.0941 1.094 1.0926 1.0951 1.3903 1.3904 1.3949 1.0869 1.3948 1.0863 1.3948 1.3949 1.086 1.0866 1.0927 1.0927 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">12 5 5 5 6 6 7 15 15 16 3 3 3 9 9 17 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 5 5 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 1 1 2 4 4 4 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">15 6 7 8 7 8 8 16 32 32 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 12 28 28 13 29 29 10 14 14 14 30 30 13 31 31 2 4 4 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">114.9467 109.4703 109.4634 109.4803 109.4709 109.4679 109.4746 123.561 118.2228 118.2162 113.0723 107.5806 107.5775 110.7361 110.7347 106.8718 108.852 107.8333 110.1 109.6396 111.7866 108.5472 108.4257 108.6389 108.4313 110.3661 110.5483 110.3639 108.8468 110.1158 107.8356 111.7636 109.6423 108.5556 119.6867 119.6624 120.6509 119.6779 120.8299 119.4883 119.6727 121.2129 119.1108 120.0116 119.9931 119.9953 119.9995 120.0068 119.9935 120.0036 120.3783 119.618 123.6523 110.7476 125.6 108.1798 108.1836 111.4284 109.3005 109.8475 109.8498</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">15 15 12 12 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 16 16 32 32 15 15 15 32 32 32 3 3 17 17 18 18 5 5 11 11 5 5 10 10 9 9 28 28 9 9 29 29 1 1 10 10 11 11 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">10 14 2 4 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 2 1 2 33 34 35 33 34 35 10 11 10 11 10 11 12 28 12 28 13 29 13 29 1 14 1 14 14 30 14 30 13 31 13 31 12 31 12 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-89.9839 89.9942 -0.1088 -179.9939 60.0075 -62.5855 -177.4034 -179.9983 57.4087 -57.4093 -59.9934 177.4136 62.5957 52.798 171.6746 -70.0611 -67.1916 51.685 169.9493 172.8066 -68.3169 49.9474 60.0322 179.9989 -60.0337 -179.974 -60.0073 59.9601 -59.9763 59.9905 179.9578 -52.849 69.9881 -171.7272 -172.8514 -50.0142 68.2704 67.149 -170.0138 -51.7291 -179.9969 0.1207 0.0439 -179.8385 -119.9256 121.7776 0.9233 60.0337 -58.2632 -179.1174 90.0073 -90.0004 -149.1746 30.8177 -30.8058 149.1865 179.9802 0.6924 -0.0121 -179.2999 -179.9866 -0.6883 0.0057 179.3039 179.9918 0.0137 -0.7108 179.3111 -0.0009 179.8455 -179.314 0.5324 -179.9872 0.0761 -0.009 -179.9458 0.0026 179.9399 -179.8438 0.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9045 NPrTT= 45543 LenC2= 8185 LenP2D= 26741.</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= 198 RedAO= T EigKep= 6.71D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 186</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="99">0.00207 0.00233 0.00278 0.00525 0.00610 0.01052 0.01106 0.01330 0.01704 0.01845 0.02006 0.02116 0.02154 0.02169 0.02172 0.02197 0.02285 0.02452 0.03219 0.04583 0.04667 0.05087 0.05602 0.05662 0.05749 0.05768 0.05802 0.05830 0.05898 0.06459 0.06612 0.07510 0.07794 0.09085 0.13017 0.14821 0.15361 0.15456 0.15853 0.15939 0.15987 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16008 0.16036 0.16086 0.16139 0.16279 0.16483 0.16710 0.21251 0.21968 0.22272 0.23352 0.24064 0.24436 0.24972 0.25186 0.28012 0.29102 0.30243 0.30513 0.30596 0.33732 0.33937 0.33969 0.34111 0.34239 0.34339 0.34347 0.34349 0.34367 0.34376 0.34486 0.34495 0.34583 0.34614 0.34706 0.35158 0.35221 0.35270 0.35291 0.37982 0.40044 0.41875 0.43017 0.45086 0.45863 0.46293 0.46582 0.47283 0.48417 0.49484 0.53983 0.88704</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.78694316D-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">0.00099187 0.00000086</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000039 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">2.66628 2.74388 2.37472 2.99275 2.88052 2.88403 2.89222 2.56900 2.77817 1.93110 2.84836 2.08494 2.08603 2.08043 2.08060 2.07625 2.08017 2.08021 2.08015 2.08074 2.07840 2.08119 2.67521 2.68215 2.66468 2.06421 2.67097 2.07197 2.66781 2.66873 2.06762 2.06691 2.08620 2.08627 2.07972 2.06780 1.92516 1.87761 1.94028 1.90979 1.90645 1.90412 2.14221 2.04716 2.09366 1.98680 1.82766 1.82139 1.95384 1.96153 1.90301 1.90597 1.89771 1.90470 1.91794 1.91515 1.92214 1.90508 1.90618 1.90764 1.91393 1.91588 1.91503 1.90036 1.92935 1.88872 1.91103 1.91450 1.91965 2.08062 2.11330 2.08920 2.08673 2.10974 2.08651 2.09229 2.10052 2.09027 2.12447 2.04698 2.11129 2.10289 2.09414 2.08600 2.07916 2.08429 2.11974 2.16380 1.87645 2.24290 1.93330 1.93215 1.89478 1.90350 1.89844 1.90110 -0.73302 2.44058 -0.02503 3.12500 0.97793 -1.16152 3.12259 3.05984 0.92040 -1.07868 -1.13961 3.00414 1.00506 1.00393 3.09661 -1.08955 -1.05834 1.03434 3.13136 3.14146 -1.04905 1.04798 1.01819 3.11054 -1.07741 3.10990 -1.08094 1.01429 -1.08847 1.00388 3.09911 -1.04451 1.05546 -3.12451 3.11023 -1.07299 1.03022 1.02334 3.12330 -1.05667 3.12723 -0.00542 0.00443 -3.12822 -2.06682 2.10251 0.01656 1.05551 -1.05835 3.13888 1.40603 -1.72406 -2.80861 0.34449 -0.65993 2.49317 -3.03630 0.08334 0.09394 -3.06960 3.10659 -0.05134 -0.02344 3.10182 3.07666 -0.09810 -0.04327 3.06515 -0.04486 3.11574 3.11297 -0.00962 3.14004 -0.00078 0.03019 -3.11063 0.04166 -3.10072 -3.11885 0.02196</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">0.00008 -0.00007 0.00008 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">0.00005 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00007 0.00002 -0.00003 0.00000 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00007 0.00002 -0.00009 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00048 -0.00030 0.00017 0.00031 0.00060 0.00054 0.00055 0.00061 0.00055 0.00056 0.00058 0.00052 0.00054 0.00033 0.00034 0.00036 0.00031 0.00032 0.00033 0.00033 0.00034 0.00036 0.00012 0.00011 0.00011 0.00016 0.00015 0.00015 0.00014 0.00014 0.00014 -0.00004 -0.00007 -0.00003 -0.00007 -0.00010 -0.00006 -0.00005 -0.00008 -0.00004 -0.00005 0.00010 0.00012 0.00027 0.00010 0.00012 0.00013 -0.00007 -0.00005 -0.00004 -0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00006 0.00001 0.00006 0.00001 0.00004 -0.00004 0.00003 -0.00004 0.00005 -0.00013 0.00009 -0.00009 -0.00006 -0.00001 0.00001 0.00006 -0.00007 -0.00011 0.00011 0.00006 -0.00001 0.00004 -0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">0.00018 -0.00021 0.00011 -0.00010 -0.00002 -0.00003 -0.00001 0.00005 0.00001 0.00002 0.00005 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00026 -0.00009 0.00007 0.00002 0.00001 0.00011 -0.00012 -0.00001 0.00004 -0.00005 0.00005 0.00002 -0.00001 0.00008 -0.00008 -0.00006 -0.00002 0.00002 -0.00011 -0.00001 0.00011 0.00001 -0.00002 -0.00008 -0.00001 0.00002 0.00006 0.00003 0.00001 0.00001 -0.00003 -0.00024 0.00007 0.00018 -0.00004 0.00010 -0.00006 -0.00002 -0.00003 0.00005 0.00005 -0.00004 -0.00002 -0.00022 0.00011 0.00012 0.00001 -0.00006 0.00006 -0.00008 -0.00007 0.00015 0.00008 0.00006 -0.00014 -0.00002 -0.00013 -0.00008 0.00006 0.00007 0.00010 -0.00047 -0.00052 0.00106 0.00107 0.00031 0.00016 0.00023 0.00031 0.00016 0.00023 0.00022 0.00007 0.00014 0.00046 0.00045 0.00040 0.00042 0.00041 0.00036 0.00050 0.00049 0.00045 0.00104 0.00100 0.00098 0.00098 0.00094 0.00092 0.00104 0.00100 0.00098 0.00080 0.00051 0.00072 0.00082 0.00053 0.00075 0.00083 0.00054 0.00075 -0.00066 -0.00065 0.00045 0.00046 0.00103 0.00105 0.00105 -0.00010 -0.00008 -0.00008 0.00001 -0.00035 0.00013 -0.00023 0.00004 -0.00031 -0.00046 -0.00053 -0.00011 -0.00017 0.00017 0.00024 -0.00019 -0.00012 0.00023 0.00028 0.00030 0.00035 0.00030 0.00000 0.00024 -0.00006 -0.00013 0.00006 -0.00017 0.00002 -0.00012 -0.00032 0.00017 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">0.00023 -0.00019 0.00012 -0.00007 -0.00001 -0.00004 0.00000 0.00005 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00008 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00023 -0.00006 0.00008 0.00000 -0.00001 0.00011 -0.00014 0.00000 0.00001 -0.00004 0.00012 0.00004 -0.00004 0.00008 -0.00014 -0.00007 -0.00004 0.00002 -0.00011 0.00001 0.00010 0.00002 -0.00004 -0.00008 -0.00003 0.00003 0.00008 0.00004 -0.00001 0.00005 -0.00005 -0.00028 0.00009 0.00020 -0.00006 0.00013 -0.00006 -0.00004 -0.00003 0.00006 0.00007 -0.00005 -0.00002 -0.00025 0.00011 0.00014 0.00000 -0.00008 0.00008 -0.00009 -0.00009 0.00018 0.00015 0.00008 -0.00022 -0.00001 -0.00018 -0.00006 0.00008 0.00008 0.00011 -0.00095 -0.00082 0.00123 0.00138 0.00090 0.00070 0.00077 0.00091 0.00071 0.00079 0.00080 0.00060 0.00067 0.00079 0.00079 0.00076 0.00073 0.00073 0.00070 0.00083 0.00083 0.00080 0.00116 0.00112 0.00110 0.00113 0.00109 0.00107 0.00118 0.00114 0.00112 0.00076 0.00044 0.00069 0.00075 0.00044 0.00068 0.00078 0.00046 0.00070 -0.00071 -0.00055 0.00056 0.00072 0.00113 0.00117 0.00118 -0.00017 -0.00014 -0.00012 -0.00004 -0.00039 0.00016 -0.00020 0.00003 -0.00032 -0.00040 -0.00051 -0.00005 -0.00016 0.00021 0.00020 -0.00015 -0.00016 0.00028 0.00015 0.00039 0.00026 0.00024 -0.00001 0.00025 0.00000 -0.00020 -0.00005 -0.00006 0.00008 -0.00013 -0.00028 0.00011 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">2.66651 2.74369 2.37484 2.99268 2.88051 2.88399 2.89222 2.56905 2.77820 1.93112 2.84840 2.08494 2.08602 2.08046 2.08056 2.07626 2.08016 2.08021 2.08014 2.08073 2.07838 2.08118 2.67522 2.68213 2.66465 2.06422 2.67097 2.07196 2.66773 2.66875 2.06761 2.06690 2.08617 2.08624 2.07970 2.06756 1.92510 1.87770 1.94028 1.90978 1.90656 1.90398 2.14221 2.04718 2.09362 1.98692 1.82770 1.82135 1.95392 1.96139 1.90294 1.90593 1.89774 1.90459 1.91794 1.91525 1.92215 1.90504 1.90610 1.90761 1.91395 1.91597 1.91507 1.90034 1.92940 1.88867 1.91076 1.91459 1.91985 2.08056 2.11343 2.08914 2.08669 2.10971 2.08657 2.09236 2.10047 2.09025 2.12421 2.04709 2.11142 2.10288 2.09406 2.08609 2.07907 2.08420 2.11992 2.16394 1.87653 2.24268 1.93329 1.93196 1.89472 1.90358 1.89851 1.90121 -0.73396 2.43976 -0.02380 3.12638 0.97883 -1.16082 3.12337 3.06075 0.92111 -1.07789 -1.13881 3.00473 1.00573 1.00472 3.09740 -1.08879 -1.05761 1.03507 3.13206 -3.14089 -1.04822 1.04878 1.01935 3.11165 -1.07632 3.11103 -1.07985 1.01536 -1.08728 1.00502 3.10023 -1.04375 1.05590 -3.12383 3.11098 -1.07256 1.03090 1.02411 3.12376 -1.05596 3.12652 -0.00597 0.00499 -3.12750 -2.06568 2.10368 0.01774 1.05534 -1.05848 3.13877 1.40599 -1.72445 -2.80845 0.34429 -0.65990 2.49284 -3.03670 0.08283 0.09389 -3.06976 3.10680 -0.05114 -0.02359 3.10166 3.07694 -0.09795 -0.04288 3.06541 -0.04462 3.11573 3.11322 -0.00962 3.13984 -0.00083 0.03013 -3.11055 0.04153 -3.10100 -3.11874 0.02192</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">0.000085 0.000015 0.003760 0.000992</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">-1.619862e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 15 15 5 6 7 8 15 16 32 9 17 18 19 20 21 22 23 24 25 26 27 10 11 12 28 13 29 14 14 30 31 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4109 1.452 1.2566 1.5837 1.5243 1.5262 1.5305 1.3595 1.4701 1.0219 1.5073 1.1033 1.1039 1.1009 1.101 1.0987 1.1008 1.1008 1.1008 1.1011 1.0998 1.1013 1.4157 1.4193 1.4101 1.0923 1.4134 1.0964 1.4117 1.4122 1.0941 1.0938 1.104 1.104 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">12 5 5 5 6 6 7 15 15 16 3 3 3 9 9 17 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 5 5 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 1 1 2 4 4 4 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">15 6 7 8 7 8 8 16 32 32 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 12 28 28 13 29 29 10 14 14 14 30 30 13 31 31 2 4 4 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">118.476 110.3037 107.5793 111.1696 109.4227 109.2313 109.0979 122.7396 117.2938 119.9579 113.8353 104.717 104.358 111.9466 112.3871 109.0344 109.2042 108.731 109.1314 109.8897 109.7299 110.1303 109.1529 109.2161 109.2997 109.66 109.7719 109.7231 108.8824 110.5435 108.2155 109.494 109.6926 109.9879 119.2109 121.0832 119.7026 119.5609 120.8792 119.548 119.8792 120.3506 119.7635 121.723 117.2833 120.9678 120.4864 119.9854 119.5193 119.1271 119.4208 121.4521 123.9764 107.5127 128.5088 110.7701 110.7039 108.5629 109.0624 108.7724 108.9251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">15 15 12 12 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 16 16 32 32 15 15 15 32 32 32 3 3 17 17 18 18 5 5 11 11 5 5 10 10 9 9 28 28 9 9 29 29 1 1 10 10 11 11 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">10 14 2 4 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 2 1 2 33 34 35 33 34 35 10 11 10 11 10 11 12 28 12 28 13 29 13 29 1 14 1 14 14 30 14 30 13 31 13 31 12 31 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-41.9987 139.8347 -1.4342 179.0493 56.031 -66.55 178.9114 175.316 52.7349 -61.8036 -65.2947 172.1243 57.5857 57.5208 177.4225 -62.4269 -60.6385 59.2633 179.4139 -180.0076 -60.1059 60.0447 58.338 178.2206 -61.7313 178.184 -61.9334 58.1147 -62.3646 57.518 177.5661 -59.846 60.4733 -179.0214 178.2028 -61.4779 59.0274 58.6328 178.9521 -60.5426 179.1773 -0.3104 0.2536 -179.234 -118.42 120.4652 0.9488 60.476 -60.6388 179.8448 80.5594 -98.7812 -160.9217 19.7376 -37.8114 142.8479 -173.9673 4.775 5.3826 -175.8752 177.9945 -2.9415 -1.3429 177.7211 176.2797 -5.6207 -2.4795 175.6201 -2.5705 178.5186 178.36 -0.5509 179.911 -0.0449 1.7298 -178.2261 2.387 -177.658 -178.697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.2706"
                                 y3="-0.4861"
                                 z3="0.8332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.3132"
                                 y3="0.7897"
                                 z3="-1.1101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.0356"
                                 y3="1.0432"
                                 z3="-0.0570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="4.0879" y3="0.8399" z3="0.3832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.5935"
                                 y3="-0.0251"
                                 z3="0.9327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.3298"
                                 y3="0.3970"
                                 z3="-1.4032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.2918"
                                 y3="1.7272"
                                 z3="0.4627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9275"
                                 y3="2.0735"
                                 z3="-0.2203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3559"
                                 y3="-0.7534"
                                 z3="0.4979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.1065"
                                 y3="-0.2730"
                                 z3="0.8735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.4700"
                                 y3="-1.9024"
                                 z3="-0.2767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.0440"
                                 y3="-0.9505"
                                 z3="0.4695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3196"
                                 y3="-2.5798"
                                 z3="-0.6808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9374"
                                 y3="-2.1038"
                                 z3="-0.3077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.8514"
                                 y3="0.4267"
                                 z3="-0.0683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.9257"
                                 y3="1.7768"
                                 z3="-0.3286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.4304"
                                 y3="-0.7238"
                                 z3="1.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.4353"
                                 y3="0.4659"
                                 z3="1.9019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.0326"
                                 y3="-0.4279"
                                 z3="-1.2533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.7855"
                                 y3="1.1563"
                                 z3="-2.0472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4008"
                                 y3="0.0588"
                                 z3="-1.8684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.0614"
                                 y3="2.1855"
                                 z3="1.4290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.5974"
                                 y3="2.4915"
                                 z3="-0.2580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.0762"
                                 y3="0.9725"
                                 z3="0.5729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.6359"
                                 y3="2.4387"
                                 z3="0.7689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.0821"
                                 y3="1.6345"
                                 z3="-0.7555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3249"
                                 y3="2.9019"
                                 z3="-0.8161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.0143"
                                 y3="0.6185"
                                 z3="1.4884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4419"
                                 y3="-2.2921"
                                 z3="-0.5660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.4025"
                                 y3="-3.4792"
                                 z3="-1.2838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.8294"
                                 y3="-2.6369"
                                 z3="-0.6251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.4277"
                                 y3="0.4646"
                                 z3="1.2633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.8697"
                                 y3="1.2794"
                                 z3="-0.5640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.1200"
                                 y3="2.6280"
                                 z3="0.3285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.4478"
                                 y3="2.1202"
                                 z3="-1.2490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N2O2/c1-13-12(15)16-11-7-5-6-10(8-11)9-14(2,3)4/h5-8,13H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,7,8,13,11,14,10,5,9,12,15,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s9;s9;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.325058 0.000000 5.593476 5.457375 0.000000 2.294200 2.319919 7.139983 0.000000 4.886910 5.377047 1.521914 6.759533 0.000000 6.094738 5.664236 1.521967 7.642621 2.485304 0.000000 6.935493 6.854096 1.521835 8.426921 2.485091 2.485248 0.000000 5.028465 4.519228 1.521864 6.170172 2.485375 2.485226 2.485222 0.000000 3.651764 4.292915 2.521325 5.673334 1.500375 2.972185 3.843712 2.972188 0.000000 2.386973 3.304383 3.343328 4.367142 2.500026 4.002740 4.656854 3.165202 1.390273 0.000000 4.150888 4.717474 3.343042 6.232650 2.499831 3.164664 4.656529 4.002533 1.390405 2.415996 0.000000 1.361063 2.671011 4.571124 3.532465 3.781842 4.944986 5.969999 4.295371 2.408148 1.394945 2.789825 0.000000 3.658540 4.297611 4.570767 5.679128 3.781600 4.294707 5.969608 4.944755 2.408109 2.789729 1.394843 2.416033 0.000000 2.386635 3.302880 5.074563 4.366734 4.280986 5.065878 6.527987 5.066076 2.780611 2.415945 2.416009 1.394813 1.394930 0.000000 1.408274 1.227508 5.919203 1.379681 5.554553 6.323771 7.280012 5.056969 4.406199 3.182097 4.913516 2.335081 4.412419 3.181845 0.000000 3.676962 2.900046 7.999640 1.444420 7.834289 8.438714 9.251536 6.860474 6.822281 5.565048 7.378630 4.810688 6.827678 5.564713 2.488623 0.000000 5.710551 6.324472 2.128612 7.709161 1.097898 2.710167 2.666258 3.424713 2.150110 3.359639 2.650507 4.519188 4.019976 4.781106 6.485593 8.832441 0.000000 4.918731 5.632517 2.128597 6.708089 1.097933 3.424699 2.666227 2.710345 2.150119 2.650828 3.359605 4.020384 4.519161 4.781296 5.642023 7.802430 1.763672 0.000000 6.639819 6.463144 2.142260 8.380213 2.647990 1.094010 2.767001 3.428635 3.215179 4.467833 3.113650 5.386373 4.329526 5.329512 7.037331 9.271834 2.410852 3.647675 0.000000 6.904385 6.181156 2.129798 8.246052 3.419996 1.094959 2.623331 2.762423 4.003429 4.910033 4.225146 5.839217 5.276169 5.996657 6.963965 8.900765 3.651008 4.230258 1.789141 0.000000 5.423794 4.830220 2.157124 6.912528 2.808974 1.092626 3.434162 2.645612 2.711247 3.590532 2.691877 4.283820 3.564267 4.272728 5.564289 7.681153 3.203364 3.792372 1.810524 1.775914 0.000000 6.898308 7.002200 2.136659 8.325589 2.699592 3.428604 1.094010 2.699308 4.101684 4.689780 5.131831 6.067969 6.415638 6.811918 7.288490 9.166469 2.999443 2.413475 3.745053 3.635841 4.260668 0.000000 7.564803 7.167886 2.139438 8.864161 3.430256 2.702818 1.094054 2.702686 4.648450 5.393601 5.393268 6.648460 6.648039 7.193974 7.732012 9.550142 3.666502 3.666456 3.135685 2.375537 3.651913 1.796358 0.000000 7.494714 7.580840 2.136778 9.167022 2.699715 2.699275 1.094075 3.428656 4.101827 5.132207 4.689515 6.416032 6.067606 6.811935 7.972194 10.074602 2.413629 2.999540 2.526901 2.926536 3.735312 1.798359 1.796387 0.000000 4.880505 4.673888 2.142123 5.955402 2.648422 3.428681 2.766549 1.094038 3.215796 3.115016 4.468328 4.331072 5.386986 5.330595 4.988478 6.685597 3.647975 2.411363 4.248630 3.767725 3.633779 2.526439 3.134931 3.744839 0.000000 4.273349 3.516744 2.157244 5.353216 2.808669 2.646333 3.434353 1.092640 2.710728 2.691467 3.590178 3.564148 4.283376 4.272446 4.171744 6.024629 3.792161 3.202897 3.634109 3.034063 2.336738 3.735220 3.652299 4.260954 1.810311 0.000000 5.942841 5.104880 2.129811 6.842088 3.420201 2.762071 2.623727 1.095058 4.003345 4.225640 4.909491 5.276669 5.838542 5.996508 5.786182 7.353551 4.230392 3.651549 3.767619 2.587678 3.032542 2.927309 2.375744 3.636146 1.789274 1.776099 0.000000 2.621106 3.492673 3.420071 4.254237 2.715750 4.404878 4.536329 2.949070 2.159419 1.086911 3.404347 2.149399 3.876565 3.397444 3.266855 5.389503 3.695006 2.460795 4.975802 5.197273 4.156531 4.340281 5.250033 5.156189 2.541731 2.684686 3.982902 0.000000 5.237084 5.692496 3.425753 7.304019 2.721833 2.953054 4.542590 4.409374 2.163071 3.406320 1.086347 3.876035 2.144786 3.394384 5.971483 8.419848 2.467399 3.700964 2.545182 3.986311 2.687874 5.162529 5.255842 4.346751 4.981171 4.159706 5.201334 4.311078 0.000000 4.537158 5.062480 5.374975 6.449590 4.652328 4.858834 6.729303 5.855692 3.393142 3.875729 2.154090 3.400110 1.086003 2.154026 5.226984 7.545042 4.718537 5.463037 4.742256 5.789243 4.105168 7.268814 7.368766 6.716282 6.384073 5.185642 6.680779 4.962554 2.466495 0.000000 2.635761 3.494406 6.126508 4.266806 5.367521 6.035506 7.595905 6.038711 3.867148 3.403165 3.398075 2.158459 2.150480 1.086555 3.277218 5.399605 5.845748 5.848142 6.295821 6.923716 5.167900 7.885201 8.230371 7.883545 6.301845 5.170947 6.926254 4.296946 4.285602 2.474820 0.000000 2.396226 3.195282 7.601238 1.015328 7.046017 8.203268 8.846739 6.721473 5.959815 4.610311 6.538895 3.752606 5.965296 4.609437 2.063811 2.122267 7.949996 6.892647 8.871669 8.882258 7.523339 8.663358 9.374172 9.542470 6.395995 5.983487 7.474085 4.450362 7.624771 6.735882 4.465033 0.000000 4.245313 3.631353 8.922848 2.065226 8.692962 9.279746 10.223048 7.845065 7.580844 6.339662 8.004848 5.415529 7.294827 5.986595 3.175366 1.092683 9.651400 8.701464 10.072018 9.769233 8.461235 10.169553 10.541490 11.009062 7.710683 6.963497 8.357483 6.266625 9.046453 7.905876 5.627181 2.466230 0.000000 4.251049 3.650622 8.317092 2.065315 8.179369 8.909280 9.455762 7.090551 7.307520 6.002427 8.019906 5.425801 7.597968 6.347348 3.185862 1.092737 9.213163 8.014538 9.778073 9.333691 8.245580 9.257700 9.736040 10.332614 6.772885 6.374021 7.537351 5.634225 9.065862 8.390197 6.281447 2.456304 1.782506 0.000000 3.983536 2.519135 7.653892 2.105415 7.677371 7.967701 8.914313 6.457930 6.707620 5.565434 7.221290 4.895743 6.718702 5.572354 2.609691 1.092451 8.688871 7.748674 8.854943 8.327872 7.178882 8.920899 9.106898 9.764380 6.417536 5.573082 6.831392 5.445989 8.209924 7.408097 5.465827 3.008831 1.788287 1.788357 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9154043 0.2760685 0.2359594</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-10.10073 -10.10045 -10.09394 -10.09181 -10.08204 -10.04902 -10.03163 -10.03013 -10.02525 -10.02248 -10.00816 -1.13805 -1.09208 -1.05100 -0.94941 -0.92119 -0.85788 -0.83785 -0.83613 -0.81062 -0.79373 -0.74974 -0.72426 -0.68791 -0.67745 -0.64322 -0.63132 -0.62727 -0.62267 -0.60424 -0.58021 -0.56928 -0.55062 -0.54010 -0.52766 -0.52001 -0.51887 -0.51462 -0.51329 -0.51052 -0.50797 -0.50005 -0.49625 -0.49379 -0.47088 -0.46029 -0.45082 -0.44067 -0.43541 -0.42930 -0.36261 -0.35707 -0.34624 -0.33033 -0.30900</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.17675 -0.16058 -0.12005 -0.09567 -0.08459 -0.07907 -0.07690 -0.06498 -0.04233 -0.03555 -0.02658 -0.02338 -0.02030 -0.00755 -0.00498 -0.00347 -0.00149 0.01129 0.01348 0.02956 0.03142 0.03628 0.03936 0.05464 0.05933 0.06669 0.07141 0.07795 0.08747 0.09398 0.09799 0.11589 0.12165 0.12447 0.13137 0.13776 0.14288 0.14973 0.15229 0.15699 0.16044 0.16404 0.17438 0.18233 0.18403 0.19616 0.20219 0.20481 0.20634 0.21540 0.21654 0.23630 0.25205 0.26125 0.26855 0.27596 0.28368 0.28724 0.30118 0.32325 0.32595 0.33274 0.34925 0.35002 0.36506 0.40245 0.41689 0.43406 0.44513 0.45992 0.47135 0.48077 0.49721 0.51035 0.51735 0.53017 0.54601 0.56141 0.58516 0.59595 0.63084 0.64377 0.66330 0.68981 0.70382 0.70859 0.75546 0.76668 0.77893 0.79273 0.79730 0.80990 0.81319 0.82414 0.84268 0.85244 0.88122 0.89720 0.90457 0.91437 0.93809 0.96393 0.97987 0.98350 0.98627 0.99065 1.00231 1.01743 1.02633 1.05328 1.08346 1.10514 1.13221 1.14864 1.16140 1.21809 1.23201 1.27615 1.34999 1.44496 1.58022 1.67415 22.20462 22.26659 22.34561 22.41275 22.41704 22.42483 22.43757 22.46977 22.49512 22.54820 22.57436 22.68207 31.28950 31.37423 41.43778 41.46455</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 id="a25"
                                 x3="-1.527367"
                                 y3="2.592698"
                                 z3="0.664457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.805891"
                                 y3="1.589209"
                                 z3="-0.64044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.02632"
                                 y3="2.852792"
                                 z3="-1.046076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.173856"
                                 y3="0.522951"
                                 z3="1.195322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.614593"
                                 y3="-2.565271"
                                 z3="-0.107136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.677226"
                                 y3="-3.98346"
                                 z3="-0.819994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.673549"
                                 y3="-3.081308"
                                 z3="-0.673532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.550489"
                                 y3="0.025023"
                                 z3="0.427405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.384002"
                                 y3="2.039283"
                                 z3="-0.922675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.139838"
                                 y3="2.492368"
                                 z3="0.800339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.868695"
                                 y3="2.849826"
                                 z3="-0.413977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N2O2/c1-13-12(15)16-11-7-5-6-10(8-11)9-14(2,3)4/h5-8,13H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,7,8,13,11,14,10,5,9,12,15,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s9;s9;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.393090 0.000000 5.575644 4.663950 0.000000 2.268127 2.356830 6.864756 0.000000 4.980998 4.716542 1.583697 6.596637 0.000000 5.939809 5.164813 1.524305 7.344784 2.550867 0.000000 6.981590 5.942195 1.526162 8.160178 2.509431 2.489950 0.000000 5.028932 3.557045 1.530499 5.865399 2.569275 2.490542 2.489991 0.000000 3.745773 4.031986 2.590229 5.634743 1.507285 3.024874 3.880511 3.135417 0.000000 2.464010 2.838719 3.330644 4.253405 2.521646 3.922099 4.678524 3.210297 1.415659 0.000000 4.227104 4.977646 3.522552 6.344310 2.548612 3.397380 4.756874 4.295329 1.419333 2.451488 0.000000 1.410936 2.834076 4.550518 3.585313 3.814387 4.828535 5.982532 4.341256 2.441738 1.410087 2.816975 0.000000 3.705162 4.994020 4.725992 5.915903 3.840561 4.470590 6.070277 5.228571 2.451740 2.825064 1.413416 2.434809 0.000000 2.410371 4.066563 5.148737 4.613409 4.343494 5.082911 6.594245 5.247201 2.837528 2.455609 2.453058 1.411746 1.412231 0.000000 1.451998 1.256648 5.539083 1.359456 5.286349 6.001249 6.875954 4.621352 4.331499 2.980685 5.094947 2.460207 4.814542 3.635289 0.000000 3.685996 2.947881 7.572636 1.470147 7.527480 8.097964 8.760582 6.360689 6.747309 5.388037 7.575286 4.915638 7.251543 5.993891 2.484195 0.000000 5.872510 5.789319 2.147828 7.619382 1.103303 2.773866 2.603957 3.468908 2.175374 3.432035 2.686709 4.608364 4.089482 4.882933 6.309498 8.599886 0.000000 5.096797 4.728272 2.143291 6.514813 1.103881 3.455311 2.676739 2.711660 2.181254 2.726322 3.402247 4.116605 4.585043 4.882401 5.288599 7.367341 1.797288 0.000000 6.591781 6.100950 2.153954 8.191263 2.750000 1.100916 2.723237 3.448001 3.302210 4.466413 3.346226 5.352883 4.515369 5.394487 6.835382 9.040116 2.521242 3.735378 0.000000 6.644241 5.545514 2.147929 7.813107 3.504268 1.101009 2.704579 2.710608 4.051619 4.789337 4.460399 5.657411 5.444806 5.968460 6.512593 8.406340 3.743964 4.272263 1.802494 0.000000 5.150690 4.564417 2.151376 6.621147 2.789316 1.098704 3.443568 2.715281 2.673028 3.404650 2.867046 4.054554 3.684571 4.198577 5.290755 7.448460 3.187201 3.751738 1.798845 1.803333 0.000000 7.045756 5.985523 2.154820 8.105958 2.703464 3.445032 1.100781 2.735085 4.143354 4.764353 5.202247 6.147926 6.506291 6.913650 6.888356 8.656631 2.899461 2.401740 3.718426 3.718276 4.278930 0.000000 7.570187 6.251031 2.155646 8.557656 3.478306 2.734714 1.100799 2.695525 4.721621 5.413581 5.567736 6.655007 6.816857 7.288741 7.302324 9.016941 3.634903 3.670925 3.097752 2.484150 3.730821 1.799674 0.000000 7.559301 6.779816 2.156698 8.942508 2.735283 2.704267 1.100769 3.448035 4.118358 5.161761 4.733539 6.428485 6.114654 6.849898 7.626822 9.648489 2.359959 3.062177 2.471342 3.027959 3.714245 1.800888 1.800362 0.000000 5.157213 3.647896 2.155353 5.816594 2.786780 3.444001 2.700907 1.101078 3.494848 3.377391 4.822399 4.609289 5.770666 5.686536 4.668722 6.232948 3.719604 2.469246 4.281422 3.705632 3.726827 2.480858 3.009959 3.720430 0.000000 4.062039 2.601627 2.175656 4.917951 2.816831 2.750609 3.456387 1.099840 2.808286 2.553934 3.903915 3.461520 4.587046 4.403188 3.642907 5.496798 3.819678 3.082030 3.755240 3.092068 2.513886 3.736279 3.716314 4.300557 1.797296 0.000000 5.848390 4.106724 2.146884 6.457237 3.514410 2.695459 2.706782 1.101317 4.126806 4.228048 5.159059 5.245097 6.063975 6.096942 5.280689 6.769968 4.274880 3.706458 3.702732 2.446842 3.040336 3.088621 2.444028 3.699754 1.800701 1.802950 0.000000 2.702638 2.437096 3.364603 3.972126 2.739666 4.276200 4.552693 2.883547 2.187367 1.092335 3.447377 2.168118 3.916191 3.437868 2.765039 4.920732 3.775615 2.549935 4.944403 5.015312 3.933527 4.432740 5.236310 5.205994 2.731268 2.338126 3.910601 0.000000 5.323300 5.965936 3.674357 7.430008 2.773625 3.354470 4.674315 4.755799 2.188460 3.447748 1.096437 3.913374 2.176821 3.442957 6.164400 8.637717 2.469221 3.720051 2.948842 4.412237 3.049158 5.220359 5.492350 4.403071 5.327481 4.562403 5.530197 4.359926 0.000000 4.579369 5.989160 5.577013 6.772137 4.723162 5.123878 6.859965 6.194892 3.443700 3.918780 2.177309 3.425889 1.094139 2.171222 5.749017 8.128374 4.788690 5.527169 5.002368 6.066411 4.339117 7.368823 7.589851 6.778676 6.795012 5.577046 6.971765 5.009349 2.504560 0.000000 2.613208 4.552910 6.194368 4.616846 5.436462 6.042305 7.660047 6.205133 3.931011 3.438852 3.451854 2.169411 2.191496 1.093762 3.896804 6.017369 5.962964 5.955651 6.357243 6.871960 5.089688 7.989574 8.318666 7.922280 6.650595 5.287953 7.002954 4.328092 4.356060 2.522196 0.000000 2.314581 3.223679 7.512729 1.021895 7.073176 7.957976 8.842917 6.644114 5.981437 4.612658 6.541565 3.725333 5.938576 4.561945 2.041189 2.169337 8.038728 7.007533 8.727781 8.510607 7.182132 8.787324 9.317957 9.556577 6.602234 5.681354 7.309025 4.471303 7.637654 6.704696 4.374715 0.000000 4.282726 3.690740 8.338766 2.128654 8.359210 8.713574 9.576625 7.129899 7.498671 6.172871 8.204977 5.542052 7.752345 6.457543 3.200038 1.103969 9.418132 8.291682 9.663230 8.967868 7.989010 9.552904 9.778845 10.455555 7.112825 6.212648 7.455863 5.825014 9.265232 8.545318 6.328505 2.564118 0.000000 4.295822 3.707980 8.177025 2.127857 8.041472 8.850495 9.276943 6.957458 7.333083 5.941934 8.235469 5.552494 7.953800 6.690227 3.210772 1.104005 9.113274 7.743746 9.777881 9.189295 8.268526 9.050671 9.570566 10.179271 6.669345 6.184112 7.408979 5.356827 9.302388 8.854381 6.727059 2.564021 1.798244 0.000000 3.966761 2.509000 6.961842 2.098251 7.112767 7.508080 8.073655 5.638296 6.501814 5.220669 7.436717 4.986718 7.287094 6.149751 2.557750 1.100540 8.207044 6.947003 8.506913 7.709855 6.942734 7.978306 8.231611 9.017575 5.508777 4.846875 5.928807 4.653603 8.452837 8.217302 6.329643 3.025274 1.792180 1.793919 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7712787 0.3096930 0.2376744</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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9045 NPrTT= 45543 LenC2= 8204 LenP2D= 26811.</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= 198 RedAO= T EigKep= 7.82D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35.</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">-727.113710877515</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.046103250793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.067607626722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.331816358842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285713108049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.290453852824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041362506018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.402720757496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112266904673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.447730913296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045010155800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448103064573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000372151277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448242087616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139023043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448253896454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011808838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448175160787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078735667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448174787379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000373408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448175551872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000764493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448175636408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448175667528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448175670720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448175670754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.448175670767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-727.448175671</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">7.247541061421e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.946246566843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.360350175201e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   402653184 MDV=   208440026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440026 LenY=   208400381</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=  19701 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">-3.69766362e+00 1.53269582e+00 3.29756636e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028894635 0.003717003 0.022167222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022714540 0.010991073 -0.032872804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031514 0.005265908 -0.007629055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025188398 -0.017115892 0.006173761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002533848 -0.011146940 0.013920908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003407087 0.008367672 -0.003236101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003524885 -0.002464409 -0.001069838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005243245 0.005116723 -0.005506908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016173990 0.009322604 0.005907684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008505081 0.005808380 0.008221257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004841046 -0.013246366 -0.007179083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025057613 -0.011176621 -0.005784516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000818602 -0.008192566 -0.004974762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008140364 -0.009185541 -0.005067275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043137966 0.013162050 0.015532006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005469959 0.001724772 0.001478952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004829392 -0.000933483 -0.001964568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198339 0.005028140 0.002199715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001392701 -0.003610777 -0.000638653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002633812 0.002828711 -0.003040018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002479863 -0.004075794 0.000733205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819851 0.002134433 0.004054186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002387711 0.003166498 -0.001596689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004179950 -0.001728593 0.001319211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002448963 0.001263967 0.002678000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004492236 -0.002485699 0.001561873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383034 0.004167594 -0.001949927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002399602 0.004301536 0.003979993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006331526 -0.002231696 -0.000350346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135748 -0.004773625 -0.002825093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005921975 -0.000878604 -0.000445728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020628 -0.003598848 0.004611171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008703047 0.001119644 -0.005605866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004090146 0.009514882 0.000302857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003329623 -0.000156139 -0.003104774</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043137966</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009499349</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">-727.467937103301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467983487705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046384404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467982040271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001447435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467965709044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016331227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467965974160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467965922703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467966082631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467966103128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467966103907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467966103972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467966104026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-727.467966104</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.238673594158e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.932371346430e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.354072805115e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   402653184 MDV=   208440026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440026 LenY=   208400381</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=  19701 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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.915557 -18.857564 -14.274144 -14.138895 -10.155695 -10.101176 -10.094246 -10.088101 -10.087036 -10.081163 -10.051686 -10.032684 -10.032148 -10.028220 -10.026986 -10.023203 -1.118561 -1.071727 -1.044821 -0.961735 -0.908940 -0.847551 -0.826505 -0.821144 -0.802256 -0.783644 -0.752790 -0.715829 -0.685855 -0.666489 -0.643113 -0.623485 -0.617320 -0.613725 -0.597984 -0.572514 -0.557878 -0.539919 -0.530875 -0.527598 -0.519619 -0.512777 -0.506806 -0.505375 -0.501173 -0.498818 -0.497157 -0.494603 -0.492422 -0.477060 -0.459682 -0.448198 -0.446153 -0.435048 -0.427193 -0.386957 -0.356463 -0.339365 -0.333805 -0.322112 -0.180195 -0.160033 -0.117120 -0.110245 -0.078529 -0.073805 -0.069935 -0.068312 -0.050389 -0.034865 -0.029651 -0.022525 -0.016359 -0.010844 -0.005288 -0.000660 0.004899 0.008252 0.010881 0.016390 0.028594 0.037337 0.040964 0.049215 0.054471 0.059461 0.067731 0.074115 0.077068 0.082594 0.086797 0.108370 0.120204 0.126308 0.130721 0.137198 0.140250 0.147115 0.150059 0.155667 0.158200 0.162244 0.172741 0.179076 0.186395 0.189439 0.195616 0.206306 0.212607 0.221454 0.229923 0.236392 0.245921 0.255768 0.260513 0.268790 0.274755 0.281786 0.292805 0.302270 0.311994 0.325845 0.351955 0.354376 0.361152 0.391341 0.401849 0.413179 0.435308 0.438953 0.463440 0.472553 0.491149 0.503806 0.516914 0.534005 0.546491 0.562305 0.572130 0.602367 0.618184 0.639356 0.657662 0.687491 0.699614 0.726947 0.733824 0.756172 0.770709 0.791751 0.795687 0.810292 0.816643 0.824733 0.835943 0.853212 0.880286 0.891913 0.901022 0.923807 0.945141 0.964678 0.967207 0.977375 0.983702 0.992771 1.009729 1.014309 1.040204 1.048184 1.097012 1.113643 1.138885 1.149236 1.203648 1.220206 1.229261 1.271447 1.351266 1.418297 1.567959 1.624687 22.195181 22.254308 22.346825 22.408347 22.423083 22.428366 22.441282 22.450567 22.496458 22.535750 22.564978 22.656920 31.291966 31.359457 41.426044 41.429670</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.115499 29.117494 22.050358 22.046053 15.960041 15.956792 15.955999 15.955944 15.956462 15.955722 15.954882 15.952816 15.954804 15.955547 15.954469 15.957974 2.434811 1.783070 2.747428 2.066685 1.541087 1.538010 1.429628 1.422882 1.702198 1.592842 1.643196 1.539931 1.643159 1.527223 1.597638 1.456080 1.190702 1.220784 1.409815 1.173760 1.274235 1.135368 1.350376 1.518186 1.348635 1.405658 1.242193 1.197387 1.354728 1.453969 1.363545 1.252528 1.569195 1.476543 1.495828 1.303696 1.194165 1.454109 1.833779 1.963910 1.410286 2.238272 1.812406 1.822895 1.569519 1.558710 1.758486 2.170961 1.826565 1.674539 1.597681 1.599617 2.251381 1.346548 1.373756 1.467766 1.511890 1.262314 1.184957 1.039067 1.447490 1.306226 1.232534 1.372385 1.426400 1.420578 1.382679 1.255419 1.559856 1.162966 1.526864 1.415202 1.999634 0.997008 1.799593 1.391970 1.339005 1.396291 1.662029 1.400547 1.508797 1.370466 1.483010 1.500597 1.394695 1.541831 1.312902 1.433530 1.360187 1.649150 2.003580 1.978446 1.276218 1.059779 1.669825 1.534090 2.376157 1.725856 1.867553 2.001237 1.648966 1.872414 2.158624 1.827095 1.667450 1.709565 1.935822 2.080613 1.886799 2.702242 2.082041 2.070063 2.496866 2.119372 2.393218 2.436925 2.376685 2.992899 2.201797 2.310035 2.049519 2.426733 2.085971 2.605290 2.414706 2.362067 2.620532 2.499795 2.739456 2.747110 2.817081 2.856201 2.896897 2.990183 3.003000 2.805541 2.895210 2.845006 2.966515 2.947767 2.934600 2.795883 2.714837 2.823604 2.886964 2.770968 2.638316 2.649666 2.662390 2.679990 2.652015 2.657776 2.673451 2.611530 2.568294 2.596749 2.738142 2.840495 2.972483 2.938551 2.893943 3.562202 3.173612 4.013604 5.098399 5.402066 57.404163 57.396178 57.385602 57.406622 57.400694 57.405331 57.398083 57.392637 57.400106 57.390373 57.397998 57.383355 80.069726 80.073827 105.846865 105.843564</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.238673594158D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3389.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T14:26:39.000+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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.306363 -0.255011 -0.077327 -0.365942 -0.602212 -0.571225 -0.535718 -0.572295 0.523602 -0.511119 -0.397168 0.384340 -0.210572 -0.349438 0.260845 -0.608628 0.287721 0.288432 0.265245 0.266518 0.299066 0.268059 0.266584 0.267795 0.262716 0.310648 0.265929 0.262784 0.249969 0.258344 0.275393 0.339310 0.247897 0.240513 0.271308</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-10.10118 -10.09425 -10.08810 -10.08704 -10.08116 -10.05169 -10.03268 -10.03215 -10.02822 -10.02699 -10.02320 -1.11856 -1.07173 -1.04482 -0.96174 -0.90894 -0.84755 -0.82651 -0.82114 -0.80226 -0.78364 -0.75279 -0.71583 -0.68585 -0.66649 -0.64311 -0.62348 -0.61732 -0.61372 -0.59798 -0.57251 -0.55788 -0.53992 -0.53087 -0.52760 -0.51962 -0.51278 -0.50681 -0.50538 -0.50117 -0.49882 -0.49716 -0.49460 -0.49242 -0.47706 -0.45968 -0.44820 -0.44615 -0.43505 -0.42719 -0.38696 -0.35646 -0.33937 -0.33381 -0.32211</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.18020 -0.16003 -0.11712 -0.11024 -0.07853 -0.07381 -0.06994 -0.06831 -0.05039 -0.03486 -0.02965 -0.02253 -0.01636 -0.01084 -0.00529 -0.00066 0.00490 0.00825 0.01088 0.01639 0.02859 0.03734 0.04096 0.04922 0.05447 0.05946 0.06773 0.07411 0.07707 0.08259 0.08680 0.10837 0.12020 0.12631 0.13072 0.13720 0.14025 0.14711 0.15006 0.15567 0.15820 0.16224 0.17274 0.17908 0.18640 0.18944 0.19562 0.20631 0.21261 0.22145 0.22992 0.23639 0.24592 0.25577 0.26051 0.26879 0.27476 0.28179 0.29281 0.30227 0.31199 0.32585 0.35195 0.35438 0.36115 0.39134 0.40185 0.41318 0.43531 0.43895 0.46344 0.47255 0.49115 0.50381 0.51691 0.53400 0.54649 0.56230 0.57213 0.60237 0.61818 0.63936 0.65766 0.68749 0.69961 0.72695 0.73382 0.75617 0.77071 0.79175 0.79569 0.81029 0.81664 0.82473 0.83594 0.85321 0.88029 0.89191 0.90102 0.92381 0.94514 0.96468 0.96721 0.97738 0.98370 0.99277 1.00973 1.01431 1.04020 1.04818 1.09701 1.11364 1.13888 1.14924 1.20365 1.22021 1.22926 1.27145 1.35127 1.41830 1.56796 1.62469 22.19518 22.25431 22.34682 22.40835 22.42308 22.42837 22.44128 22.45057 22.49646 22.53575 22.56498 22.65692 31.29197 31.35946 41.42604 41.42967</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13233 0.85936 0.94498 0.90204 1.08961 1.07144 1.27456 0.31093 0.26734 0.47800 1.13249 0.85922 0.97024 0.85481 1.15497 1.14795 1.08783 0.33025 0.34530 0.40084 1.15952 0.83080 0.83492 0.76265 0.98933 0.99145 0.99029 0.17447 0.18715 0.18335 1.15909 0.83128 0.82332 0.69190 0.95706 1.00136 1.16814 0.11469 0.16450 0.44340 1.17440 0.81398 0.73443 0.72342 0.95068 0.84195 0.81718 0.19076 0.16675 0.13264 1.17429 0.81422 0.73795 0.71078 0.97799 0.93337 0.76185 0.20646 0.16919 0.07161 1.17430 0.81421 0.73888 0.69972 0.79824 0.91727 0.95477 0.08891 0.16828 0.18642 1.17429 0.81419 0.73673 0.72447 0.84438 0.85246 0.97502 0.11836 0.13688 0.20058 1.17432 0.81401 0.74792 0.38830 0.89099 0.89222 0.82665 -0.24145 -0.15364 0.16674 1.17433 0.81396 0.75056 0.56063 0.90889 0.91645 0.80687 0.06275 0.24931 0.23649 1.17438 0.81405 0.75135 0.56895 0.94111 0.88547 0.78688 0.20522 0.07206 0.21491 1.17444 0.81400 0.77378 0.30927 0.77279 0.92257 0.83988 -0.01877 -0.09733 0.12582 1.17442 0.81413 0.75775 0.53083 0.90582 0.92254 0.77556 -0.05006 0.14990 0.21544 1.17439 0.81405 0.75497 0.58335 0.94507 0.89236 0.77685 0.11378 0.11704 0.20394 1.17455 0.81437 0.80044 0.13948 0.87815 0.78827 0.79166 0.05139 0.12371 0.15005 1.17424 0.81443 0.73335 0.70597 0.94046 0.79197 0.96000 0.17773 0.09602 0.20461 0.51172 0.21697 0.51104 0.21045 0.50839 0.23306 0.50750 0.23130 0.50534 0.20021 0.50754 0.22552 0.50679 0.22642 0.50772 0.22920 0.50807 0.23765 0.50082 0.16591 0.50777 0.23360 0.51201 0.20030 0.51415 0.23847 0.51215 0.23248 0.50808 0.21339 0.48599 0.16173 0.50900 0.23947 0.50924 0.24180 0.50558 0.22762</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.330586 -0.283917 -0.103920 -0.354740 -0.546180 -0.557704 -0.541005 -0.577371 0.493931 -0.480232 -0.414380 0.383546 -0.196325 -0.375808 0.287937 -0.598790 0.271310 0.278512 0.258554 0.261193 0.294448 0.266939 0.266791 0.263084 0.254279 0.333274 0.258621 0.287691 0.247373 0.255374 0.278529 0.352281 0.251525 0.248964 0.266800</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.86713968e+00 1.32252229e+00 -1.32542779e-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">-7.2875 3.3615 -0.3369</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0325</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.1717 -73.6558 -90.4318</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2930 2.7840 4.2687</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">41.2481 -12.2360 -29.0120 -7.2930 2.7840 4.2687</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.4543 -21.4155 1.5238 -9.6327 74.8892 -0.2844 -6.2239 6.2264 -12.7411 3.0335</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2662.0322 -1418.5997 -314.8477 -9.7915 7.2825 -79.2882 50.4258 -13.3414 4.9224 -728.6971 -678.1355 -317.1214 0.6987 -2.5148 -38.5140</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">-727.4679661</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.994E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.099E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">30.6669261,-9.0971878,-21.5697383,-5.4221758,2.0698375,3.1736734</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H19N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.7224716 1.1177048 -0.0946291</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.37621305"
                        y3="-0.75697655"
                        z3="0.29218359">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000115638 0.000099204 0.000006791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029950 0.000076858 -0.000033471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003099 -0.000002621 0.000009998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000576 0.000042798 0.000027782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002526 0.000009605 -0.000023152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010998 -0.000005993 0.000003230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002913 0.000007215 0.000007223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017525 0.000011160 -0.000008688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015861 -0.000016736 -0.000018542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000037623 0.000007673 0.000012485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020623 0.000001275 0.000020702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000109300 -0.000087897 -0.000050007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001547 0.000003536 -0.000010843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009321 0.000017120 -0.000004046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030906 -0.000169876 0.000048612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000020520 0.000028675 -0.000042122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000145 0.000004034 0.000011333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001661 -0.000009032 0.000005026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014337 0.000004953 0.000008546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001342 -0.000006664 0.000008614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006552 0.000010792 0.000007669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010390 0.000000769 -0.000000305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004443 -0.000003532 0.000000336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006811 -0.000003196 0.000003419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000017038 -0.000013414 0.000002393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003195 0.000001929 0.000024489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015098 0.000001292 0.000005002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008760 0.000011232 -0.000010252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002575 0.000002048 0.000001120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008867 0.000005468 0.000003777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007956 0.000010768 0.000005942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000014048 -0.000005747 -0.000014325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010320 -0.000003177 -0.000004265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000083 -0.000021894 -0.000004170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003904 -0.000008622 -0.000000301</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.77948531"
                        y3="1.46089577"
                        z3="-0.38000421"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.86385325"
                        y3="1.10054363"
                        z3="-0.13104953"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.99027225"
                        y3="0.82898309"
                        z3="0.13744836"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.50352167"
                        y3="-0.00218594"
                        z3="0.94702561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.16515293"
                        y3="0.44769752"
                        z3="-1.47511674"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.10383381"
                        y3="1.8404386"
                        z3="0.36308891"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71857263"
                        y3="2.10128476"
                        z3="-0.30214939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.35844437"
                        y3="-0.89601473"
                        z3="0.54481054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.03046415"
                        y3="-0.43449668"
                        z3="0.71081986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.59205278"
                        y3="-2.18211053"
                        z3="-0.00826358"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.04142418"
                        y3="-1.20861916"
                        z3="0.22078264"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.50049242"
                        y3="-2.98214878"
                        z3="-0.41591429"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.82049016"
                        y3="-2.49062497"
                        z3="-0.32755697"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.65438923"
                        y3="0.63321298"
                        z3="-0.02132906"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.63923869"
                        y3="2.12429866"
                        z3="-0.11221333"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.43870776"
                        y3="-0.56963694"
                        z3="1.09091709"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.28628445"
                        y3="0.57235859"
                        z3="1.86422778"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.98890951"
                        y3="-0.27213625"
                        z3="-1.35150677"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.4568354"
                        y3="1.23137233"
                        z3="-2.19135366"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.26651396"
                        y3="-0.07456738"
                        z3="-1.8312603"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.89177525"
                        y3="2.28258981"
                        z3="1.34861015"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.35992505"
                        y3="2.63659793"
                        z3="-0.35266643"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.94180671"
                        y3="1.1314322"
                        z3="0.44557815"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.5273671"
                        y3="2.59269756"
                        z3="0.66445654"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.80589142"
                        y3="1.58920927"
                        z3="-0.64044038"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.02631965"
                        y3="2.85279214"
                        z3="-1.04607626"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.17385603"
                        y3="0.52295134"
                        z3="1.19532176"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.61459258"
                        y3="-2.56527066"
                        z3="-0.10713583"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.67722574"
                        y3="-3.98346021"
                        z3="-0.81999374"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.67354934"
                        y3="-3.08130767"
                        z3="-0.67353181"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.55048947"
                        y3="0.02502272"
                        z3="0.42740459"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.38400157"
                        y3="2.0392828"
                        z3="-0.92267547"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.13983829"
                        y3="2.4923683"
                        z3="0.80033892"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.86869505"
                        y3="2.84982647"
                        z3="-0.41397673"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19N2O2/c1-13-12(15)16-11-7-5-6-10(8-11)9-14(2,3)4/h5-8,13H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,7,8,13,11,14,10,5,9,12,15,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s9;s9;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s4;s16;s16;s16;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000046006</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19N2O2)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.37621"
                        y3="-0.75698"
                        z3="0.29218"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.77949"
                        y3="1.4609"
                        z3="-0.3800"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.86385"
                        y3="1.10054"
                        z3="-0.13105"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.99027"
                        y3="0.82898"
                        z3="0.13745"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.50352"
                        y3="-0.00219"
                        z3="0.94703"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.16515"
                        y3="0.4477"
                        z3="-1.47512"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.10383"
                        y3="1.84044"
                        z3="0.36309"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71857"
                        y3="2.10128"
                        z3="-0.30215"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.35844"
                        y3="-0.89602"
                        z3="0.54481"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.03046"
                        y3="-0.4345"
                        z3="0.71082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.59205"
                        y3="-2.18211"
                        z3="-0.00826"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.04142"
                        y3="-1.20862"
                        z3="0.22078"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.50049"
                        y3="-2.98215"
                        z3="-0.41591"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.82049"
                        y3="-2.49063"
                        z3="-0.32756"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.65439"
                        y3="0.63321"
                        z3="-0.02133"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.63924"
                        y3="2.1243"
                        z3="-0.11221"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.43871"
                        y3="-0.56964"
                        z3="1.09092"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.28628"
                        y3="0.57236"
                        z3="1.86423"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.98891"
                        y3="-0.27214"
                        z3="-1.35151"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.45684"
                        y3="1.23137"
                        z3="-2.19135"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.26651"
                        y3="-0.07457"
                        z3="-1.83126"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.89178"
                        y3="2.28259"
                        z3="1.34861"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.35993"
                        y3="2.6366"
                        z3="-0.35267"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.94181"
                        y3="1.13143"
                        z3="0.44558"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.52737"
                        y3="2.5927"
                        z3="0.66446"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.80589"
                        y3="1.58921"
                        z3="-0.64044"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.02632"
                        y3="2.85279"
                        z3="-1.04608"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.17386"
                        y3="0.52295"
                        z3="1.19532"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.61459"
                        y3="-2.56527"
                        z3="-0.10714"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.67723"
                        y3="-3.98346"
                        z3="-0.81999"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.67355"
                        y3="-3.08131"
                        z3="-0.67353"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.55049"
                        y3="0.02502"
                        z3="0.42741"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.3840"
                        y3="2.03928"
                        z3="-0.92268"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.13984"
                        y3="2.49237"
                        z3="0.80034"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.8687"
                        y3="2.84983"
                        z3="-0.41398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 19 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19N2O2/c1-13-12(15)16-11-7-5-6-10(8-11)9-14(2,3)4/h5-8,13H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,7,8,13,11,14,10,5,9,12,15,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s9;s9;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s4;s16;s16;s16;/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-29831.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=000046006-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000046006</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000163 0.000035 0.034197 0.011495</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.700769e-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">1126.9631608400</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.376213"
                                 y3="-0.756977"
                                 z3="0.292184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.779485"
                                 y3="1.460896"
                                 z3="-0.380004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.863853"
                                 y3="1.100544"
                                 z3="-0.13105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.990272"
                                 y3="0.828983"
                                 z3="0.137448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.503522"
                                 y3="-0.002186"
                                 z3="0.947026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.165153"
                                 y3="0.447698"
                                 z3="-1.475117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.103834"
                                 y3="1.840439"
                                 z3="0.363089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.718573"
                                 y3="2.101285"
                                 z3="-0.302149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.358444"
                                 y3="-0.896015"
                                 z3="0.544811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.030464"
                                 y3="-0.434497"
                                 z3="0.71082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.592053"
                                 y3="-2.182111"
                                 z3="-0.008264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.041424"
                                 y3="-1.208619"
                                 z3="0.220783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.500492"
                                 y3="-2.982149"
                                 z3="-0.415914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.82049"
                                 y3="-2.490625"
                                 z3="-0.327557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.654389"
                                 y3="0.633213"
                                 z3="-0.021329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.639239"
                                 y3="2.124299"
                                 z3="-0.112213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.438708"
                                 y3="-0.569637"
                                 z3="1.090917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.286284"
                                 y3="0.572359"
                                 z3="1.864228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.98891"
                                 y3="-0.272136"
                                 z3="-1.351507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.456835"
                                 y3="1.231372"
                                 z3="-2.191354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.266514"
                                 y3="-0.074567"
                                 z3="-1.83126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.891775"
                                 y3="2.28259"
                                 z3="1.34861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.359925"
                                 y3="2.636598"
                                 z3="-0.352666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.941807"
                                 y3="1.131432"
                                 z3="0.445578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.527367"
                                 y3="2.592698"
                                 z3="0.664457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.805891"
                                 y3="1.589209"
                                 z3="-0.64044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.02632"
                                 y3="2.852792"
                                 z3="-1.046076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.173856"
                                 y3="0.522951"
                                 z3="1.195322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.614593"
                                 y3="-2.565271"
                                 z3="-0.107136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.677226"
                                 y3="-3.98346"
                                 z3="-0.819994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.673549"
                                 y3="-3.081308"
                                 z3="-0.673532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.550489"
                                 y3="0.025023"
                                 z3="0.427405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.384002"
                                 y3="2.039283"
                                 z3="-0.922675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.139838"
                                 y3="2.492368"
                                 z3="0.800339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.868695"
                                 y3="2.849826"
                                 z3="-0.413977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N2O2/c1-13-12(15)16-11-7-5-6-10(8-11)9-14(2,3)4/h5-8,13H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,7,8,13,11,14,10,5,9,12,15,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s9;s9;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.393090 0.000000 5.575644 4.663949 0.000000 2.268127 2.356830 6.864755 0.000000 4.980998 4.716542 1.583698 6.596637 0.000000 5.939809 5.164812 1.524305 7.344784 2.550868 0.000000 6.981591 5.942195 1.526162 8.160178 2.509432 2.489950 0.000000 5.028933 3.557045 1.530498 5.865399 2.569275 2.490542 2.489990 0.000000 3.745773 4.031986 2.590230 5.634743 1.507286 3.024875 3.880512 3.135417 0.000000 2.464010 2.838719 3.330644 4.253405 2.521647 3.922099 4.678525 3.210297 1.415658 0.000000 4.227104 4.977646 3.522552 6.344310 2.548613 3.397381 4.756875 4.295330 1.419334 2.451489 0.000000 1.410936 2.834076 4.550517 3.585313 3.814387 4.828535 5.982532 4.341256 2.441737 1.410087 2.816975 0.000000 3.705162 4.994020 4.725992 5.915902 3.840562 4.470591 6.070278 5.228572 2.451740 2.825064 1.413416 2.434809 0.000000 2.410371 4.066564 5.148737 4.613409 4.343495 5.082911 6.594246 5.247202 2.837527 2.455608 2.453058 1.411746 1.412231 0.000000 1.451999 1.256648 5.539082 1.359456 5.286349 6.001249 6.875954 4.621352 4.331499 2.980685 5.094947 2.460207 4.814542 3.635289 0.000000 3.685997 2.947882 7.572636 1.470147 7.527480 8.097965 8.760583 6.360690 6.747309 5.388037 7.575287 4.915638 7.251543 5.993892 2.484195 0.000000 5.872510 5.789319 2.147828 7.619382 1.103303 2.773866 2.603957 3.468908 2.175374 3.432035 2.686709 4.608363 4.089482 4.882933 6.309498 8.599886 0.000000 5.096797 4.728272 2.143292 6.514812 1.103881 3.455311 2.676739 2.711660 2.181254 2.726322 3.402247 4.116605 4.585044 4.882401 5.288599 7.367340 1.797288 0.000000 6.591781 6.100951 2.153954 8.191263 2.750001 1.100916 2.723237 3.448001 3.302211 4.466413 3.346226 5.352883 4.515370 5.394488 6.835382 9.040116 2.521243 3.735379 0.000000 6.644241 5.545513 2.147928 7.813107 3.504269 1.101008 2.704579 2.710609 4.051619 4.789337 4.460399 5.657411 5.444806 5.968460 6.512593 8.406340 3.743964 4.272263 1.802494 0.000000 5.150690 4.564417 2.151375 6.621147 2.789316 1.098704 3.443568 2.715281 2.673028 3.404650 2.867046 4.054554 3.684572 4.198577 5.290755 7.448460 3.187201 3.751738 1.798845 1.803333 0.000000 7.045756 5.985522 2.154820 8.105958 2.703464 3.445032 1.100781 2.735084 4.143355 4.764353 5.202248 6.147925 6.506291 6.913650 6.888355 8.656631 2.899461 2.401740 3.718426 3.718276 4.278929 0.000000 7.570187 6.251030 2.155645 8.557656 3.478306 2.734714 1.100798 2.695525 4.721621 5.413581 5.567736 6.655006 6.816857 7.288741 7.302324 9.016941 3.634902 3.670925 3.097752 2.484151 3.730821 1.799674 0.000000 7.559301 6.779816 2.156698 8.942508 2.735283 2.704267 1.100770 3.448035 4.118359 5.161761 4.733539 6.428485 6.114654 6.849898 7.626822 9.648490 2.359959 3.062178 2.471342 3.027960 3.714245 1.800888 1.800362 0.000000 5.157213 3.647896 2.155354 5.816594 2.786781 3.444001 2.700907 1.101078 3.494849 3.377392 4.822400 4.609289 5.770667 5.686536 4.668722 6.232948 3.719604 2.469246 4.281423 3.705632 3.726828 2.480858 3.009959 3.720431 0.000000 4.062039 2.601626 2.175656 4.917950 2.816831 2.750609 3.456388 1.099841 2.808287 2.553934 3.903915 3.461520 4.587046 4.403187 3.642906 5.496798 3.819678 3.082030 3.755241 3.092068 2.513886 3.736279 3.716315 4.300558 1.797296 0.000000 5.848390 4.106724 2.146883 6.457237 3.514410 2.695458 2.706782 1.101317 4.126807 4.228048 5.159059 5.245097 6.063975 6.096942 5.280689 6.769969 4.274880 3.706457 3.702732 2.446842 3.040335 3.088620 2.444027 3.699754 1.800702 1.802950 0.000000 2.702638 2.437096 3.364603 3.972126 2.739667 4.276200 4.552694 2.883547 2.187367 1.092335 3.447378 2.168118 3.916191 3.437868 2.765039 4.920733 3.775615 2.549934 4.944403 5.015312 3.933527 4.432740 5.236310 5.205994 2.731269 2.338126 3.910601 0.000000 5.323300 5.965937 3.674357 7.430008 2.773626 3.354470 4.674316 4.755799 2.188461 3.447749 1.096438 3.913374 2.176822 3.442957 6.164401 8.637718 2.469221 3.720052 2.948843 4.412237 3.049159 5.220359 5.492350 4.403071 5.327482 4.562403 5.530197 4.359927 0.000000 4.579369 5.989160 5.577013 6.772137 4.723162 5.123878 6.859966 6.194892 3.443700 3.918779 2.177308 3.425889 1.094139 2.171222 5.749017 8.128375 4.788690 5.527169 5.002368 6.066410 4.339117 7.368823 7.589851 6.778676 6.795012 5.577045 6.971765 5.009349 2.504559 0.000000 2.613209 4.552911 6.194368 4.616846 5.436462 6.042306 7.660048 6.205134 3.931011 3.438851 3.451854 2.169411 2.191496 1.093762 3.896804 6.017370 5.962964 5.955652 6.357243 6.871960 5.089688 7.989574 8.318667 7.922280 6.650596 5.287953 7.002954 4.328092 4.356060 2.522196 0.000000 2.314581 3.223679 7.512728 1.021895 7.073176 7.957976 8.842917 6.644114 5.981437 4.612658 6.541565 3.725333 5.938576 4.561945 2.041189 2.169337 8.038727 7.007532 8.727781 8.510606 7.182132 8.787323 9.317956 9.556577 6.602233 5.681353 7.309025 4.471302 7.637654 6.704696 4.374716 0.000000 4.282727 3.690741 8.338766 2.128655 8.359211 8.713575 9.576626 7.129900 7.498671 6.172871 8.204978 5.542053 7.752345 6.457544 3.200038 1.103969 9.418133 8.291681 9.663231 8.967869 7.989010 9.552904 9.778845 10.455556 7.112825 6.212648 7.455863 5.825015 9.265233 8.545318 6.328506 2.564118 0.000000 4.295822 3.707980 8.177024 2.127857 8.041472 8.850494 9.276943 6.957458 7.333083 5.941934 8.235469 5.552494 7.953800 6.690227 3.210771 1.104004 9.113274 7.743745 9.777881 9.189294 8.268526 9.050671 9.570565 10.179271 6.669344 6.184111 7.408979 5.356827 9.302388 8.854381 6.727059 2.564021 1.798243 0.000000 3.966761 2.509000 6.961842 2.098251 7.112767 7.508079 8.073655 5.638296 6.501814 5.220669 7.436717 4.986718 7.287093 6.149751 2.557750 1.100540 8.207044 6.947002 8.506913 7.709854 6.942734 7.978306 8.231611 9.017575 5.508777 4.846875 5.928808 4.653604 8.452837 8.217302 6.329643 3.025273 1.792180 1.793919 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H19N2O2(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.42487"
                                 y3="0.953242"
                                 z3="-0.271575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.897342"
                                 y3="-1.288998"
                                 z3="0.377234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.751881"
                                 y3="-1.09027"
                                 z3="0.064739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.091498"
                                 y3="-0.576085"
                                 z3="-0.104519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.415613"
                                 y3="0.03215"
                                 z3="-1.000717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.094741"
                                 y3="-0.458079"
                                 z3="1.408721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.957996"
                                 y3="-1.869719"
                                 z3="-0.451901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.574547"
                                 y3="-2.051347"
                                 z3="0.245405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.308474"
                                 y3="0.962758"
                                 z3="-0.576309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.037134"
                                 y3="0.549397"
                                 z3="-0.726511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.594962"
                                 y3="2.235848"
                                 z3="-0.01803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.074128"
                                 y3="1.357173"
                                 z3="-0.216132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.538072"
                                 y3="3.070806"
                                 z3="0.410425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.800516"
                                 y3="2.626655"
                                 z3="0.337566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.747459"
                                 y3="-0.428527"
                                 z3="0.036565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.782159"
                                 y3="-1.849553"
                                 z3="0.145679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.368115"
                                 y3="0.567404"
                                 z3="-1.154087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.165475"
                                 y3="-0.527808"
                                 z3="-1.918557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.941547"
                                 y3="0.23323"
                                 z3="1.27823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.368599"
                                 y3="-1.256639"
                                 z3="2.115489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.220126"
                                 y3="0.092875"
                                 z3="1.781078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.716744"
                                 y3="-2.297061"
                                 z3="-1.437241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.195842"
                                 y3="-2.679502"
                                 z3="0.254808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.8192"
                                 y3="-1.190025"
                                 z3="-0.54155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.352662"
                                 y3="-2.528787"
                                 z3="-0.721648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.685291"
                                 y3="-1.509954"
                                 z3="0.600044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.865979"
                                 y3="-2.818524"
                                 z3="0.979847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.281814"
                                 y3="-0.396777"
                                 z3="-1.214447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.63165"
                                 y3="2.582117"
                                 z3="0.06886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.755608"
                                 y3="4.062362"
                                 z3="0.818634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.627315"
                                 y3="3.244454"
                                 z3="0.699566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.62703"
                                 y3="0.249126"
                                 z3="-0.381109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.512072"
                                 y3="-1.744235"
                                 z3="0.967192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.308113"
                                 y3="-2.193244"
                                 z3="-0.762106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.033522"
                                 y3="-2.603858"
                                 z3="0.43161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.1405999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N2O2/c1-13-12(15)16-11-7-5-6-10(8-11)9-14(2,3)4/h5-8,13H,9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,7,8,13,11,14,10,5,9,12,15,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s9;s9;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7712785 0.3096930 0.2376744</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= 9045 NPrTT= 45543 LenC2= 8204 LenP2D= 26811.</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= 198 RedAO= T EigKep= 7.82D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35.</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">-727.148847171684</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.047154049752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.101693121931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.335983263315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288829213562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.294908097982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041075165333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.429431419405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134523321423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.466722062130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037290642724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467691059242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000968997113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467973346188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282286945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467991843495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018497308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467975772533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016070963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467972847529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002925003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467976393539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003546010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467976402259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467976445577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467976451697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467976451781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.467976451773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-727.467976452</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">7.238672493260e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.932371044743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.354072658125e+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=198153691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138940 IEndB=      138940 NGot=   402653184 MDV=   208439694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439694 LenY=   208400049</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=  19701 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652632 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=198025005.</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= 19701 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 3.13D+02 8.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.10D+02 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.14D-01 5.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 9.14D-05 8.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 8.24D-09 6.78D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 4.56D-13 8.49D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 3.19D-16 1.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 480 with 108 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 150.21 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">197.186 -5.021 157.053 1.220 10.647 96.397</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">332.289 -0.142 279.476 -0.859 30.710 162.974</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">PT2072.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T14:35:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.91556 -18.85757 -14.27414 -14.13889 -10.15570 -10.10117 -10.09424 -10.08810 -10.08704 -10.08116 -10.05169 -10.03269 -10.03215 -10.02822 -10.02699 -10.02321 -1.11856 -1.07173 -1.04482 -0.96174 -0.90894 -0.84755 -0.82650 -0.82115 -0.80226 -0.78364 -0.75279 -0.71583 -0.68586 -0.66649 -0.64311 -0.62349 -0.61732 -0.61373 -0.59798 -0.57252 -0.55788 -0.53992 -0.53088 -0.52760 -0.51962 -0.51278 -0.50681 -0.50537 -0.50117 -0.49882 -0.49716 -0.49460 -0.49242 -0.47706 -0.45968 -0.44820 -0.44616 -0.43505 -0.42720 -0.38696 -0.35646 -0.33937 -0.33381 -0.32211</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.18020 -0.16003 -0.11712 -0.11024 -0.07853 -0.07381 -0.06993 -0.06831 -0.05039 -0.03487 -0.02965 -0.02253 -0.01636 -0.01085 -0.00529 -0.00066 0.00490 0.00825 0.01087 0.01639 0.02859 0.03734 0.04096 0.04921 0.05447 0.05946 0.06773 0.07412 0.07707 0.08260 0.08680 0.10837 0.12020 0.12630 0.13072 0.13720 0.14025 0.14711 0.15006 0.15566 0.15820 0.16224 0.17274 0.17907 0.18638 0.18943 0.19562 0.20630 0.21260 0.22146 0.22992 0.23639 0.24592 0.25577 0.26051 0.26880 0.27474 0.28173 0.29280 0.30225 0.31199 0.32581 0.35196 0.35438 0.36117 0.39134 0.40184 0.41318 0.43530 0.43895 0.46343 0.47255 0.49115 0.50381 0.51691 0.53402 0.54650 0.56232 0.57214 0.60236 0.61818 0.63935 0.65766 0.68749 0.69961 0.72695 0.73383 0.75617 0.77071 0.79175 0.79568 0.81029 0.81664 0.82474 0.83594 0.85321 0.88029 0.89191 0.90102 0.92381 0.94515 0.96468 0.96721 0.97738 0.98370 0.99277 1.00973 1.01431 1.04020 1.04819 1.09701 1.11364 1.13889 1.14924 1.20365 1.22021 1.22927 1.27147 1.35127 1.41831 1.56796 1.62469 22.19518 22.25431 22.34683 22.40834 22.42308 22.42837 22.44128 22.45057 22.49646 22.53575 22.56498 22.65692 31.29197 31.35946 41.42604 41.42967</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.330592 -0.283933 -0.103899 -0.354748 -0.546070 -0.557758 -0.541017 -0.577384 0.493849 -0.480225 -0.414386 0.383532 -0.196318 -0.375808 0.287971 -0.598805 0.271299 0.278473 0.258567 0.261205 0.294465 0.266939 0.266796 0.263090 0.254282 0.333273 0.258620 0.287703 0.247376 0.255381 0.278543 0.352278 0.251530 0.248970 0.266798</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.330592 -0.283933 -0.103899 -0.002470 0.003702 0.256479 0.255807 0.268793 0.493849 -0.192521 -0.167010 0.383532 0.059064 -0.097265 0.287971 0.168493</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.68233105e+00 -1.21334106e+00 4.84996148e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                        id="a2"
                        x3="1.779485"
                        y3="1.460896"
                        z3="-0.380004"/>
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                        x3="-2.863853"
                        y3="1.100544"
                        z3="-0.13105"/>
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                        id="a4"
                        x3="3.990272"
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                        z3="0.137448"/>
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                        x3="-2.503522"
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                        z3="0.947026"/>
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                        z3="-1.475117"/>
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                        z3="-0.302149"/>
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                        z3="0.544811"/>
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                        z3="0.71082"/>
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                        x3="-1.592053"
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                        id="a12"
                        x3="1.041424"
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                        z3="-0.021329"/>
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                        y3="2.124299"
                        z3="-0.112213"/>
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                        x3="-3.438708"
                        y3="-0.569637"
                        z3="1.090917"/>
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                        x3="-2.286284"
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                        z3="1.864228"/>
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                        id="a19"
                        x3="-3.98891"
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                        z3="-1.351507"/>
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                        id="a20"
                        x3="-3.456835"
                        y3="1.231372"
                        z3="-2.191354"/>
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                        id="a21"
                        x3="-2.266514"
                        y3="-0.074567"
                        z3="-1.83126"/>
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                        id="a22"
                        x3="-3.891775"
                        y3="2.28259"
                        z3="1.34861"/>
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                        id="a23"
                        x3="-4.359925"
                        y3="2.636598"
                        z3="-0.352666"/>
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                        id="a24"
                        x3="-4.941807"
                        y3="1.131432"
                        z3="0.445578"/>
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                        id="a25"
                        x3="-1.527367"
                        y3="2.592698"
                        z3="0.664457"/>
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                        id="a26"
                        x3="-0.805891"
                        y3="1.589209"
                        z3="-0.64044"/>
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                        id="a27"
                        x3="-2.02632"
                        y3="2.852792"
                        z3="-1.046076"/>
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                        id="a28"
                        x3="0.173856"
                        y3="0.522951"
                        z3="1.195322"/>
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                        id="a29"
                        x3="-2.614593"
                        y3="-2.565271"
                        z3="-0.107136"/>
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                        id="a30"
                        x3="-0.677226"
                        y3="-3.98346"
                        z3="-0.819994"/>
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                        id="a31"
                        x3="1.673549"
                        y3="-3.081308"
                        z3="-0.673532"/>
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                        id="a32"
                        x3="4.550489"
                        y3="0.025023"
                        z3="0.427405"/>
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                        id="a33"
                        x3="5.384002"
                        y3="2.039283"
                        z3="-0.922675"/>
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                        x3="5.139838"
                        y3="2.492368"
                        z3="0.800339"/>
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                        id="a35"
                        x3="3.868695"
                        y3="2.849826"
                        z3="-0.413977"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.1405999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19N2O2/c1-13-12(15)16-11-7-5-6-10(8-11)9-14(2,3)4/h5-8,13H,9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,6,7,8,13,11,14,10,5,9,12,15,4,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s9;s9;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
