<?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-KIMIK2153</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110665</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0936"
                        y3="-2.6141"
                        z3="0.5958"/>
                  <atom elementType="N" id="a2" x3="2.5459" y3="0.6683" z3="0.1293"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2382"
                        y3="-1.1919"
                        z3="-0.7836"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2630"
                        y3="-1.2398"
                        z3="0.4044"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.8077"
                        y3="0.2038"
                        z3="-1.0401"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9584"
                        y3="-0.3787"
                        z3="0.2218"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9343"
                        y3="0.9411"
                        z3="0.6508"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0912"
                        y3="-0.9166"
                        z3="-0.3731"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.1292"
                        y3="1.9873"
                        z3="-0.1209"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.5917"
                        y3="-0.2894"
                        z3="0.4917"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0658"
                        y3="1.7390"
                        z3="0.4815"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2226"
                        y3="-0.1185"
                        z3="-0.5425"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2098"
                        y3="1.2093"
                        z3="-0.1151"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6985"
                        y3="-1.5036"
                        z3="-1.6897"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.0220"
                        y3="-1.9512"
                        z3="-0.6784"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7642"
                        y3="-0.9434"
                        z3="1.3332"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.0073"
                        y3="0.9044"
                        z3="-1.3011"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.4643"
                        y3="0.1523"
                        z3="-1.9193"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0573"
                        y3="1.3654"
                        z3="1.1297"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.1200"
                        y3="-1.9441"
                        z3="-0.7238"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3459"
                        y3="2.7129"
                        z3="-0.3674"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.8553"
                        y3="1.9701"
                        z3="-0.9418"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.6314"
                        y3="2.3636"
                        z3="0.7774"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.2382"
                        y3="0.1338"
                        z3="1.2707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.2318"
                        y3="-0.5530"
                        z3="-0.3583"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1860"
                        y3="-1.2031"
                        z3="0.9362"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.7208"
                        y3="-3.1035"
                        z3="0.8028"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.0570"
                        y3="2.7720"
                        z3="0.8169"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.1128"
                        y3="-0.5298"
                        z3="-1.0094"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.0908"
                        y3="1.8306"
                        z3="-0.2468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,11,12,7,8,3,5,6,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:30ONCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s6;s6;s2;s2;s7;s8;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;/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-9880.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=000110665.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000110665</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 27 5 9 10 4 5 14 15 6 16 17 18 7 8 11 19 12 20 21 22 23 24 25 26 13 28 13 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4327 0.9724 1.4588 1.4638 1.4636 1.5377 1.5291 1.0998 1.0963 1.5055 1.0962 1.0953 1.0985 1.388 1.388 1.3948 1.0856 1.3949 1.0861 1.0958 1.0961 1.0958 1.0972 1.0962 1.0941 1.3947 1.0861 1.395 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">4 5 5 9 4 4 4 5 5 14 1 1 1 3 3 6 2 2 2 3 3 17 4 4 7 6 6 11 6 6 12 2 2 2 21 21 22 2 2 2 24 24 25 7 7 13 8 8 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">27 9 10 10 5 14 15 14 15 15 3 6 16 6 16 16 3 17 18 17 18 18 7 8 8 11 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 28 28 13 29 29 12 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">107.6234 110.5818 110.5913 110.3167 113.2175 108.4499 110.9581 107.6542 112.4571 103.5098 106.9146 111.2802 105.0687 113.7641 110.8667 108.6043 110.1591 110.9246 110.7339 110.589 108.3051 106.0253 119.4908 119.5016 121.0076 119.4941 121.4681 119.032 119.4918 121.7814 118.7229 110.5039 112.2011 110.6066 108.3877 106.5358 108.4061 110.1466 112.4931 112.4632 107.4096 104.6049 109.3129 120.0027 120.0002 119.9969 119.9976 120.0222 119.98 120.0062 119.9982 119.9956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">27 27 27 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 1 1 3 3 16 16 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 7 7 28 28 8 8 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">3 6 16 3 17 18 3 17 18 21 22 23 21 22 23 24 25 26 24 25 26 1 6 16 1 6 16 1 6 16 2 17 18 2 17 18 2 17 18 7 8 7 8 7 8 11 19 11 19 12 20 12 20 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">61.2149 -174.0032 -56.6529 178.3036 -58.9153 58.5208 55.8053 178.5864 -63.9775 58.7932 -62.2957 176.5195 -178.5482 60.3629 -60.8218 171.3951 51.6032 -72.3526 48.7421 -71.0499 164.9944 -175.0721 61.672 -61.0727 65.5224 -57.7335 179.5218 -47.5257 -170.7816 66.4737 60.5382 -62.4396 -178.2179 -179.6003 57.4218 -58.3565 -66.2206 170.8016 55.0233 149.1754 -30.8344 -89.984 90.0062 33.9936 -146.0162 179.9916 -0.8894 0.0016 179.1206 -179.9831 -0.7119 0.007 179.2782 -0.0067 179.8148 -179.1472 0.6742 -0.0104 179.8342 -179.304 0.5406 0.0032 179.9943 -179.8182 0.1728 0.0053 -179.9857 -179.8393 0.1696</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">161</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 31699 LenC2= 5980 LenP2D= 20374.</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= 164 RedAO= T EigKep= 9.44D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 8 out of a maximum of 161</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="84">0.00198 0.00360 0.00483 0.00567 0.00840 0.00938 0.01117 0.01651 0.02156 0.02157 0.02160 0.02165 0.02182 0.02207 0.02249 0.02256 0.02491 0.03412 0.04281 0.04802 0.05244 0.05610 0.05979 0.07004 0.07123 0.07435 0.07498 0.08096 0.08632 0.09675 0.12610 0.13034 0.14951 0.15957 0.15998 0.15999 0.15999 0.16000 0.16000 0.16022 0.16036 0.16066 0.16228 0.16463 0.17805 0.17934 0.18755 0.20364 0.21977 0.22013 0.23132 0.23544 0.25102 0.25951 0.29067 0.30258 0.32853 0.33581 0.33869 0.33916 0.34053 0.34086 0.34120 0.34151 0.34178 0.34201 0.34370 0.34791 0.35265 0.35266 0.35271 0.35308 0.35441 0.36431 0.36701 0.39337 0.40567 0.42365 0.43011 0.46380 0.46495 0.47485 0.49620 0.53444</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.07124757D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00246077 0.00000281 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000218 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="151">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="151">2.79986 1.87222 2.80849 2.79362 2.79027 2.93639 2.91429 2.09247 2.09870 2.87534 2.09542 2.08959 2.12022 2.67817 2.67760 2.67124 2.07322 2.67024 2.06804 2.08782 2.11654 2.08809 2.08752 2.11718 2.08558 2.67299 2.07159 2.67378 2.07170 2.07138 1.89319 1.94446 1.97675 1.94681 1.99659 1.89260 1.89380 1.89371 1.92036 1.86195 1.90802 1.86685 1.92203 1.96856 1.89169 1.90670 1.98658 1.87385 1.94213 1.89622 1.89498 1.86575 2.09439 2.10722 2.08118 2.10249 2.07733 2.10336 2.09944 2.07322 2.11009 1.91381 1.97754 1.91546 1.88371 1.88808 1.88290 1.91064 1.97226 1.93011 1.88607 1.87804 1.88384 2.09648 2.09198 2.09469 2.09992 2.09077 2.09247 2.08683 2.09814 2.09818 0.93440 3.07099 -1.14212 -2.91130 -0.81201 1.22400 1.16027 -3.02363 -0.98762 1.00276 -1.10293 3.07443 -3.05253 1.12497 -0.98086 -3.11396 1.06628 -1.04767 0.95885 -1.14410 3.02513 -3.12196 1.08674 -1.02672 1.04532 -1.02916 3.14056 -0.97073 -3.04521 1.12451 0.97734 -1.10931 -3.13242 3.09263 1.00598 -1.01713 -1.15951 3.03702 1.01392 2.59672 -0.57545 -1.58819 1.52283 0.51671 -2.65546 3.10237 -0.03987 -0.00910 3.13184 -3.10584 0.06715 0.00540 -3.10479 0.00487 3.13720 -3.13606 -0.00374 0.00253 -3.13195 3.11205 -0.02243 0.00312 3.13545 -3.12920 0.00314 -0.00681 -3.13914 3.12767 -0.00467</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">-0.00009 0.00006 0.00007 0.00008 0.00011 -0.00002 -0.00002 -0.00004 0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00009 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00000 0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="151">-0.00029 0.00000 0.00006 0.00034 0.00027 -0.00005 -0.00015 0.00014 0.00006 0.00022 0.00014 0.00010 0.00015 -0.00009 -0.00003 0.00014 0.00007 0.00009 0.00004 0.00003 0.00007 0.00006 0.00007 -0.00005 0.00009 0.00002 0.00002 0.00008 0.00001 0.00004 0.00007 -0.00034 -0.00031 -0.00010 -0.00019 0.00035 -0.00019 -0.00005 0.00007 0.00002 0.00032 -0.00019 0.00033 -0.00016 -0.00011 -0.00017 -0.00014 -0.00004 -0.00006 -0.00012 0.00019 0.00018 0.00010 -0.00010 0.00000 0.00003 0.00032 -0.00035 0.00003 0.00036 -0.00039 -0.00012 -0.00015 0.00010 0.00009 -0.00016 0.00025 -0.00018 -0.00017 -0.00010 0.00010 -0.00007 0.00043 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00002 0.00048 0.00035 0.00021 -0.00205 -0.00231 -0.00215 -0.00138 -0.00164 -0.00148 -0.00119 -0.00111 -0.00140 -0.00196 -0.00188 -0.00217 -0.00222 -0.00211 -0.00247 -0.00142 -0.00131 -0.00168 0.00025 0.00038 0.00077 0.00018 0.00031 0.00070 0.00007 0.00019 0.00059 0.00035 0.00057 0.00032 0.00064 0.00086 0.00061 0.00068 0.00090 0.00065 -0.00168 -0.00167 -0.00151 -0.00150 -0.00187 -0.00187 0.00001 0.00010 0.00000 0.00010 -0.00009 -0.00009 -0.00008 -0.00008 0.00005 0.00022 -0.00005 0.00012 0.00011 0.00017 0.00012 0.00018 -0.00003 -0.00023 -0.00019 -0.00040 -0.00005 0.00016 -0.00011 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="151">-0.00010 0.00008 0.00020 0.00002 0.00020 -0.00009 0.00002 -0.00018 0.00001 0.00002 -0.00011 -0.00005 -0.00010 -0.00009 0.00003 0.00000 -0.00005 -0.00008 0.00001 -0.00006 -0.00008 -0.00008 -0.00010 -0.00003 -0.00009 -0.00006 -0.00003 -0.00003 -0.00002 -0.00003 0.00021 -0.00002 -0.00006 -0.00018 -0.00054 0.00000 0.00028 0.00017 0.00003 0.00009 0.00013 0.00020 0.00010 -0.00012 -0.00038 0.00009 -0.00012 -0.00004 0.00004 0.00004 0.00003 0.00007 0.00019 -0.00013 -0.00008 0.00003 -0.00002 -0.00001 0.00006 -0.00010 0.00003 -0.00014 0.00004 -0.00021 0.00006 0.00021 0.00007 -0.00013 0.00005 0.00003 0.00006 0.00010 -0.00012 0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00150 -0.00144 -0.00116 0.00027 0.00022 0.00030 0.00058 0.00053 0.00061 -0.00041 -0.00040 -0.00036 -0.00065 -0.00065 -0.00061 -0.00114 -0.00117 -0.00107 -0.00091 -0.00094 -0.00085 0.00124 0.00098 0.00121 0.00138 0.00112 0.00135 0.00113 0.00086 0.00109 -0.00036 -0.00026 -0.00038 -0.00059 -0.00049 -0.00061 -0.00036 -0.00027 -0.00038 -0.00146 -0.00200 -0.00124 -0.00178 -0.00174 -0.00228 -0.00030 0.00005 0.00024 0.00058 0.00021 0.00059 -0.00032 0.00006 0.00004 -0.00006 -0.00030 -0.00040 0.00013 0.00003 -0.00027 -0.00037 -0.00024 0.00013 -0.00014 0.00023 0.00016 -0.00021 0.00026 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">-0.00040 0.00008 0.00026 0.00036 0.00047 -0.00014 -0.00013 -0.00004 0.00007 0.00024 0.00003 0.00005 0.00005 -0.00018 0.00000 0.00014 0.00001 0.00000 0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00009 0.00000 -0.00004 -0.00001 0.00005 0.00000 0.00002 0.00028 -0.00036 -0.00037 -0.00028 -0.00073 0.00036 0.00009 0.00012 0.00011 0.00011 0.00045 0.00001 0.00043 -0.00027 -0.00049 -0.00009 -0.00026 -0.00008 -0.00003 -0.00007 0.00022 0.00025 0.00029 -0.00024 -0.00007 0.00006 0.00030 -0.00036 0.00009 0.00026 -0.00036 -0.00026 -0.00011 -0.00011 0.00015 0.00004 0.00031 -0.00030 -0.00012 -0.00007 0.00016 0.00003 0.00032 -0.00001 -0.00006 0.00007 -0.00004 -0.00002 0.00006 -0.00003 0.00003 0.00001 -0.00102 -0.00108 -0.00095 -0.00178 -0.00209 -0.00185 -0.00080 -0.00111 -0.00087 -0.00160 -0.00152 -0.00177 -0.00261 -0.00253 -0.00278 -0.00336 -0.00328 -0.00355 -0.00234 -0.00225 -0.00253 0.00149 0.00135 0.00198 0.00156 0.00142 0.00205 0.00119 0.00105 0.00168 0.00000 0.00031 -0.00006 0.00006 0.00037 0.00000 0.00032 0.00063 0.00026 -0.00314 -0.00368 -0.00275 -0.00328 -0.00361 -0.00415 -0.00029 0.00015 0.00024 0.00068 0.00012 0.00050 -0.00040 -0.00002 0.00009 0.00016 -0.00035 -0.00028 0.00023 0.00019 -0.00015 -0.00018 -0.00027 -0.00011 -0.00033 -0.00017 0.00010 -0.00005 0.00014 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">2.79947 1.87231 2.80876 2.79398 2.79074 2.93625 2.91416 2.09243 2.09877 2.87558 2.09544 2.08965 2.12026 2.67799 2.67760 2.67138 2.07323 2.67024 2.06809 2.08779 2.11652 2.08806 2.08749 2.11710 2.08558 2.67295 2.07158 2.67383 2.07170 2.07140 1.89347 1.94411 1.97638 1.94653 1.99586 1.89296 1.89389 1.89383 1.92047 1.86206 1.90846 1.86686 1.92246 1.96828 1.89120 1.90661 1.98632 1.87377 1.94210 1.89615 1.89519 1.86600 2.09469 2.10698 2.08111 2.10255 2.07763 2.10300 2.09953 2.07348 2.10974 1.91355 1.97742 1.91535 1.88385 1.88812 1.88322 1.91034 1.97215 1.93004 1.88623 1.87807 1.88416 2.09647 2.09192 2.09476 2.09988 2.09076 2.09253 2.08680 2.09816 2.09819 0.93338 3.06991 -1.14307 -2.91308 -0.81409 1.22215 1.15947 -3.02473 -0.98849 1.00117 -1.10444 3.07266 -3.05514 1.12244 -0.98364 -3.11732 1.06301 -1.05122 0.95651 -1.14636 3.02260 -3.12047 1.08809 -1.02474 1.04688 -1.02774 -3.14057 -0.96954 -3.04416 1.12619 0.97733 -1.10900 -3.13248 3.09268 1.00635 -1.01713 -1.15919 3.03766 1.01418 2.59357 -0.57913 -1.59093 1.51955 0.51310 -2.65960 3.10208 -0.03972 -0.00886 3.13252 -3.10572 0.06765 0.00500 -3.10481 0.00497 3.13736 -3.13641 -0.00402 0.00276 -3.13176 3.11191 -0.02261 0.00285 3.13535 -3.12953 0.00297 -0.00670 -3.13920 3.12781 -0.00468</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">0.000105 0.000023 0.008842 0.002461</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.759627e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 27 5 9 10 4 5 14 15 6 16 17 18 7 8 11 19 12 20 21 22 23 24 25 26 13 28 13 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4816 0.9907 1.4862 1.4783 1.4765 1.5539 1.5422 1.1073 1.1106 1.5216 1.1088 1.1058 1.122 1.4172 1.4169 1.4136 1.0971 1.413 1.0944 1.1048 1.12 1.105 1.1047 1.1204 1.1036 1.4145 1.0962 1.4149 1.0963 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">4 5 5 9 4 4 4 5 5 14 1 1 1 3 3 6 2 2 2 3 3 17 4 4 7 6 6 11 6 6 12 2 2 2 21 21 22 2 2 2 24 24 25 7 7 13 8 8 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">27 9 10 10 5 14 15 14 15 15 3 6 16 6 16 16 3 17 18 17 18 18 7 8 8 11 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 28 28 13 29 29 12 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">108.472 111.4096 113.2596 111.5439 114.3962 108.4381 108.5067 108.5017 110.0286 106.6819 109.3212 106.9628 110.124 112.79 108.386 109.2458 113.8225 107.3636 111.2758 108.6456 108.5742 106.8995 119.9998 120.7346 119.2428 120.4638 119.0224 120.5139 120.2889 118.7866 120.8995 109.6532 113.3044 109.7478 107.9285 108.1788 107.8824 109.4716 113.0024 110.5872 108.0638 107.6035 107.9361 120.1192 119.8617 120.017 120.3164 119.7926 119.8898 119.5666 120.2143 120.217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">27 27 27 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 1 1 3 3 16 16 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 7 7 28 28 8 8 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">3 6 16 3 17 18 3 17 18 21 22 23 21 22 23 24 25 26 24 25 26 1 6 16 1 6 16 1 6 16 2 17 18 2 17 18 2 17 18 7 8 7 8 7 8 11 19 11 19 12 20 12 20 13 28 13 28 13 29 13 29 12 30 12 30 11 30 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">53.5374 175.9549 -65.4389 -166.805 -46.5245 70.1298 66.4785 -173.2411 -56.5867 57.4539 -63.193 176.1517 -174.8972 64.4559 -56.1994 -178.4165 61.0934 -60.0271 54.9379 -65.5522 173.3273 -178.8754 62.2657 -58.8266 59.8923 -58.9665 -180.0589 -55.619 -174.4778 64.4298 55.9973 -63.559 -179.4743 177.1945 57.6382 -58.2771 -66.435 174.0086 58.0934 148.781 -32.971 -90.9964 87.2516 29.6055 -152.1465 177.7527 -2.2846 -0.5215 179.4413 -177.9516 3.8474 0.3095 -177.8915 0.2791 179.7482 -179.6831 -0.214 0.1451 -179.4475 178.3076 -1.285 0.1786 179.6483 -179.2897 0.18 -0.39 -179.8597 179.2022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.0936"
                                 y3="-2.6141"
                                 z3="0.5958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="2.5459" y3="0.6683" z3="0.1293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.2382"
                                 y3="-1.1919"
                                 z3="-0.7836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.2630"
                                 y3="-1.2398"
                                 z3="0.4044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.8077"
                                 y3="0.2038"
                                 z3="-1.0401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9584"
                                 y3="-0.3787"
                                 z3="0.2218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.9343"
                                 y3="0.9411"
                                 z3="0.6508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0912"
                                 y3="-0.9166"
                                 z3="-0.3731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.1292"
                                 y3="1.9873"
                                 z3="-0.1209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.5917"
                                 y3="-0.2894"
                                 z3="0.4917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0658"
                                 y3="1.7390"
                                 z3="0.4815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2226"
                                 y3="-0.1185"
                                 z3="-0.5425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.2098"
                                 y3="1.2093"
                                 z3="-0.1151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.6985"
                                 y3="-1.5036"
                                 z3="-1.6897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.0220"
                                 y3="-1.9512"
                                 z3="-0.6784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.7642"
                                 y3="-0.9434"
                                 z3="1.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.0073"
                                 y3="0.9044"
                                 z3="-1.3011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.4643"
                                 y3="0.1523"
                                 z3="-1.9193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.0573"
                                 y3="1.3654"
                                 z3="1.1297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.1200"
                                 y3="-1.9441"
                                 z3="-0.7238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3459"
                                 y3="2.7129"
                                 z3="-0.3674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.8553"
                                 y3="1.9701"
                                 z3="-0.9418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.6314"
                                 y3="2.3636"
                                 z3="0.7774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.2382"
                                 y3="0.1338"
                                 z3="1.2707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.2318"
                                 y3="-0.5530"
                                 z3="-0.3583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.1860"
                                 y3="-1.2031"
                                 z3="0.9362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.7208"
                                 y3="-3.1035"
                                 z3="0.8028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.0570"
                                 y3="2.7720"
                                 z3="0.8169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.1128"
                                 y3="-0.5298"
                                 z3="-1.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.0908"
                                 y3="1.8306"
                                 z3="-0.2468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,11,12,7,8,3,5,6,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:30ONCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s6;s6;s2;s2;s7;s8;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2840649 0.5091983 0.4017711</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  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="164">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13227 0.85951 0.93896 0.91596 1.12878 0.99672 1.34268 0.36822 0.24998 0.52250 1.15938 0.83090 0.83567 0.72509 1.02830 0.90299 1.09185 0.19775 0.02720 0.25786 1.17427 0.81408 0.72725 0.63110 0.89922 0.88430 0.89480 0.15825 0.17752 0.17220 1.17435 0.81398 0.74260 0.59338 0.90605 0.74025 0.93732 0.12772 -0.00656 0.15146 1.17429 0.81416 0.73208 0.61791 0.91252 0.89850 0.84264 0.19717 0.12264 0.10077 1.17433 0.81389 0.75937 0.36149 0.89784 0.91927 0.80581 -0.14519 -0.16195 0.10982 1.17433 0.81399 0.75228 0.53426 0.92760 0.91626 0.80136 0.17969 0.09570 0.24388 1.17433 0.81399 0.75170 0.53981 0.90490 0.94412 0.79123 0.05391 0.21429 0.22182 1.17426 0.81428 0.73643 0.67453 0.92606 0.82927 0.94271 0.20648 0.10590 0.22204 1.17424 0.81430 0.73475 0.68163 0.86763 0.89583 0.93760 0.15406 0.16991 0.22324 1.17437 0.81411 0.75478 0.50732 0.90536 0.92905 0.79276 -0.02021 0.17813 0.20883 1.17438 0.81410 0.75540 0.50721 0.92130 0.91171 0.79247 0.13554 -0.00750 0.22639 1.17438 0.81414 0.75526 0.51546 0.91764 0.91561 0.79322 0.12115 0.04974 0.19160 0.51440 0.24109 0.52058 0.25767 0.52336 0.25301 0.51925 0.22417 0.52097 0.27941 0.51836 0.20564 0.51694 0.21217 0.51692 0.25147 0.51783 0.28751 0.51703 0.25528 0.51655 0.25590 0.51728 0.28163 0.52049 0.24759 0.49971 0.16245 0.52150 0.24960 0.52133 0.25072 0.52118 0.24922</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9258 0.6373 -0.7514</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1715 3.5794 1.2246</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0734 0.1354 -5.2088 -5.1715 3.5794 1.2246</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.5424 2.2663 4.2563 1.4017 2.0681 -5.8411 -3.3547 -3.9481 6.3554 -8.6236</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2511.4987 -894.1288 -284.5815 -14.6620 60.1205 -67.2344 -2.3725 -0.7235 -2.0948 -560.5790 -496.0673 -202.4845 9.8921 16.1040 -0.1216</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.284862"
                                 y3="-2.712844"
                                 z3="0.631455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.594601"
                                 y3="0.61369"
                                 z3="0.109174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.213733"
                                 y3="-1.325361"
                                 z3="-0.769361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.24703"
                                 y3="-1.342333"
                                 z3="0.447071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.859026"
                                 y3="0.046694"
                                 z3="-1.051088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.950733"
                                 y3="-0.422623"
                                 z3="0.260915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.887812"
                                 y3="0.921613"
                                 z3="0.705432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.123293"
                                 y3="-0.88298"
                                 z3="-0.387814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.919303"
                                 y3="2.040275"
                                 z3="-0.102598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.793023"
                                 y3="-0.166282"
                                 z3="0.47744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.976991"
                                 y3="1.797734"
                                 z3="0.495078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.213758"
                                 y3="-0.008345"
                                 z3="-0.594089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.143747"
                                 y3="1.335728"
                                 z3="-0.157609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.650091"
                                 y3="-1.639954"
                                 z3="-1.669042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.00223"
                                 y3="-2.089711"
                                 z3="-0.603709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.812561"
                                 y3="-1.028222"
                                 z3="1.347654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.061396"
                                 y3="0.76423"
                                 z3="-1.318754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.525791"
                                 y3="-0.049425"
                                 z3="-1.948307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.01821"
                                 y3="1.27168"
                                 z3="1.215537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.177542"
                                 y3="-1.931416"
                                 z3="-0.696783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.99032"
                                 y3="2.609604"
                                 z3="-0.285637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.606789"
                                 y3="2.214276"
                                 z3="-0.969514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.4030"
                                 y3="2.45133"
                                 z3="0.801848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.27365"
                                 y3="0.291928"
                                 z3="1.360236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.552463"
                                 y3="-0.216393"
                                 z3="-0.344727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.515571"
                                 y3="-1.199832"
                                 z3="0.747296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.479156"
                                 y3="-3.340927"
                                 z3="0.689335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.919357"
                                 y3="2.834453"
                                 z3="0.846683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.120547"
                                 y3="-0.375565"
                                 z3="-1.088811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.991502"
                                 y3="2.012182"
                                 z3="-0.316412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,11,12,7,8,3,5,6,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:30ONCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s6;s6;s2;s2;s7;s8;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.430566 0.000000 2.476526 2.537428 0.000000 1.481623 3.074295 1.553870 0.000000 3.878434 1.486191 1.542176 2.602385 0.000000 2.413669 3.696805 2.561507 1.521564 3.136296 0.000000 3.684875 3.546483 3.411803 2.545598 3.375791 1.417225 0.000000 2.786959 4.974489 3.387775 2.554695 4.142836 1.416924 2.445027 0.000000 5.779070 1.478318 3.831586 4.345713 2.449120 4.601651 4.049499 5.835627 0.000000 4.810182 1.476547 3.090423 3.736052 2.474288 4.755609 4.810999 6.022052 2.443097 0.000000 4.819462 4.738179 4.640394 3.848194 4.491303 2.457239 1.413559 2.826152 4.938597 6.095140 0.000000 4.170696 5.883752 4.622546 3.852349 5.093625 2.454371 2.821986 1.413029 6.484816 7.090000 2.444954 0.000000 5.018644 5.789746 5.142302 4.362914 5.242867 2.841878 2.450628 2.452955 6.104096 7.125876 1.414486 1.414903 0.000000 2.705090 3.467287 1.107287 2.174619 2.165218 2.787340 3.816398 3.147413 4.598603 4.081313 4.837631 4.329780 5.052951 0.000000 2.672960 2.857881 1.110585 2.177944 2.187437 3.499536 4.374274 4.303807 4.260155 2.841725 5.670429 5.615934 6.197881 1.779184 0.000000 2.134299 2.721282 2.175083 1.108847 2.829221 2.157999 2.665628 3.413530 3.994655 3.222323 4.061344 4.584950 4.848346 3.082380 2.519899 0.000000 4.207822 2.100561 2.165971 2.866869 1.105765 2.820042 2.814518 3.704348 2.561083 3.399110 3.686451 4.404425 4.399784 2.464137 3.088922 3.222505 0.000000 4.652821 2.162795 2.177021 3.549958 1.121970 4.135959 4.431471 4.974328 2.815731 2.739303 5.445841 5.897289 6.104828 2.475080 2.498965 3.841427 1.789643 0.000000 4.038495 2.880067 3.480477 2.734221 3.166510 2.172744 1.097100 3.435015 3.277890 4.106304 2.185548 3.919034 3.447841 4.147008 4.306384 2.436801 2.787181 4.247728 0.000000 2.440713 5.468133 3.445768 2.744807 4.509138 2.167649 3.430654 1.094359 6.488853 6.335782 3.920117 2.186891 3.449419 3.004287 4.183804 3.733122 4.259586 5.218193 4.328755 0.000000 5.860543 2.122429 4.039929 4.381065 2.677996 4.259450 3.480686 5.397258 1.104829 3.396699 4.124101 5.833629 5.291295 4.665701 4.710082 4.157948 2.309900 3.181453 2.816520 6.177457 0.000000 6.479549 2.179442 4.277360 5.093541 2.785631 5.407236 4.967681 6.539511 1.120025 2.792027 5.787671 7.183373 6.855711 4.907799 4.607898 4.867316 2.950191 2.692756 4.305907 7.121771 1.799151 0.000000 6.348075 2.123729 4.639502 4.947513 3.405804 5.244731 4.556357 6.562989 1.104967 2.666317 5.428223 7.195841 6.710069 5.515651 4.955683 4.372134 3.581392 3.819244 3.608257 7.252365 1.789787 1.798735 0.000000 5.508159 2.118464 4.063730 4.440535 3.421261 5.386396 5.240797 6.734758 2.651576 1.104666 6.487408 7.744083 7.642719 5.102829 3.832575 3.704334 4.209350 3.757391 4.369167 7.126883 3.646109 3.093195 2.394335 0.000000 5.530363 2.174462 3.543620 4.520115 2.796921 5.540262 5.656367 6.709092 2.796138 1.120366 6.884458 7.773008 7.853391 4.359913 3.174914 4.184505 3.754717 2.589739 5.020781 6.954007 3.815013 2.681941 3.122922 1.800840 0.000000 4.092178 2.131724 2.759432 3.285393 2.744476 4.559440 4.887951 5.760699 3.402374 1.103643 6.262369 6.964397 7.182927 3.774039 2.215242 2.774192 3.761526 3.093440 4.308034 5.918793 4.231447 3.822550 3.653304 1.782057 1.798558 0.000000 0.990738 4.522244 2.594206 2.026562 4.050813 3.277900 4.476395 3.738247 5.961444 4.594017 5.698792 5.137206 5.976106 2.912811 2.357384 2.427581 4.606923 4.688268 4.665352 3.311508 6.216350 6.587424 6.489358 5.295841 5.236777 3.715840 0.000000 5.787089 5.084439 5.452697 4.722124 5.064514 3.448173 2.177841 3.922356 4.994445 6.463128 1.096236 3.439884 2.180346 5.740317 6.459866 4.757584 4.226089 5.990664 2.516441 5.016219 4.076552 5.849912 5.336316 6.714275 7.253383 6.769326 6.626684 0.000000 4.809851 6.892533 5.427587 4.729619 5.994582 3.445532 3.918234 2.176669 7.507888 8.069791 3.439006 1.096296 2.179403 4.969339 6.376678 5.540567 5.310795 6.709613 5.015251 2.519847 6.848286 8.150658 8.256493 8.769602 8.706325 7.896898 5.754341 4.346906 0.000000 6.079761 6.746381 6.199905 5.459013 6.215429 3.938001 3.444763 3.446341 6.914168 8.122483 2.182374 2.182778 1.096127 6.059049 7.268623 5.923866 5.300363 7.027689 4.355800 4.357419 6.011660 7.628984 7.491462 8.607156 8.829874 8.234358 7.046565 2.514498 2.512885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1973149 0.5082946 0.3943591</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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 31699 LenC2= 5972 LenP2D= 20292.</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= 164 RedAO= T EigKep= 1.01D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30.</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">-558.284568598893</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.368819571369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084250972476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.539747922237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170928350868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.544128040997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004380118759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548170847639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004042806642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548363949317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193101678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548381648567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017699250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548383293537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001644969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548339365604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043927933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548339651348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548339610937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548339700074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548339703166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548339703300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.548339703325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-558.548339703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.565160629384e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.922627606276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.964649339694e+02</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=93885445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      102250 IEndB=      102250 NGot=  2818572288 MDV=  2726932824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2726932824 LenY=  2726905487</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.15109493e+00 2.50731937e-01 -2.95613359e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030493013 -0.022436894 -0.000841786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001553632 0.006409903 0.008739399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010823352 0.010176240 -0.014101961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016794310 0.006316577 0.004624298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003167511 -0.012580212 0.000437517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019336575 -0.021240588 0.003046020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001849390 0.014021166 0.006853327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012159958 -0.008602075 -0.010638458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004560752 0.006454689 0.008082262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004090062 0.002694404 0.016104042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133469 0.011117511 0.002504938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008829957 -0.003262032 -0.004855233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011722470 0.008125363 -0.001870767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006652935 -0.001080496 -0.003310423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006819473 -0.001553449 0.004683699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007994091 0.012919308 0.002920775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005510034 0.004071663 0.002475767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009802980 -0.000776535 -0.012795429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007945342 -0.000829848 0.002541136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003988010 -0.006385366 0.001756475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005238990 0.002572265 -0.002968705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009794504 0.001680421 -0.011061434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003683391 0.000748565 0.004892182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823138 0.005125353 0.002826515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008293485 -0.005394373 -0.010878807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004072663 -0.005492041 -0.000703702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010217568 -0.010730076 0.002661696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033522 0.006470928 0.002228025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005776748 -0.002569100 -0.002711129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005810577 0.004028728 -0.000640238</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030493013</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008531476</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">-558.562782950113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562893014529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110064416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562892725248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000289281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562911660114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018934866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562911430861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000229252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562911964164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000533303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562912020902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562912032758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562912032988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562912033010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562912032999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-558.562912033</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">5.556307062669e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.897829112602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.846429959188e+02</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=93885445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      102250 IEndB=      102250 NGot=  2818572288 MDV=  2726932824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2726932824 LenY=  2726905487</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=  13530 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="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-18.753132 -13.992772 -9.946449 -9.919708 -9.913525 -9.911784 -9.902494 -9.898373 -9.897433 -9.896830 -9.896199 -9.893594 -9.890975 -0.920260 -0.837516 -0.766656 -0.709143 -0.668933 -0.662914 -0.638945 -0.611195 -0.567883 -0.536715 -0.522866 -0.501999 -0.452613 -0.447160 -0.429266 -0.418083 -0.403815 -0.400171 -0.383843 -0.377333 -0.361587 -0.359195 -0.351453 -0.343536 -0.335035 -0.325520 -0.312718 -0.307891 -0.304052 -0.291486 -0.285009 -0.267900 -0.220068 -0.215026 -0.206322 -0.163893 -0.029127 -0.027343 0.044135 0.069669 0.088110 0.099615 0.100736 0.105331 0.111687 0.120724 0.132746 0.139359 0.142127 0.147027 0.151069 0.153438 0.161191 0.164117 0.177500 0.180744 0.184139 0.197358 0.207851 0.210412 0.219006 0.221308 0.236956 0.243080 0.250703 0.267333 0.282856 0.289412 0.293641 0.299163 0.313631 0.321717 0.333615 0.339643 0.348494 0.356061 0.363366 0.367067 0.371806 0.379096 0.386698 0.389966 0.401836 0.409127 0.415152 0.417733 0.429765 0.443138 0.447323 0.463740 0.497968 0.508108 0.509659 0.546643 0.556363 0.578934 0.604708 0.623621 0.635418 0.649710 0.667161 0.671792 0.698523 0.731645 0.738423 0.797565 0.811015 0.824217 0.846740 0.909952 0.925613 0.935991 0.939986 0.952652 0.955828 0.985183 1.019054 1.033785 1.045300 1.053414 1.068057 1.075524 1.100202 1.125786 1.137305 1.141799 1.156930 1.178635 1.198013 1.242594 1.253170 1.273970 1.342174 1.358341 1.402763 1.501553 1.515342 1.745134 22.327715 22.502812 22.540048 22.566807 22.586042 22.594412 22.635418 22.660943 22.679427 22.698356 22.792995 31.521413 41.532146</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">29.118301 22.050311 15.959544 15.958626 15.957745 15.957737 15.954600 15.956566 15.955954 15.956204 15.956074 15.954522 15.954676 2.511184 1.745192 1.506684 1.532553 1.565755 1.606642 1.416475 1.595695 1.491478 1.429178 1.463377 1.458916 1.121004 1.342493 1.083692 1.166872 1.125890 1.312783 1.264789 1.372626 1.210254 1.332868 1.186723 1.132933 1.221651 1.147371 1.209639 1.279640 1.233492 1.471676 1.472228 1.897621 1.807354 1.182058 1.546374 1.679332 1.438424 1.374659 1.425509 1.157028 1.467328 1.250897 1.440442 1.056454 1.248034 1.486540 1.251744 1.254512 1.263529 1.278185 1.271669 1.246460 1.219623 1.160073 1.104536 1.304239 1.464674 1.558308 1.354371 1.463936 1.269305 1.445782 1.284798 1.303258 1.326376 1.267136 1.201058 1.391313 1.337230 1.348254 1.400732 1.340269 1.737745 1.557216 1.480176 1.838068 1.978648 1.823543 2.080454 1.683829 2.168282 1.673630 2.043996 1.822921 1.854330 1.964176 1.741323 1.814622 2.055136 2.263082 2.120886 2.057543 1.765736 1.990845 1.946968 2.232108 2.371792 2.013933 2.290099 2.868866 1.985859 2.124917 2.375410 2.582848 2.601073 2.549551 2.668626 2.662902 2.850751 2.953288 3.020728 3.062171 2.947590 2.941679 2.812256 2.764343 2.674480 2.807576 2.913188 2.787044 2.900851 2.773597 2.817212 2.588645 2.581240 2.749113 2.666737 2.757508 2.591711 2.608404 2.640483 2.773531 2.831522 2.940241 3.052971 3.552812 3.216476 4.817078 57.408806 57.397725 57.406132 57.406040 57.406008 57.397621 57.401785 57.372788 57.394157 57.397370 57.382618 80.072769 105.848246</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.556307062669D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1348.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 20:46:19 2017</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.455582 -0.056981 -0.532990 -0.180547 -0.412685 0.465330 -0.439346 -0.410111 -0.631975 -0.653216 -0.244500 -0.231011 -0.248181 0.244517 0.221747 0.223622 0.256578 0.199618 0.276000 0.270891 0.231609 0.194660 0.227690 0.227555 0.201092 0.231919 0.337842 0.228905 0.227950 0.229598</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.91178 -9.90249 -9.89837 -9.89743 -9.89683 -9.89620 -9.89359 -9.89098 -0.92026 -0.83752 -0.76666 -0.70914 -0.66893 -0.66291 -0.63895 -0.61120 -0.56788 -0.53672 -0.52287 -0.50200 -0.45261 -0.44716 -0.42927 -0.41808 -0.40382 -0.40017 -0.38384 -0.37733 -0.36159 -0.35919 -0.35145 -0.34354 -0.33503 -0.32552 -0.31272 -0.30789 -0.30405 -0.29149 -0.28501 -0.26790 -0.22007 -0.21503 -0.20632 -0.16389</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.02913 -0.02734 0.04413 0.06967 0.08811 0.09961 0.10074 0.10533 0.11169 0.12072 0.13275 0.13936 0.14213 0.14703 0.15107 0.15344 0.16119 0.16412 0.17750 0.18074 0.18414 0.19736 0.20785 0.21041 0.21901 0.22131 0.23696 0.24308 0.25070 0.26733 0.28286 0.28941 0.29364 0.29916 0.31363 0.32172 0.33362 0.33964 0.34849 0.35606 0.36337 0.36707 0.37181 0.37910 0.38670 0.38997 0.40184 0.40913 0.41515 0.41773 0.42976 0.44314 0.44732 0.46374 0.49797 0.50811 0.50966 0.54664 0.55636 0.57893 0.60471 0.62362 0.63542 0.64971 0.66716 0.67179 0.69852 0.73165 0.73842 0.79756 0.81102 0.82422 0.84674 0.90995 0.92561 0.93599 0.93999 0.95265 0.95583 0.98518 1.01905 1.03379 1.04530 1.05341 1.06806 1.07552 1.10020 1.12579 1.13730 1.14180 1.15693 1.17863 1.19801 1.24259 1.25317 1.27397 1.34217 1.35834 1.40276 1.50155 1.51534 1.74513 22.32771 22.50281 22.54005 22.56681 22.58604 22.59441 22.63542 22.66094 22.67943 22.69836 22.79299 31.52141 41.53215</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-18.75313 -13.99277 -9.94645 -9.91971 -9.91353 -9.91178 -9.90249 -9.89837 -9.89743 -9.89683 -9.89620 -9.89359 -9.89098 -0.92026 -0.83752 -0.76666 -0.70914 -0.66893 -0.66291 -0.63895 -0.61120 -0.56788 -0.53672 -0.52287 -0.50200 -0.45261 -0.44716 -0.42927 -0.41808 -0.40382 -0.40017 -0.38384 -0.37733 -0.36159 -0.35919 -0.35145 -0.34354 -0.33503 -0.32552 -0.31272 -0.30789 -0.30405 -0.29149 -0.28501 -0.26790 -0.22007 -0.21503 -0.20632 -0.16389 -0.02913 -0.02734 0.04413 0.06967 0.08811 0.09961 0.10074 0.10533 0.11169 0.12072 0.13275 0.13936 0.14213 0.14703 0.15107 0.15344 0.16119 0.16412 0.17750 0.18074 0.18414 0.19736 0.20785 0.21041 0.21901 0.22131 0.23696 0.24308 0.25070 0.26733 0.28286 0.28941 0.29364 0.29916 0.31363 0.32172 0.33362 0.33964 0.34849 0.35606 0.36337 0.36707 0.37181 0.37910 0.38670 0.38997 0.40184 0.40913 0.41515 0.41773 0.42976 0.44314 0.44732 0.46374 0.49797 0.50811 0.50966 0.54664 0.55636 0.57893 0.60471 0.62362 0.63542 0.64971 0.66716 0.67179 0.69852 0.73165 0.73842 0.79756 0.81102 0.82422 0.84674 0.90995 0.92561 0.93599 0.93999 0.95265 0.95583 0.98518 1.01905 1.03379 1.04530 1.05341 1.06806 1.07552 1.10020 1.12579 1.13730 1.14180 1.15693 1.17863 1.19801 1.24259 1.25317 1.27397 1.34217 1.35834 1.40276 1.50155 1.51534 1.74513 22.32771 22.50281 22.54005 22.56681 22.58604 22.59441 22.63542 22.66094 22.67943 22.69836 22.79299 31.52141 41.53215</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="164">0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12564 0.00604 0.01619 0.02984 0.00505 0.00261 0.00230 0.02238 -0.00698 -0.00055 0.00976 0.00280 0.01457 -0.00679 -0.00387 0.00137 0.01469 0.00334 0.00625 0.01523 -0.00328 0.00358 -0.01720 0.01340 0.00211 0.00241 0.01641 -0.00373 -0.00700 0.01645 0.00663 0.03432 -0.00391 0.00407 0.00384 0.00042 0.01088 0.00153 0.04769 0.00383 0.02120 -0.00180 0.00172 0.00087 -0.00415 -0.02090 -0.00113 -0.00007 -0.01053 0.00487 -0.00301 0.00978 0.00145 -0.00466 -0.00233 -0.00606 0.00587 0.00966 0.00250 -0.01035 -0.00549 -0.00545 0.00752 -0.00284 -0.01169 -0.01197 0.00286 -0.00540 -0.00342 0.00055 0.00118 -0.00056 -0.00192 0.00159 -0.00303 -0.00380 0.00117 -0.00161 0.00102 -0.00058 0.00466 -0.00705 0.00476 -0.00396 0.00006 -0.00122 -0.00990 -0.00334 0.00540 -0.00948 -0.01168 0.00228 -0.00638 -0.00354 0.00004 -0.01255 0.00611 0.00723 -0.00492 0.00519 0.00186 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                     </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="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">1.13237 0.85943 0.94419 0.93268 1.11820 0.96217 1.35060 0.38770 0.24190 0.54000 1.15941 0.83094 0.83255 0.73454 1.01751 0.89307 1.09487 0.20236 0.04922 0.28673 1.17432 0.81413 0.72720 0.62967 0.88987 0.87887 0.88770 0.16244 0.17268 0.15587 1.17444 0.81400 0.74010 0.62037 0.89006 0.72813 0.92717 0.11198 0.00927 0.16197 1.17436 0.81420 0.73103 0.62881 0.89917 0.89081 0.83207 0.17344 0.10610 0.10766 1.17440 0.81395 0.75802 0.39920 0.88412 0.90570 0.79611 -0.13035 -0.15562 0.10276 1.17439 0.81402 0.75201 0.55540 0.91237 0.90330 0.79886 0.17942 0.08946 0.24958 1.17439 0.81403 0.75203 0.55746 0.88743 0.94066 0.78354 0.05735 0.20189 0.22009 1.17431 0.81432 0.73458 0.68430 0.93710 0.79922 0.93502 0.22326 0.08869 0.22062 1.17429 0.81435 0.73347 0.68787 0.83914 0.90812 0.92795 0.13550 0.18536 0.21373 1.17442 0.81415 0.75451 0.52011 0.88907 0.92223 0.79297 -0.00573 0.16957 0.20299 1.17442 0.81414 0.75487 0.52279 0.90756 0.90317 0.79226 0.14394 -0.01513 0.22705 1.17442 0.81418 0.75484 0.53296 0.90218 0.90888 0.79100 0.11818 0.05645 0.19092 0.51013 0.25333 0.51490 0.28944 0.51544 0.25861 0.51461 0.24710 0.51094 0.29791 0.51380 0.22586 0.51243 0.22015 0.51335 0.25568 0.50865 0.29993 0.51317 0.26673 0.51299 0.26317 0.50827 0.30131 0.51592 0.25840 0.49109 0.17669 0.51669 0.26023 0.51646 0.26216 0.51636 0.25927</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.469244 -0.101197 -0.492724 -0.177487 -0.357639 0.451710 -0.428798 -0.388863 -0.611426 -0.619788 -0.234281 -0.225060 -0.244014 0.236534 0.195667 0.225944 0.238293 0.191147 0.260341 0.267423 0.230978 0.191421 0.220097 0.223838 0.190422 0.225671 0.332221 0.223073 0.221376 0.224364</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.15571666e+00 1.99907699e-01 -3.84923535e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9375 0.5081 -0.9784</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1376</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.3124 -74.1094 -81.9088</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3084 3.9135 2.2416</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7978 2.0008 -5.7986 -5.3084 3.9135 2.2416</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.2954 -5.4271 2.7834 1.4503 5.8173 -7.8290 -3.3619 -1.5582 4.9814 -6.9092</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2528.1332 -922.9885 -295.8695 -10.1311 60.0139 -67.3622 -0.5069 -5.4060 -0.6579 -577.9900 -496.4433 -220.3563 8.6355 14.9790 5.1354</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">-558.562912</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.505E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.34E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8235879,1.4875304,-4.3111183,-3.9466655,2.909584,1.6665846</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1557167 0.1999077 -0.3849235</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.28486215"
                        y3="-2.71284436"
                        z3="0.63145452">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009841 0.000130553 -0.000004606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000109712 -0.000003851 0.000105596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000022435 -0.000031536 -0.000061838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008214 -0.000143040 0.000024261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000043027 -0.000016178 -0.000096789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005149 0.000074233 0.000045527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000029926 -0.000067302 0.000006966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001079 0.000052752 -0.000044069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000056259 0.000139209 -0.000012271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000150337 -0.000093162 0.000014135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000027659 0.000007115 -0.000008174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015991 -0.000018155 0.000011144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017416 0.000011535 0.000025345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013430 0.000025831 0.000026383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017003 -0.000007351 0.000006155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000028183 0.000028090 -0.000044499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013993 0.000012415 0.000019882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009446 0.000011198 0.000011078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004894 0.000012335 -0.000004816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014696 -0.000009551 0.000007102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002148 -0.000033203 -0.000007353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003752 -0.000013358 0.000006291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015920 -0.000027215 0.000007386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000017982 0.000017607 -0.000035043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000023563 -0.000011943 -0.000009830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000017192 0.000005700 -0.000003001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000035260 -0.000046346 -0.000011941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011161 -0.000007335 0.000014830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003824 0.000000490 0.000002174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000928 0.000000463 0.000009973</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.59460129"
                        y3="0.61368976"
                        z3="0.10917386"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.21373311"
                        y3="-1.32536125"
                        z3="-0.76936132"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.24702965"
                        y3="-1.34233302"
                        z3="0.44707128"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.85902578"
                        y3="0.04669355"
                        z3="-1.05108767"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95073324"
                        y3="-0.42262297"
                        z3="0.26091487"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.88781191"
                        y3="0.92161324"
                        z3="0.70543209"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.12329296"
                        y3="-0.8829803"
                        z3="-0.3878139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.91930287"
                        y3="2.04027507"
                        z3="-0.1025984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.79302282"
                        y3="-0.16628186"
                        z3="0.47744019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97699141"
                        y3="1.79773411"
                        z3="0.49507822"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.21375789"
                        y3="-0.0083454"
                        z3="-0.59408945"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.14374738"
                        y3="1.33572804"
                        z3="-0.15760882"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6500908"
                        y3="-1.6399536"
                        z3="-1.66904152"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.00223035"
                        y3="-2.08971125"
                        z3="-0.60370863"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.81256132"
                        y3="-1.02822181"
                        z3="1.34765433"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.06139637"
                        y3="0.76422964"
                        z3="-1.3187543"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.52579129"
                        y3="-0.04942547"
                        z3="-1.94830703"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0182098"
                        y3="1.27167986"
                        z3="1.21553729"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.17754157"
                        y3="-1.93141609"
                        z3="-0.69678326"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99032014"
                        y3="2.6096041"
                        z3="-0.28563662"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.60678895"
                        y3="2.21427566"
                        z3="-0.96951367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.40299979"
                        y3="2.45132953"
                        z3="0.80184823"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.27364966"
                        y3="0.29192844"
                        z3="1.3602356"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.55246304"
                        y3="-0.216393"
                        z3="-0.34472667"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5155711"
                        y3="-1.19983204"
                        z3="0.74729565"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.4791555"
                        y3="-3.34092741"
                        z3="0.68933467"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.91935668"
                        y3="2.83445257"
                        z3="0.84668279"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.12054689"
                        y3="-0.37556531"
                        z3="-1.08881079"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.99150155"
                        y3="2.0121816"
                        z3="-0.31641154"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,11,12,7,8,3,5,6,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:30ONCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s6;s6;s2;s2;s7;s8;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;/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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110665</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H17NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.28486"
                        y3="-2.71284"
                        z3="0.63146"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.5946"
                        y3="0.61369"
                        z3="0.10917"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.21373"
                        y3="-1.32536"
                        z3="-0.76936"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.24703"
                        y3="-1.34233"
                        z3="0.44707"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.85903"
                        y3="0.04669"
                        z3="-1.05109"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95073"
                        y3="-0.42262"
                        z3="0.26092"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.88781"
                        y3="0.92161"
                        z3="0.70543"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.12329"
                        y3="-0.88298"
                        z3="-0.38781"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.9193"
                        y3="2.04027"
                        z3="-0.1026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.79302"
                        y3="-0.16628"
                        z3="0.47744"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97699"
                        y3="1.79773"
                        z3="0.49508"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.21376"
                        y3="-0.00835"
                        z3="-0.59409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.14375"
                        y3="1.33573"
                        z3="-0.15761"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.65009"
                        y3="-1.63995"
                        z3="-1.66904"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.00223"
                        y3="-2.08971"
                        z3="-0.60371"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.81256"
                        y3="-1.02822"
                        z3="1.34765"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.0614"
                        y3="0.76423"
                        z3="-1.31875"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.52579"
                        y3="-0.04943"
                        z3="-1.94831"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.01821"
                        y3="1.27168"
                        z3="1.21554"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.17754"
                        y3="-1.93142"
                        z3="-0.69678"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99032"
                        y3="2.6096"
                        z3="-0.28564"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.60679"
                        y3="2.21428"
                        z3="-0.96951"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4030"
                        y3="2.45133"
                        z3="0.80185"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.27365"
                        y3="0.29193"
                        z3="1.36024"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.55246"
                        y3="-0.21639"
                        z3="-0.34473"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.51557"
                        y3="-1.19983"
                        z3="0.7473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.47916"
                        y3="-3.34093"
                        z3="0.68934"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.91936"
                        y3="2.83445"
                        z3="0.84668"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.12055"
                        y3="-0.37557"
                        z3="-1.08881"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.9915"
                        y3="2.01218"
                        z3="-0.31641"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,11,12,7,8,3,5,6,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:30ONCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s6;s6;s2;s2;s7;s8;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;/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-8594.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=000110665-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000110665</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000170 0.000047 0.025380 0.008645</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">-1.532111e-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">798.9925136793</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.284862"
                                 y3="-2.712844"
                                 z3="0.631455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.594601"
                                 y3="0.61369"
                                 z3="0.109174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.213733"
                                 y3="-1.325361"
                                 z3="-0.769361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.24703"
                                 y3="-1.342333"
                                 z3="0.447071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.859026"
                                 y3="0.046694"
                                 z3="-1.051088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.950733"
                                 y3="-0.422623"
                                 z3="0.260915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.887812"
                                 y3="0.921613"
                                 z3="0.705432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.123293"
                                 y3="-0.88298"
                                 z3="-0.387814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.919303"
                                 y3="2.040275"
                                 z3="-0.102598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.793023"
                                 y3="-0.166282"
                                 z3="0.47744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.976991"
                                 y3="1.797734"
                                 z3="0.495078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.213758"
                                 y3="-0.008345"
                                 z3="-0.594089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.143747"
                                 y3="1.335728"
                                 z3="-0.157609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.650091"
                                 y3="-1.639954"
                                 z3="-1.669042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.00223"
                                 y3="-2.089711"
                                 z3="-0.603709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.812561"
                                 y3="-1.028222"
                                 z3="1.347654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.061396"
                                 y3="0.76423"
                                 z3="-1.318754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.525791"
                                 y3="-0.049425"
                                 z3="-1.948307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.01821"
                                 y3="1.27168"
                                 z3="1.215537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.177542"
                                 y3="-1.931416"
                                 z3="-0.696783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.99032"
                                 y3="2.609604"
                                 z3="-0.285637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.606789"
                                 y3="2.214276"
                                 z3="-0.969514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.4030"
                                 y3="2.45133"
                                 z3="0.801848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.27365"
                                 y3="0.291928"
                                 z3="1.360236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.552463"
                                 y3="-0.216393"
                                 z3="-0.344727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.515571"
                                 y3="-1.199832"
                                 z3="0.747296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.479156"
                                 y3="-3.340927"
                                 z3="0.689335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.919357"
                                 y3="2.834453"
                                 z3="0.846683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.120547"
                                 y3="-0.375565"
                                 z3="-1.088811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.991502"
                                 y3="2.012182"
                                 z3="-0.316412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,11,12,7,8,3,5,6,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:30ONCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s6;s6;s2;s2;s7;s8;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.430566 0.000000 2.476526 2.537428 0.000000 1.481623 3.074295 1.553869 0.000000 3.878435 1.486191 1.542176 2.602385 0.000000 2.413669 3.696804 2.561507 1.521564 3.136297 0.000000 3.684874 3.546483 3.411803 2.545598 3.375791 1.417224 0.000000 2.786959 4.974489 3.387775 2.554696 4.142836 1.416924 2.445027 0.000000 5.779070 1.478318 3.831586 4.345712 2.449119 4.601650 4.049499 5.835627 0.000000 4.810181 1.476547 3.090423 3.736052 2.474288 4.755609 4.810999 6.022052 2.443097 0.000000 4.819462 4.738179 4.640393 3.848194 4.491302 2.457239 1.413559 2.826151 4.938597 6.095140 0.000000 4.170696 5.883752 4.622546 3.852349 5.093625 2.454372 2.821985 1.413029 6.484816 7.090000 2.444954 0.000000 5.018643 5.789745 5.142302 4.362914 5.242867 2.841878 2.450627 2.452955 6.104096 7.125875 1.414486 1.414902 0.000000 2.705091 3.467287 1.107288 2.174620 2.165219 2.787340 3.816399 3.147414 4.598604 4.081313 4.837631 4.329781 5.052952 0.000000 2.672960 2.857881 1.110585 2.177944 2.187437 3.499535 4.374273 4.303806 4.260155 2.841725 5.670429 5.615933 6.197880 1.779184 0.000000 2.134298 2.721282 2.175082 1.108847 2.829222 2.157999 2.665628 3.413529 3.994655 3.222323 4.061344 4.584949 4.848345 3.082380 2.519899 0.000000 4.207822 2.100561 2.165971 2.866869 1.105765 2.820042 2.814518 3.704348 2.561083 3.399110 3.686450 4.404424 4.399784 2.464138 3.088922 3.222504 0.000000 4.652821 2.162796 2.177021 3.549958 1.121970 4.135959 4.431471 4.974328 2.815731 2.739303 5.445840 5.897289 6.104827 2.475080 2.498965 3.841427 1.789644 0.000000 4.038494 2.880066 3.480477 2.734221 3.166510 2.172744 1.097101 3.435015 3.277889 4.106304 2.185548 3.919034 3.447841 4.147009 4.306384 2.436801 2.787180 4.247728 0.000000 2.440714 5.468133 3.445768 2.744808 4.509139 2.167649 3.430654 1.094360 6.488853 6.335783 3.920116 2.186891 3.449419 3.004288 4.183804 3.733122 4.259586 5.218194 4.328755 0.000000 5.860543 2.122429 4.039929 4.381065 2.677996 4.259450 3.480686 5.397258 1.104829 3.396700 4.124101 5.833629 5.291294 4.665701 4.710082 4.157948 2.309900 3.181452 2.816519 6.177457 0.000000 6.479549 2.179442 4.277360 5.093541 2.785631 5.407236 4.967682 6.539511 1.120025 2.792027 5.787671 7.183373 6.855711 4.907799 4.607898 4.867317 2.950191 2.692756 4.305907 7.121772 1.799151 0.000000 6.348075 2.123729 4.639502 4.947514 3.405804 5.244731 4.556358 6.562990 1.104967 2.666318 5.428222 7.195841 6.710069 5.515651 4.955684 4.372135 3.581392 3.819244 3.608257 7.252366 1.789787 1.798735 0.000000 5.508158 2.118465 4.063730 4.440535 3.421262 5.386397 5.240798 6.734758 2.651576 1.104666 6.487408 7.744083 7.642719 5.102830 3.832575 3.704334 4.209351 3.757391 4.369167 7.126883 3.646110 3.093196 2.394336 0.000000 5.530363 2.174463 3.543620 4.520115 2.796920 5.540262 5.656367 6.709092 2.796138 1.120365 6.884457 7.773008 7.853390 4.359913 3.174914 4.184506 3.754717 2.589739 5.020780 6.954007 3.815013 2.681941 3.122923 1.800840 0.000000 4.092177 2.131724 2.759432 3.285392 2.744477 4.559440 4.887951 5.760699 3.402374 1.103643 6.262368 6.964397 7.182927 3.774039 2.215243 2.774192 3.761526 3.093441 4.308034 5.918793 4.231447 3.822550 3.653304 1.782057 1.798558 0.000000 0.990738 4.522244 2.594206 2.026562 4.050813 3.277899 4.476395 3.738247 5.961444 4.594016 5.698792 5.137207 5.976106 2.912811 2.357384 2.427581 4.606923 4.688268 4.665351 3.311509 6.216350 6.587424 6.489358 5.295841 5.236776 3.715840 0.000000 5.787089 5.084439 5.452697 4.722125 5.064515 3.448174 2.177842 3.922357 4.994445 6.463129 1.096236 3.439883 2.180346 5.740318 6.459866 4.757584 4.226089 5.990665 2.516442 5.016219 4.076552 5.849913 5.336317 6.714276 7.253384 6.769326 6.626684 0.000000 4.809851 6.892533 5.427587 4.729620 5.994582 3.445533 3.918234 2.176670 7.507888 8.069791 3.439006 1.096297 2.179403 4.969339 6.376678 5.540567 5.310795 6.709613 5.015251 2.519847 6.848286 8.150658 8.256494 8.769602 8.706325 7.896898 5.754341 4.346906 0.000000 6.079762 6.746381 6.199905 5.459014 6.215430 3.938002 3.444764 3.446341 6.914169 8.122483 2.182375 2.182778 1.096128 6.059050 7.268624 5.923866 5.300363 7.027689 4.355801 4.357419 6.011660 7.628985 7.491463 8.607157 8.829875 8.234358 7.046566 2.514499 2.512885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H17NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.504641"
                                 y3="2.67874"
                                 z3="-0.636717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.409781"
                                 y3="-0.613057"
                                 z3="-0.088878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.995559"
                                 y3="1.307133"
                                 z3="0.777947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.04208"
                                 y3="1.314535"
                                 z3="-0.448972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.65462"
                                 y3="-0.057406"
                                 z3="1.064269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.146203"
                                 y3="0.379778"
                                 z3="-0.277601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.061837"
                                 y3="-0.962722"
                                 z3="-0.72381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.33138"
                                 y3="0.824399"
                                 z3="0.359064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.749733"
                                 y3="-2.035938"
                                 z3="0.123883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.602439"
                                 y3="0.182333"
                                 z3="-0.442591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.142354"
                                 y3="-1.852602"
                                 z3="-0.526974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.413156"
                                 y3="-0.064004"
                                 z3="0.55181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.321791"
                                 y3="-1.406268"
                                 z3="0.113715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.418273"
                                 y3="1.613022"
                                 z3="1.67196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.776326"
                                 y3="2.08146"
                                 z3="0.622316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.621259"
                                 y3="1.009153"
                                 z3="-1.343866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.863029"
                                 y3="-0.785231"
                                 z3="1.321892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.310297"
                                 y3="0.045193"
                                 z3="1.968911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.14604"
                                 y3="-1.300613"
                                 z3="-1.224583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.401942"
                                 y3="1.871489"
                                 z3="0.669299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.825902"
                                 y3="-2.617023"
                                 z3="0.29571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.429793"
                                 y3="-2.203124"
                                 z3="0.997967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.248328"
                                 y3="-2.439257"
                                 z3="-0.775944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.09831"
                                 y3="-0.268217"
                                 z3="-1.320887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.352167"
                                 y3="0.240214"
                                 z3="0.387937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.315218"
                                 y3="1.212903"
                                 z3="-0.713618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.252153"
                                 y3="3.316301"
                                 z3="-0.685096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.068086"
                                 y3="-2.887853"
                                 z3="-0.879784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.329765"
                                 y3="0.291059"
                                 z3="1.037223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.162817"
                                 y3="-2.093423"
                                 z3="0.262007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,11,12,7,8,3,5,6,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:30ONCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s6;s6;s2;s2;s7;s8;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1973150 0.5082946 0.3943592</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= 6328 NPrTT= 31699 LenC2= 5972 LenP2D= 20292.</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= 164 RedAO= T EigKep= 1.01D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30.</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">-558.320448664126</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.394993970965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074545306839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.552527378344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157533407379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.558252406388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005725028044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562697330306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004444923917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562870798442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173468136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562889083734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018285292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562891399922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002316188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562924442065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033042142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562924650033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562924630267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562924712450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562924716483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562924716682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562924716693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.562924716686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-558.562924717</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.556306523795e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.897829078692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.846429879169e+02</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=93885065.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101870 IEndB=      101870 NGot=  2818572288 MDV=  2726933204</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2726933204 LenY=  2726905867</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=  13530 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 2818571820 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=93791954.</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= 13530 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.00D+02 5.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 4.08D+01 1.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 1.74D-01 4.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 2.37D-05 7.47D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 4.99D-09 7.03D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 2.72D-13 4.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 1.93D-16 1.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 407 with 93 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 124.59 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">150.890 8.686 134.270 -13.337 8.520 88.613</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">241.829 15.645 245.913 -36.917 24.788 152.320</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">PT1060.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 20:48:58 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.75313 -13.99277 -9.94645 -9.91971 -9.91353 -9.91178 -9.90250 -9.89837 -9.89743 -9.89683 -9.89620 -9.89359 -9.89098 -0.92026 -0.83752 -0.76666 -0.70914 -0.66893 -0.66291 -0.63895 -0.61120 -0.56788 -0.53672 -0.52287 -0.50200 -0.45261 -0.44716 -0.42927 -0.41808 -0.40382 -0.40017 -0.38384 -0.37733 -0.36159 -0.35919 -0.35145 -0.34354 -0.33503 -0.32552 -0.31272 -0.30789 -0.30405 -0.29149 -0.28501 -0.26790 -0.22007 -0.21503 -0.20632 -0.16389</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.02913 -0.02734 0.04414 0.06967 0.08811 0.09961 0.10074 0.10533 0.11169 0.12072 0.13275 0.13936 0.14213 0.14703 0.15107 0.15344 0.16119 0.16412 0.17750 0.18074 0.18414 0.19736 0.20785 0.21041 0.21901 0.22131 0.23696 0.24308 0.25070 0.26733 0.28286 0.28942 0.29364 0.29916 0.31363 0.32172 0.33362 0.33964 0.34849 0.35606 0.36336 0.36707 0.37181 0.37909 0.38670 0.38997 0.40184 0.40913 0.41515 0.41773 0.42977 0.44314 0.44732 0.46374 0.49797 0.50811 0.50965 0.54664 0.55636 0.57893 0.60471 0.62362 0.63542 0.64971 0.66716 0.67179 0.69852 0.73164 0.73842 0.79756 0.81101 0.82421 0.84674 0.90995 0.92561 0.93599 0.93999 0.95265 0.95583 0.98518 1.01905 1.03378 1.04530 1.05341 1.06806 1.07553 1.10020 1.12579 1.13730 1.14180 1.15693 1.17863 1.19801 1.24260 1.25317 1.27397 1.34217 1.35834 1.40276 1.50155 1.51534 1.74514 22.32771 22.50281 22.54005 22.56681 22.58604 22.59441 22.63542 22.66094 22.67942 22.69836 22.79299 31.52141 41.53215</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.469251 -0.101227 -0.492746 -0.177437 -0.357672 0.451686 -0.428795 -0.388860 -0.611427 -0.619753 -0.234286 -0.225057 -0.244009 0.236536 0.195676 0.225939 0.238294 0.191164 0.260344 0.267420 0.230982 0.191427 0.220099 0.223827 0.190422 0.225672 0.332219 0.223076 0.221376 0.224362</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.137032 -0.101227 -0.060535 0.048502 0.071786 0.451686 -0.168451 -0.121440 0.031081 0.020169 -0.011210 -0.003681 -0.019647</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.15379655e+00 -1.86410651e-01 3.97193284e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.50889523e+02 8.68614047e+00 1.34270242e+02 -1.33367238e+01 8.52031718e+00 8.86129243e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">179.13101</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1507.32362 3550.58078 4576.38962</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 -0.00363 -0.0037 0.00367 0.99994 0.01043 0.00366 -0.01044 0.99994</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05746 0.02439 0.01893</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.19732 0.50829 0.39436</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">675776.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="84">42.69 54.45 74.74 141.75 145.95 292.56 306.41 337.91 350.15 401.23 432.00 438.33 502.40 534.11 582.25 585.92 630.85 756.48 826.46 842.49 886.93 1018.37 1052.03 1092.20 1117.08 1232.80 1241.22 1330.37 1367.51 1405.82 1415.63 1425.02 1432.61 1471.36 1485.62 1486.53 1506.64 1555.10 1558.00 1576.62 1631.12 1644.49 1666.54 1684.13 1704.34 1753.05 1769.84 1815.97 1820.29 1855.46 1900.83 1926.87 1968.11 1987.04 2012.82 2038.66 2069.10 2074.37 2089.07 2103.55 2108.97 2121.92 2124.85 2137.02 2140.07 2292.98 2324.15 4080.99 4098.09 4122.04 4265.41 4293.63 4340.29 4351.33 4355.73 4378.22 4424.69 4433.83 4483.46 4495.68 4514.00 4537.18 4556.22 5121.26</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.257390</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.271169</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.272113</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.215983</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-558.305535</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-558.291755</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-558.290811</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-558.346941</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">170.161</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">52.253</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">118.136</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.456</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.572</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">168.384</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">46.291</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">45.109</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.851</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.369</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.742</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.483</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.427</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.103</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.018</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.841</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.778</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.541</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.415</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.391</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.577</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.170</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.531</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.075</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.460</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.946</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.455</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.936</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.386</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.831</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.881</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.193</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.597</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.087</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.943</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.063</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.475</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.997</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.422</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.111066e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.045582</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.665287e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.823009</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.105389</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.942348e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.974211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.361300</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.177158e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.248361</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.387383</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000110665</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9327 -0.4738 1.0096</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1375</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.4919 -73.9568 -81.9994</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3108 -4.0422 2.2382</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9908 2.5259 -5.5167 5.3108 -4.0422 2.2382</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.9465 12.5188 -1.1511 15.2746 -5.9120 9.6951 12.6945 3.9129 -4.7522 -7.1725</array>
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                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,11,12,7,8,3,5,6,4,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:30ONCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s6;s6;s2;s2;s7;s8;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
