<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.0985" y3="0.5518" z3="0.6434"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.3105"
                        y3="0.2899"
                        z3="0.3929"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.2751"
                        y3="-1.0910"
                        z3="-0.6324"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.5615"
                        y3="-0.8216"
                        z3="-1.0608"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.5982"
                        y3="-0.7177"
                        z3="-0.6272"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0780"
                        y3="1.5936"
                        z3="-0.2275"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1532"
                        y3="-0.1089"
                        z3="1.1932"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8063"
                        y3="-0.2977"
                        z3="-1.4599"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8376"
                        y3="-2.0662"
                        z3="0.0442"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1455"
                        y3="1.5357"
                        z3="-1.1379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9026"
                        y3="2.6492"
                        z3="0.8596"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4838"
                        y3="-1.3888"
                        z3="1.9645"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.0866"
                        y3="-0.2717"
                        z3="0.3363"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0029"
                        y3="0.1434"
                        z3="-0.2883"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.8247"
                        y3="-0.8914"
                        z3="-1.3751"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.9552"
                        y3="1.9210"
                        z3="-0.7945"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0490"
                        y3="0.6359"
                        z3="1.9709"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.1642"
                        y3="-1.1312"
                        z3="-2.0761"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.6460"
                        y3="0.0150"
                        z3="-0.8284"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5757"
                        y3="0.5070"
                        z3="-2.1655"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9628"
                        y3="-2.7142"
                        z3="0.0930"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4391"
                        y3="-2.6605"
                        z3="-0.6650"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5143"
                        y3="-2.0582"
                        z3="0.9018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.0551"
                        y3="2.3270"
                        z3="-1.8832"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0626"
                        y3="1.9411"
                        z3="-0.7116"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.2740"
                        y3="0.6934"
                        z3="-1.8157"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.6913"
                        y3="2.5818"
                        z3="1.6176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.9778"
                        y3="3.6481"
                        z3="0.4122"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.0700"
                        y3="2.6170"
                        z3="1.3605"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.4905"
                        y3="-1.4328"
                        z3="2.3905"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.1054"
                        y3="-1.2977"
                        z3="2.8960"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.0623"
                        y3="-2.3299"
                        z3="1.6077"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.9610"
                        y3="0.6391"
                        z3="-0.2988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" 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 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C 10 H 19 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12649999999996</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/C10H19N3O/c1-7(2)13(8(3)4)9(5)10-12-11-6-14-10/h6-9H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,14,5,6,7,13,4,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.3,11.2,12.2/rA:33ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s5;s6;s6;s7;s1s3s7;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/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-3452.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=000036127.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000036127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 14 5 6 7 4 13 14 8 9 15 10 11 16 12 13 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3403 1.3612 1.4624 1.4624 1.4625 1.3824 1.2826 1.3126 1.5262 1.5253 1.0899 1.5261 1.5254 1.0946 1.5305 1.5159 1.0956 1.0966 1.0962 1.0948 1.0898 1.1036 1.0925 1.1054 1.0896 1.0888 1.096 1.0971 1.0945 1.094 1.106 1.0912 1.0788</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">13 5 5 6 4 3 2 2 2 8 8 9 2 2 2 10 10 11 2 2 2 12 12 13 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 1 1 3 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">14 6 7 7 13 14 8 9 15 9 15 15 10 11 16 11 16 16 12 13 17 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 7 7 4 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">99.2329 110.462 110.4572 110.4529 104.2603 105.8924 110.2858 109.4492 116.6708 111.0521 103.3703 105.816 110.2861 109.4427 111.0382 111.0511 110.1701 104.7334 109.4439 111.5404 110.4319 111.8229 104.5151 108.8634 110.8404 111.7489 112.7793 106.8893 105.3824 108.8419 114.7982 106.1865 115.8676 98.4003 117.804 99.8345 103.2715 115.295 119.6921 98.6385 98.9449 115.5998 111.5671 109.3639 114.078 106.7809 108.7331 105.9223 115.3817 103.916 118.2315 99.5308 116.6216 98.086 117.0364 114.9592 128.0044 113.5779 117.3156 129.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">14 14 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 4 4 3 3 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 2 2 2 11 11 11 16 16 16 2 2 2 10 10 10 16 16 16 2 2 2 13 13 13 17 17 17 2 2 12 12 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">3 7 4 33 8 9 15 8 9 15 10 11 16 10 11 16 12 13 17 12 13 17 14 1 7 1 33 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 3 1 3 1 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-0.0229 -179.9507 0.002 179.9259 -57.5021 -179.9593 59.9855 -179.9997 57.5431 -62.5121 -62.5031 175.0451 59.9112 59.9971 -62.4548 -177.5886 -64.2738 60.0013 -178.8025 173.2232 -62.5017 58.6945 -0.0283 0.0333 179.9502 0.0165 -179.8963 -167.7128 -48.5987 74.4022 -46.2026 72.9115 -164.0875 66.8555 -174.0304 -51.0295 -95.422 157.0193 47.2397 142.5794 35.0207 -74.7589 31.0755 -76.4832 173.7372 153.3275 -100.2837 44.7621 -85.1709 21.2179 166.2636 30.4043 136.7931 -78.1611 -48.1573 -166.0603 75.545 -170.1512 71.9457 -46.449 70.9515 -46.9516 -165.3463 -40.605 -148.4451 104.2469 -164.7147 87.4451 -19.8628 77.6769 -30.1633 -137.4712 118.3425 -61.5759 -118.7308 61.3509 -3.7623 176.3194</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 7243 LenP2D= 24857.</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= 178 RedAO= T EigKep= 2.33D-03 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 34 out of a maximum of 181</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00179 0.00216 0.00256 0.00412 0.00444 0.00519 0.00801 0.01130 0.01788 0.02191 0.02561 0.02706 0.04260 0.04483 0.04634 0.04916 0.04937 0.05104 0.05193 0.05332 0.05453 0.05487 0.05508 0.05577 0.05694 0.05730 0.05797 0.05828 0.05893 0.06031 0.06207 0.06785 0.07683 0.14542 0.15344 0.15437 0.15663 0.15938 0.15969 0.15984 0.15998 0.16006 0.16018 0.16022 0.16053 0.16064 0.16172 0.16272 0.16484 0.17419 0.18031 0.19512 0.19573 0.20899 0.22840 0.25508 0.27183 0.28840 0.29405 0.30073 0.30143 0.30657 0.30833 0.32458 0.32805 0.33092 0.33193 0.33388 0.33846 0.34041 0.34106 0.34131 0.34201 0.34266 0.34296 0.34345 0.34523 0.34656 0.34760 0.34836 0.35024 0.35161 0.36065 0.36633 0.37465 0.42849 0.46931 0.47966 0.49665 0.49846 0.59335 0.63032 0.66989</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48461585D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00139774 0.00000100</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000086 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.70299 2.65928 2.84114 2.83569 2.83326 2.74744 2.51892 2.50406 2.92269 2.92899 2.11541 2.93728 2.92375 2.08484 2.92664 2.86066 2.09307 2.08755 2.08993 2.08647 2.08163 2.08972 2.08855 2.09079 2.08860 2.08837 2.08630 2.08911 2.09135 2.08351 2.08872 2.07833 2.05046 1.78650 2.04743 2.03642 1.99227 1.87044 1.84869 1.95763 1.93671 1.92890 1.89234 1.86412 1.88100 2.00671 1.94369 1.83641 1.94229 1.87876 1.84410 1.97569 2.00120 1.85746 1.92635 1.86266 1.82732 1.89518 1.93334 1.97720 1.88282 1.87115 1.90088 1.96846 1.91085 1.91646 1.87165 1.89934 1.89534 1.92586 1.94785 1.94150 1.88261 1.88757 1.87605 1.92492 1.91412 1.97126 1.89532 1.89098 1.86494 1.89076 1.93595 1.94997 1.90727 1.89249 1.88667 1.94245 2.07371 2.26702 1.97670 2.06293 2.24356 0.00028 3.13909 -0.00062 3.13880 -0.63614 -2.75557 1.44193 -3.09323 1.07053 -1.01515 -1.27118 2.78234 0.79261 1.20274 -1.02693 -3.01666 -1.71317 0.51811 2.52942 2.09169 -1.96021 0.05110 -0.00049 0.00011 -3.13830 0.00071 -3.13844 -3.02931 -0.96475 1.17725 -0.88461 1.17994 -2.96124 1.13812 -3.08051 -0.93851 -1.10559 3.09522 1.01586 3.02029 0.93791 -1.14145 1.00854 -1.07384 3.12999 3.05331 -1.13693 0.95829 -0.99950 1.09345 -3.09452 1.01345 3.10640 -1.08156 -0.87214 -2.95869 1.24656 -3.13613 1.06050 -1.01743 1.11279 -0.97376 -3.05170 -0.95164 -3.04492 1.13191 3.06186 0.96858 -1.13778 1.08590 -1.00738 -3.11374 1.15582 -1.98915 -2.87133 0.26688 -0.87289 2.26532</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00011 -0.00009 0.00001 0.00004 -0.00002 -0.00004 -0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00006 -0.00009 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00004 -0.00005 0.00014 0.00010 0.00023 -0.00008 -0.00002 0.00002 -0.00003 0.00004 0.00003 0.00005 -0.00001 0.00001 -0.00017 -0.00011 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00009 0.00002 -0.00031 -0.00012 -0.00007 0.00001 -0.00001 -0.00007 -0.00006 0.00001 0.00005 0.00009 0.00006 0.00000 -0.00009 -0.00010 0.00015 -0.00001 -0.00011 -0.00020 -0.00012 0.00027 0.00016 0.00001 0.00003 -0.00001 0.00003 -0.00007 0.00001 0.00001 0.00008 0.00002 -0.00004 -0.00003 -0.00002 -0.00003 0.00005 -0.00015 0.00014 0.00009 -0.00005 -0.00007 0.00008 0.00003 0.00001 -0.00003 -0.00003 -0.00006 0.00003 0.00008 -0.00003 0.00003 -0.00015 0.00003 0.00010 -0.00020 0.00010 0.00004 -0.00002 -0.00002 -0.00003 0.00022 0.00001 0.00001 -0.00005 -0.00001 -0.00004 0.00057 0.00062 0.00059 -0.00004 0.00005 0.00012 -0.00073 -0.00063 -0.00056 -0.00080 -0.00070 -0.00087 -0.00026 -0.00015 -0.00032 -0.00004 0.00004 -0.00024 0.00002 0.00001 0.00071 0.00063 0.00066 0.00062 0.00054 0.00057 0.00075 0.00067 0.00070 0.00037 0.00034 0.00038 0.00043 0.00039 0.00043 0.00032 0.00028 0.00032 0.00072 0.00076 0.00066 0.00067 0.00072 0.00061 0.00069 0.00074 0.00063 -0.00128 -0.00132 -0.00126 -0.00128 -0.00131 -0.00126 -0.00140 -0.00144 -0.00138 -0.00125 -0.00135 -0.00143 -0.00112 -0.00122 -0.00130 -0.00135 -0.00145 -0.00152 -0.00097 -0.00067 -0.00105 -0.00075 -0.00073 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00025 -0.00010 0.00003 0.00011 0.00003 -0.00001 -0.00007 0.00004 0.00002 -0.00010 -0.00012 -0.00012 0.00000 -0.00001 0.00008 -0.00014 0.00008 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00005 -0.00023 -0.00003 0.00010 -0.00006 0.00000 -0.00008 0.00008 -0.00002 0.00009 0.00009 -0.00003 -0.00001 0.00005 0.00000 -0.00012 0.00009 -0.00019 0.00012 -0.00015 0.00001 0.00016 0.00004 0.00008 -0.00019 0.00001 0.00003 0.00004 -0.00002 0.00001 0.00002 0.00008 -0.00001 -0.00008 0.00004 0.00008 -0.00008 -0.00016 0.00006 0.00006 -0.00010 -0.00003 0.00011 -0.00002 0.00000 0.00003 0.00015 0.00007 -0.00012 -0.00011 0.00007 -0.00007 -0.00003 0.00001 0.00002 -0.00006 0.00011 -0.00006 -0.00030 -0.00019 0.00007 0.00009 0.00014 0.00008 0.00001 0.00046 0.00040 0.00034 0.00005 -0.00007 0.00010 -0.00016 -0.00028 -0.00011 -0.00004 -0.00035 -0.00017 0.00018 -0.00012 0.00005 -0.00034 0.00040 0.00028 0.00016 0.00014 -0.00030 -0.00022 -0.00025 -0.00028 -0.00020 -0.00023 -0.00014 -0.00007 -0.00009 0.00101 0.00092 0.00100 0.00104 0.00094 0.00102 0.00098 0.00088 0.00096 -0.00049 -0.00060 -0.00054 -0.00041 -0.00053 -0.00046 -0.00053 -0.00065 -0.00058 -0.00012 -0.00002 -0.00011 -0.00026 -0.00016 -0.00025 -0.00022 -0.00011 -0.00020 -0.00073 -0.00073 -0.00061 -0.00041 -0.00041 -0.00029 -0.00053 -0.00053 -0.00041 0.00039 0.00052 0.00022 0.00035 0.00024 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00021 -0.00016 0.00017 0.00021 0.00026 -0.00009 -0.00009 0.00007 0.00000 -0.00006 -0.00009 -0.00007 -0.00001 0.00000 -0.00009 -0.00024 0.00006 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00004 -0.00003 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00007 0.00004 -0.00026 -0.00035 -0.00009 0.00011 -0.00008 -0.00007 -0.00014 0.00009 0.00003 0.00018 0.00015 -0.00004 -0.00010 -0.00006 0.00015 -0.00014 -0.00001 -0.00039 0.00000 0.00012 0.00017 0.00017 0.00007 0.00006 -0.00016 -0.00006 0.00004 0.00005 0.00006 0.00004 -0.00002 0.00005 -0.00003 -0.00010 0.00009 -0.00008 0.00005 -0.00007 0.00002 -0.00002 -0.00001 0.00000 0.00012 -0.00005 -0.00003 -0.00003 0.00018 0.00015 -0.00014 -0.00008 -0.00007 -0.00004 0.00007 -0.00019 0.00012 -0.00002 0.00009 -0.00007 -0.00033 0.00002 0.00008 0.00010 0.00009 0.00007 -0.00002 0.00104 0.00102 0.00093 0.00001 -0.00001 0.00022 -0.00089 -0.00091 -0.00068 -0.00084 -0.00104 -0.00104 -0.00007 -0.00027 -0.00027 -0.00038 0.00044 0.00004 0.00017 0.00015 0.00041 0.00041 0.00042 0.00034 0.00034 0.00034 0.00061 0.00061 0.00061 0.00138 0.00126 0.00137 0.00147 0.00134 0.00145 0.00129 0.00117 0.00128 0.00023 0.00016 0.00012 0.00026 0.00019 0.00015 0.00016 0.00008 0.00005 -0.00141 -0.00134 -0.00137 -0.00154 -0.00147 -0.00150 -0.00162 -0.00155 -0.00158 -0.00198 -0.00209 -0.00204 -0.00153 -0.00164 -0.00159 -0.00188 -0.00199 -0.00194 -0.00058 -0.00015 -0.00083 -0.00040 -0.00049 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.70320 2.65912 2.84131 2.83590 2.83352 2.74735 2.51883 2.50412 2.92269 2.92893 2.11532 2.93721 2.92374 2.08483 2.92655 2.86041 2.09313 2.08755 2.08993 2.08646 2.08165 2.08974 2.08852 2.09076 2.08864 2.08834 2.08625 2.08913 2.09135 2.08350 2.08873 2.07835 2.05047 1.78643 2.04748 2.03616 1.99192 1.87035 1.84879 1.95755 1.93664 1.92877 1.89243 1.86415 1.88118 2.00687 1.94365 1.83631 1.94223 1.87892 1.84396 1.97568 2.00081 1.85746 1.92647 1.86283 1.82749 1.89525 1.93340 1.97704 1.88276 1.87119 1.90094 1.96852 1.91089 1.91644 1.87170 1.89931 1.89524 1.92595 1.94778 1.94155 1.88255 1.88758 1.87603 1.92490 1.91412 1.97137 1.89528 1.89095 1.86491 1.89094 1.93610 1.94983 1.90718 1.89242 1.88663 1.94252 2.07352 2.26714 1.97668 2.06302 2.24348 -0.00005 3.13911 -0.00055 3.13890 -0.63606 -2.75550 1.44191 -3.09219 1.07155 -1.01423 -1.27117 2.78232 0.79283 1.20185 -1.02784 -3.01734 -1.71402 0.51707 2.52837 2.09162 -1.96048 0.05082 -0.00087 0.00056 -3.13826 0.00088 -3.13829 -3.02890 -0.96434 1.17766 -0.88428 1.18028 -2.96090 1.13872 -3.07990 -0.93790 -1.10421 3.09648 1.01723 3.02175 0.93925 -1.13999 1.00983 -1.07267 3.13127 3.05354 -1.13677 0.95841 -0.99924 1.09364 -3.09437 1.01361 3.10649 -1.08152 -0.87355 -2.96003 1.24519 -3.13767 1.05904 -1.01893 1.11117 -0.97531 -3.05328 -0.95362 -3.04700 1.12987 3.06032 0.96694 -1.13937 1.08402 -1.00937 -3.11568 1.15524 -1.98931 -2.87217 0.26648 -0.87339 2.26526</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">0.000106 0.000021 0.004733 0.001398</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">-2.626392e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 14 5 6 7 4 13 14 8 9 15 10 11 16 12 13 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4304 1.4072 1.5035 1.5006 1.4993 1.4539 1.333 1.3251 1.5466 1.55 1.1194 1.5543 1.5472 1.1032 1.5487 1.5138 1.1076 1.1047 1.1059 1.1041 1.1016 1.1058 1.1052 1.1064 1.1052 1.1051 1.104 1.1055 1.1067 1.1025 1.1053 1.0998 1.0851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">13 5 5 6 4 3 2 2 2 8 8 9 2 2 2 10 10 11 2 2 2 12 12 13 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 1 1 3 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">14 6 7 7 13 14 8 9 15 9 15 15 10 11 16 11 16 16 12 13 17 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 7 7 4 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">102.359 117.3094 116.6782 114.1488 107.1684 105.9219 112.1638 110.9652 110.518 108.4228 106.8061 107.7735 114.9763 111.3652 105.2186 111.2849 107.6451 105.659 113.1987 114.6602 106.4246 110.3718 106.7227 104.698 108.5861 110.7723 113.2853 107.8776 107.2092 108.9126 112.7845 109.4838 109.8051 107.2378 108.8241 108.5951 110.3435 111.6038 111.2396 107.8658 108.1495 107.4895 110.2897 109.6712 112.9446 108.5941 108.3451 106.8532 108.3325 110.9216 111.7251 109.2783 108.4318 108.0981 111.2942 118.815 129.8905 113.2564 118.1972 128.5462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">14 14 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 4 4 3 3 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 2 2 2 11 11 11 16 16 16 2 2 2 10 10 10 16 16 16 2 2 2 13 13 13 17 17 17 2 2 12 12 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">3 7 4 33 8 9 15 8 9 15 10 11 16 10 11 16 12 13 17 12 13 17 14 1 7 1 33 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 3 1 3 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">0.016 179.8565 -0.0358 179.8399 -36.4483 -157.8825 82.6167 -177.2289 61.3369 -58.164 -72.8332 159.4161 45.4131 68.9117 -58.839 -172.842 -98.1576 29.6856 144.9249 119.8451 -112.3116 2.9277 -0.0282 0.0066 -179.8112 0.0404 -179.8195 -173.5664 -55.2759 67.4514 -50.6846 67.6059 -169.6668 65.2093 -176.5002 -53.7729 -63.3457 177.343 58.2043 173.0498 53.7385 -65.4002 57.7849 -61.5264 179.3349 174.9417 -65.1411 54.9059 -57.2672 62.65 -177.303 58.0667 177.9839 -61.9691 -49.9702 -169.5206 71.4225 -179.6871 60.7624 -58.2944 63.7579 -55.7925 -174.8494 -54.5248 -174.4608 64.8536 175.4315 55.4955 -65.1902 62.2172 -57.7188 -178.4044 66.2236 -113.9701 -164.5152 15.291 -50.0131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.0985" y3="0.5518" z3="0.6434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.3105"
                                 y3="0.2899"
                                 z3="0.3929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.2751"
                                 y3="-1.0910"
                                 z3="-0.6324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.5615"
                                 y3="-0.8216"
                                 z3="-1.0608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.5982"
                                 y3="-0.7177"
                                 z3="-0.6272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0780"
                                 y3="1.5936"
                                 z3="-0.2275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1532"
                                 y3="-0.1089"
                                 z3="1.1932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8063"
                                 y3="-0.2977"
                                 z3="-1.4599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8376"
                                 y3="-2.0662"
                                 z3="0.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1455"
                                 y3="1.5357"
                                 z3="-1.1379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.9026"
                                 y3="2.6492"
                                 z3="0.8596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.4838"
                                 y3="-1.3888"
                                 z3="1.9645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.0866"
                                 y3="-0.2717"
                                 z3="0.3363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0029"
                                 y3="0.1434"
                                 z3="-0.2883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.8247"
                                 y3="-0.8914"
                                 z3="-1.3751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.9552"
                                 y3="1.9210"
                                 z3="-0.7945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.0490"
                                 y3="0.6359"
                                 z3="1.9709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.1642"
                                 y3="-1.1312"
                                 z3="-2.0761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.6460"
                                 y3="0.0150"
                                 z3="-0.8284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.5757"
                                 y3="0.5070"
                                 z3="-2.1655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9628"
                                 y3="-2.7142"
                                 z3="0.0930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4391"
                                 y3="-2.6605"
                                 z3="-0.6650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.5143"
                                 y3="-2.0582"
                                 z3="0.9018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.0551"
                                 y3="2.3270"
                                 z3="-1.8832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.0626"
                                 y3="1.9411"
                                 z3="-0.7116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.2740"
                                 y3="0.6934"
                                 z3="-1.8157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.6913"
                                 y3="2.5818"
                                 z3="1.6176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.9778"
                                 y3="3.6481"
                                 z3="0.4122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.0700"
                                 y3="2.6170"
                                 z3="1.3605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.4905"
                                 y3="-1.4328"
                                 z3="2.3905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.1054"
                                 y3="-1.2977"
                                 z3="2.8960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.0623"
                                 y3="-2.3299"
                                 z3="1.6077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.9610"
                                 y3="0.6391"
                                 z3="-0.2988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" 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 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12649999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N3O/c1-7(2)13(8(3)4)9(5)10-12-11-6-14-10/h6-9H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,14,5,6,7,13,4,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.3,11.2,12.2/rA:33ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s5;s6;s6;s7;s1s3s7;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.428210 0.000000 2.237062 3.105391 0.000000 2.237162 4.282646 1.382363 0.000000 4.109945 1.462407 2.897453 4.183528 0.000000 3.454557 1.462391 3.592785 4.446745 2.402598 0.000000 2.410178 1.462486 2.517415 3.599730 2.402607 2.402530 0.000000 5.403942 2.452664 4.239329 5.408052 1.526203 2.843035 3.756797 0.000000 4.765065 2.439392 3.331322 4.703417 1.525301 3.747659 2.826381 2.515609 0.000000 2.820514 2.452611 2.903632 3.376368 2.894670 1.526150 2.868442 3.489722 4.278286 0.000000 3.667756 2.439362 4.577940 5.266344 3.745724 1.525399 2.877500 4.205755 4.875869 2.515632 0.000000 3.489915 2.443643 3.150604 4.329897 2.899857 3.748686 1.530472 4.279138 2.445240 4.309710 4.207332 0.000000 1.340300 2.462658 1.282640 2.104663 2.887109 2.912509 1.515878 4.287386 3.443327 2.515080 3.572452 2.522916 0.000000 1.361174 4.369315 2.151149 1.312561 4.693236 4.331342 3.495635 5.942560 5.331353 3.290145 4.780130 4.424909 2.057824 0.000000 3.834353 2.181122 2.236203 3.401471 1.089875 2.748886 2.767559 2.070365 2.102507 2.624570 4.187577 3.393604 2.639315 4.111261 0.000000 4.513840 2.118028 4.419645 5.290874 2.667991 1.094605 3.364320 2.467744 4.076152 2.163174 2.091480 4.553227 3.916528 5.291395 3.086215 0.000000 2.443313 2.111407 3.355991 4.198591 3.360896 2.649581 1.095641 4.560125 3.817431 3.237837 2.488756 2.093640 2.138286 3.751275 3.780438 3.649073 0.000000 6.158261 3.398778 4.668326 5.823257 2.173166 3.897959 4.560651 1.096593 2.670162 4.352779 5.293826 4.855651 4.962632 6.546293 2.454010 3.524217 5.461273 0.000000 5.954295 2.649850 5.047661 6.267932 2.184220 3.073708 4.037557 1.096207 2.891908 4.096803 4.161081 4.446398 4.882236 6.672036 3.013333 2.548095 4.677031 1.761437 0.000000 5.453446 2.862390 4.442146 5.419997 2.195851 2.679487 4.186730 1.094801 3.471156 3.085306 4.066880 5.002700 4.503090 5.897191 2.376185 2.064959 4.900558 1.742993 1.781977 0.000000 4.510128 3.038989 2.858178 4.163398 2.215498 4.321242 2.941680 3.413131 1.089752 4.561260 5.418243 2.342784 3.197662 4.902861 2.344566 4.822613 3.971576 3.472326 3.936632 4.251870 0.000000 5.711444 3.331329 4.032329 5.342678 2.117313 4.487913 3.897295 2.519827 1.103612 4.950948 5.733947 3.514924 4.374875 6.133443 2.498048 4.608804 4.899476 2.203572 2.939661 3.507594 1.660394 0.000000 5.306298 2.687320 4.201047 5.580746 2.230251 4.083371 3.075626 2.960110 1.092458 4.914370 4.975839 2.387542 4.059292 6.058290 3.066014 4.361658 3.869322 3.185842 2.927882 3.999044 1.868595 1.680263 0.000000 3.764709 3.302489 3.875133 4.175718 3.637154 2.079794 3.925235 3.825877 5.117849 1.105381 2.888775 5.366167 3.603179 4.082056 3.347917 2.227214 4.210076 4.654338 4.399149 3.121781 5.490263 5.660620 5.747510 0.000000 2.199834 3.094832 3.040569 3.162460 3.762472 2.221999 3.051054 4.532170 5.004083 1.089566 2.613826 4.543248 2.448500 2.678745 3.467736 3.019005 3.150673 5.400623 5.088656 4.172253 5.140179 5.782629 5.602827 1.664578 0.000000 3.065293 2.747975 2.363574 2.845656 2.628473 2.271705 3.143193 3.255322 3.941253 1.088758 3.516642 4.381750 2.494562 3.175271 1.978095 2.742113 3.793715 3.901050 4.098950 2.877133 4.096895 4.464714 4.767675 1.667787 1.843280 0.000000 4.408237 2.626348 5.229865 6.069865 3.991803 2.181071 3.128216 4.359559 4.909266 3.472886 1.095972 4.164620 4.183410 5.622612 4.665873 2.514861 2.634386 5.440517 4.048732 4.404407 5.559023 5.766383 4.766477 3.872683 3.663282 4.383607 0.000000 4.370829 3.374695 5.350310 5.888514 4.530503 2.154118 3.924917 4.734713 5.790329 2.850762 1.097098 5.293773 4.430840 5.349728 4.881080 2.322565 3.543616 5.814954 4.675232 4.366272 6.370320 6.564617 5.929789 2.804557 2.887907 3.906507 1.760417 0.000000 2.982297 2.873573 4.378719 4.888173 4.225407 2.210655 2.740135 4.972246 5.225318 2.723401 1.094481 4.088758 3.229094 4.176020 4.537936 3.038071 2.073110 6.026547 5.036898 4.887178 5.576282 6.184678 5.361577 3.259040 2.394931 3.718884 1.780314 1.749378 0.000000 4.457793 2.643956 4.111362 5.357587 3.103140 4.022832 2.230383 4.224377 2.454954 4.892657 4.399091 1.094010 3.494186 5.463609 3.862143 4.648456 2.612593 4.779409 4.135653 5.069282 2.683088 3.426831 1.911941 5.870348 5.246384 5.032525 4.093252 5.476502 4.460599 0.000000 3.530907 3.284929 3.722973 4.681385 3.956209 4.417726 2.092761 5.334029 3.535337 4.929717 4.554230 1.105960 2.927028 4.540049 4.390041 5.312805 2.144248 5.953132 5.446773 6.005333 3.317278 4.583931 3.379056 6.000414 4.941744 5.117912 4.462394 5.639461 4.205222 1.679488 0.000000 3.728690 3.145965 2.888176 4.034871 3.154831 4.448984 2.261175 4.590157 2.380286 4.745984 5.104625 1.091163 2.678174 4.371210 3.398181 5.236772 2.990029 4.962766 4.927073 5.348104 1.803581 3.305093 2.566012 5.820065 4.988586 4.579641 5.174798 6.164726 4.954839 1.859387 1.659300 0.000000 2.089083 5.328142 3.212257 2.161687 5.731794 5.129101 4.439843 6.929798 6.407812 4.008244 5.388599 5.384343 3.081409 1.078788 5.138461 6.073747 4.522753 7.553889 7.650910 6.799299 5.970087 7.209906 7.116627 4.635557 3.204111 3.987217 6.276557 5.826778 4.669609 6.422146 5.368761 5.351322 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9588848 0.6370221 0.5462190</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.99785 -9.94374 -9.92255 -9.90741 -9.88006 -9.87903 -9.87508 -9.86960 -9.85939 -1.12829 -0.95210 -0.87189 -0.79002 -0.72182 -0.70953 -0.66082 -0.63704 -0.62878 -0.60862 -0.59321 -0.55566 -0.53478 -0.50885 -0.48205 -0.46798 -0.44641 -0.43980 -0.42293 -0.41197 -0.40372 -0.38600 -0.37472 -0.35701 -0.35167 -0.34077 -0.33609 -0.32991 -0.32305 -0.31659 -0.31496 -0.30927 -0.29586 -0.28755 -0.28611 -0.27689 -0.25518 -0.24287 -0.23009 -0.17199</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.06181 -0.02549 0.07279 0.07401 0.07893 0.09113 0.09288 0.10508 0.10911 0.11627 0.12309 0.13453 0.13506 0.14183 0.14387 0.15317 0.15407 0.16277 0.17174 0.17416 0.18543 0.19307 0.19751 0.20176 0.20231 0.21444 0.21907 0.22958 0.23733 0.24216 0.25659 0.26441 0.26755 0.27950 0.28741 0.29273 0.29706 0.31036 0.33432 0.34180 0.34609 0.35141 0.35584 0.35883 0.37510 0.37876 0.38888 0.39587 0.40551 0.41037 0.42376 0.43366 0.44713 0.46933 0.47323 0.47984 0.48552 0.49325 0.51224 0.52596 0.53689 0.54257 0.55763 0.56772 0.57848 0.63001 0.64542 0.65264 0.69886 0.73022 0.74810 0.77509 0.78873 0.80413 0.82302 0.84055 0.86709 0.90354 0.93415 0.95494 0.98034 0.98503 1.00925 1.02888 1.04229 1.05654 1.06569 1.07131 1.10412 1.10838 1.11821 1.12650 1.14131 1.15316 1.15551 1.18313 1.19571 1.24453 1.27038 1.29954 1.30581 1.31811 1.34866 1.36235 1.38088 1.46090 1.52063 1.54804 1.62815 1.77932 22.44719 22.46624 22.54965 22.58901 22.62440 22.65996 22.66742 22.68430 22.71706 22.72765 31.44832 31.52732 31.57619 41.50259</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="178">-18.87121 -14.04207 -14.03416 -13.98590 -9.99818 -9.99785 -9.94374 -9.92255 -9.90741 -9.88006 -9.87903 -9.87508 -9.86960 -9.85939 -1.12829 -0.95210 -0.87189 -0.79002 -0.72182 -0.70953 -0.66082 -0.63704 -0.62878 -0.60862 -0.59321 -0.55566 -0.53478 -0.50885 -0.48205 -0.46798 -0.44641 -0.43980 -0.42293 -0.41197 -0.40372 -0.38600 -0.37472 -0.35701 -0.35167 -0.34077 -0.33609 -0.32991 -0.32305 -0.31659 -0.31496 -0.30927 -0.29586 -0.28755 -0.28611 -0.27689 -0.25518 -0.24287 -0.23009 -0.17199 -0.06181 -0.02549 0.07279 0.07401 0.07893 0.09113 0.09288 0.10508 0.10911 0.11627 0.12309 0.13453 0.13506 0.14183 0.14387 0.15317 0.15407 0.16277 0.17174 0.17416 0.18543 0.19307 0.19751 0.20176 0.20231 0.21444 0.21907 0.22958 0.23733 0.24216 0.25659 0.26441 0.26755 0.27950 0.28741 0.29273 0.29706 0.31036 0.33432 0.34180 0.34609 0.35141 0.35584 0.35883 0.37510 0.37876 0.38888 0.39587 0.40551 0.41037 0.42376 0.43366 0.44713 0.46933 0.47323 0.47984 0.48552 0.49325 0.51224 0.52596 0.53689 0.54257 0.55763 0.56772 0.57848 0.63001 0.64542 0.65264 0.69886 0.73022 0.74810 0.77509 0.78873 0.80413 0.82302 0.84055 0.86709 0.90354 0.93415 0.95494 0.98034 0.98503 1.00925 1.02888 1.04229 1.05654 1.06569 1.07131 1.10412 1.10838 1.11821 1.12650 1.14131 1.15316 1.15551 1.18313 1.19571 1.24453 1.27038 1.29954 1.30581 1.31811 1.34866 1.36235 1.38088 1.46090 1.52063 1.54804 1.62815 1.77932 22.44719 22.46624 22.54965 22.58901 22.62440 22.65996 22.66742 22.68430 22.71706 22.72765 31.44832 31.52732 31.57619 41.50259</array>
                     <matrix cols="178"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">1.13237 0.85913 0.96350 0.88270 1.06213 1.20088 1.19431 0.15685 0.36553 0.34337 1.15946 0.83066 0.84181 0.76832 1.07073 0.92061 1.02480 0.24060 0.04425 0.15783 1.15994 0.82993 0.90655 0.81574 0.91933 1.02603 0.94413 0.09612 0.23357 0.15311 1.16002 0.83001 0.91307 0.79580 0.87980 0.94301 1.03103 0.06745 0.18069 0.27784 1.17427 0.81407 0.73394 0.50376 0.92212 0.83868 0.86764 0.08051 -0.00846 0.06435 1.17430 0.81406 0.73509 0.52677 0.91296 0.82324 0.88236 0.12448 0.00050 0.05935 1.17426 0.81397 0.73040 0.60132 0.81799 0.93243 0.88488 0.04386 0.07498 0.07340 1.17422 0.81421 0.72495 0.69555 0.89163 0.92286 0.91200 0.17690 0.24334 0.22799 1.17420 0.81412 0.72417 0.70642 0.92697 0.87949 0.92286 0.25593 0.18006 0.20287 1.17414 0.81417 0.72048 0.70562 0.90012 0.93662 0.91558 0.15101 0.26990 0.24499 1.17420 0.81423 0.72462 0.70583 0.92868 0.90202 0.89936 0.24065 0.20529 0.18868 1.17422 0.81411 0.72522 0.71616 0.93173 0.88660 0.90126 0.25182 0.14933 0.25241 1.17438 0.81350 0.79506 0.27640 0.85949 0.80682 0.89495 -0.01855 0.17825 0.07811 1.17440 0.81393 0.79949 0.40999 0.91076 0.87574 0.79112 0.13616 0.15396 0.14442 0.52232 0.22938 0.52515 0.21452 0.52069 0.20614 0.51415 0.26147 0.51265 0.26140 0.51893 0.26282 0.51854 0.23532 0.51702 0.25446 0.51619 0.25540 0.51376 0.24314 0.51728 0.23111 0.51456 0.20235 0.51174 0.24516 0.51466 0.26227 0.51749 0.26209 0.51206 0.23512 0.51857 0.24857 0.51662 0.23440 0.50931 0.21050</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1600 2.2969 1.4430</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7173</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.1042 -87.3289 -88.5580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3219 4.9690 -4.7358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8928 -0.3318 -1.5610 5.3219 4.9690 -4.7358</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.3931 2.4607 7.6279 1.4074 15.9095 8.1738 -2.2994 1.7069 3.3716 -7.1922</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1559.5364 -1051.2815 -675.3817 43.4224 4.4372 -26.9196 0.5861 -4.1410 9.8633 -460.5506 -417.8777 -291.6987 -20.5690 6.8079 4.0336</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="1.971512"
                                 y3="-0.075767"
                                 z3="-0.56071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.082094"
                                 y3="0.253944"
                                 z3="0.226051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.728424"
                                 y3="-1.950517"
                                 z3="0.71746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.845469"
                                 y3="-2.151422"
                                 z3="-0.191177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.311438"
                                 y3="-0.73769"
                                 z3="-0.880511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.302418"
                                 y3="1.703762"
                                 z3="-0.092125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.085087"
                                 y3="-0.004984"
                                 z3="1.130784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.496535"
                                 y3="-0.334605"
                                 z3="-1.788866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.590744"
                                 y3="-2.151247"
                                 z3="-0.309369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.212435"
                                 y3="2.351359"
                                 z3="-0.99131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.53649"
                                 y3="2.533523"
                                 z3="1.192583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.312596"
                                 y3="-0.70211"
                                 z3="2.455308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.240657"
                                 y3="-0.733294"
                                 z3="0.478251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.938804"
                                 y3="-1.038408"
                                 z3="-0.904164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.408426"
                                 y3="-0.80726"
                                 z3="-1.538418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.255987"
                                 y3="1.737049"
                                 z3="-0.645981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.4960"
                                 y3="0.986766"
                                 z3="1.403493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.686314"
                                 y3="-1.154414"
                                 z3="-2.504559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.415439"
                                 y3="-0.185685"
                                 z3="-1.191752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.302525"
                                 y3="0.577183"
                                 z3="-2.380531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.735956"
                                 y3="-2.561263"
                                 z3="0.251557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.80274"
                                 y3="-2.849503"
                                 z3="-1.14025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.471876"
                                 y3="-2.118508"
                                 z3="0.356989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.495103"
                                 y3="3.388882"
                                 z3="-1.251615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.768037"
                                 y3="2.384612"
                                 z3="-0.482273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.079856"
                                 y3="1.784683"
                                 z3="-1.930771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3087"
                                 y3="2.056474"
                                 z3="1.821055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.879821"
                                 y3="3.549017"
                                 z3="0.922314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.619627"
                                 y3="2.655917"
                                 z3="1.800161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.097843"
                                 y3="-0.100196"
                                 z3="2.941823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.556057"
                                 y3="-0.785624"
                                 z3="3.133662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.707923"
                                 y3="-1.713387"
                                 z3="2.280357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.645736"
                                 y3="-0.796789"
                                 z3="-1.691064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" 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 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12649999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N3O/c1-7(2)13(8(3)4)9(5)10-12-11-6-14-10/h6-9H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,14,5,6,7,13,4,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.3,11.2,12.2/rA:33ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s5;s6;s6;s7;s1s3s7;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.170522 0.000000 2.281995 3.605572 0.000000 2.282258 4.624459 1.453882 0.000000 3.364249 1.503468 3.642145 4.444513 0.000000 3.755650 1.500583 4.816138 5.663676 2.565604 0.000000 2.534711 1.499299 2.580018 3.738246 2.555865 2.518033 0.000000 4.640992 2.531190 5.171376 5.864336 1.546623 2.908571 3.911237 0.000000 4.130431 2.516018 3.480165 4.437787 1.549954 3.871876 3.080406 2.511883 0.000000 3.293323 2.576320 5.019260 5.501457 3.280595 1.554341 3.184988 3.614914 4.757966 0.000000 4.710467 2.517367 5.567048 6.562398 3.879330 1.547181 3.012863 4.246985 4.919946 2.560409 0.000000 3.834817 2.544751 2.957094 4.367810 3.482332 3.641069 1.548710 4.787240 3.372996 4.605745 3.682623 0.000000 1.430361 2.536418 1.332956 2.243801 2.891270 3.568165 1.513795 4.389234 3.263092 3.712973 4.346827 2.514423 0.000000 1.407229 4.372091 2.219601 1.325090 4.260933 5.115356 3.654131 5.551662 4.702021 4.629084 6.097810 4.687297 2.210853 0.000000 2.674901 2.166410 3.310914 3.769571 1.119425 3.032526 2.830519 2.155534 2.171345 3.211636 4.460013 3.996259 2.606127 3.414624 0.000000 4.600578 2.082802 5.597558 6.430545 2.659231 1.103250 3.416460 2.378192 3.959129 2.161651 2.128936 4.398211 4.426400 5.895395 3.268552 0.000000 2.676604 2.100900 3.258396 4.232163 3.384857 2.446480 1.107605 4.570825 4.139508 2.845888 2.562802 2.147661 2.090262 3.923506 3.562493 3.512365 0.000000 5.161141 3.466010 5.523143 6.078354 2.168289 3.988004 4.713552 1.104681 2.648171 4.549774 5.347133 5.517191 4.949304 5.849503 2.498544 3.464109 5.475825 0.000000 5.424899 2.765491 5.763597 6.638090 2.197362 3.040403 4.204820 1.105941 2.823392 4.090966 4.075487 4.816158 4.976748 6.417651 3.090090 2.310649 4.838316 1.787042 0.000000 4.691000 2.896240 5.677620 6.224178 2.227377 2.739744 4.285900 1.104113 3.498667 3.073452 4.145023 5.383470 4.737523 5.679905 2.492679 2.087131 4.724229 1.777950 1.798260 0.000000 3.764021 2.836521 2.581327 3.631885 2.222200 4.316183 2.825193 3.495850 1.101550 5.094374 5.242445 2.914139 2.701826 4.142299 2.527412 4.646671 3.928510 3.657772 3.860847 4.385415 0.000000 4.719582 3.466625 4.090034 4.795195 2.183711 4.699054 4.100338 2.688265 1.105833 5.440608 5.872816 4.445206 4.044769 5.081146 2.504677 4.635320 5.145075 2.348482 3.114382 3.678350 1.777142 0.000000 4.975807 2.752665 4.219085 5.345627 2.187391 4.022323 3.406436 2.790629 1.105214 5.186780 4.818149 3.327404 3.964395 5.659733 3.093503 3.989721 4.421107 3.027196 2.650418 3.845705 1.794593 1.795500 0.000000 4.308750 3.515095 6.109870 6.555831 4.222880 2.199046 4.186976 4.261305 5.725494 1.106397 2.791098 5.523659 4.795585 5.613674 4.206824 2.489188 3.715110 5.197386 4.616219 3.528013 6.141804 6.374932 6.068491 0.000000 2.740067 2.909374 4.599462 4.997606 3.772477 2.214172 2.962860 4.445082 5.115444 1.105238 2.852746 4.396022 3.296561 4.075204 3.561959 3.096912 2.363068 5.342929 4.960974 4.037144 5.221320 5.868372 5.610658 1.787727 0.000000 3.089733 2.828343 4.922879 5.203522 2.997033 2.209485 3.550103 3.217430 4.516999 1.105118 3.526738 5.047376 3.726574 4.258647 2.641982 2.527549 3.476435 3.970032 3.943934 2.569163 4.907165 5.006889 5.117666 1.790848 1.782410 0.000000 5.342235 2.701428 5.794159 6.951326 4.012523 2.190267 3.233620 4.334059 4.770648 3.520040 1.104020 3.463596 4.709975 6.673935 4.806045 2.488188 3.030673 5.400308 3.915247 4.454398 5.124485 5.752732 4.427256 3.808641 3.857370 4.372392 0.000000 5.492830 3.461019 6.580750 7.487538 4.684986 2.183448 4.066355 4.776332 5.838974 2.806514 1.105508 4.783131 5.317213 6.899249 5.215108 2.425754 3.527206 5.875045 4.558004 4.463100 6.252508 6.723181 5.726339 2.582451 3.215564 3.806947 1.794256 0.000000 4.444076 2.908809 5.282502 6.251626 4.379632 2.225657 2.832857 5.034592 5.338728 2.837406 1.106693 3.435089 4.085933 5.798607 4.815008 3.083117 2.046468 6.109046 4.984257 4.963010 5.443407 6.352592 5.320593 3.141032 2.684907 3.869142 1.792411 1.776606 0.000000 4.657175 2.738811 4.044659 5.438100 3.881013 3.535670 2.165238 4.938695 3.875566 4.718433 3.191979 1.102547 3.455225 5.653882 4.587788 4.193937 2.467445 5.770416 4.739727 5.498869 3.664061 4.971809 3.555688 5.488341 4.623875 5.322711 2.715424 4.243426 3.021298 0.000000 4.019427 3.495489 2.927363 4.261616 4.427575 4.478468 2.200621 5.809734 4.281138 5.238954 4.377588 1.105304 2.742740 4.695255 4.770642 5.343891 2.477591 6.514485 5.902704 6.358856 3.623358 5.299985 4.319128 6.145087 4.813556 5.714836 4.243500 5.441752 3.873585 1.800555 0.000000 4.234718 2.868897 2.904250 4.350511 3.362633 4.202262 2.206587 4.653896 2.770880 5.241324 4.461616 1.099805 2.829334 4.888291 3.936217 4.781785 3.083691 5.207870 4.660478 5.432619 2.199025 3.766953 2.641022 6.209128 5.157924 5.510405 4.121323 5.559723 4.396499 1.786606 1.785082 0.000000 2.144901 5.208814 3.287577 2.173734 5.023352 5.770059 4.611724 6.160412 5.582505 5.028516 6.801607 5.733216 3.239501 1.085055 4.057048 6.507140 4.762162 6.394102 7.105136 6.143694 5.107482 5.848327 6.585335 5.904194 4.456864 4.538887 7.478730 7.499837 6.504087 6.667116 5.729243 5.963781 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9009986 0.5116240 0.4795574</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= 177 177 177 177 177 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 7175 LenP2D= 24185.</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= 178 RedAO= T EigKep= 2.24D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-630.607215554375</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.675352393163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068136838787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.722813282029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047460888867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-629.854246188256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.868567093774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.892417053300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.038170865044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.914930547735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022513494435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.933012672961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018082125226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.935147608686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002134935725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.935224074959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076466273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.935237665473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013590514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.934954181026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000283484447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.934954444656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.934954859650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.934955023332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.934955043305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.934955045734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.934955045966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.934955046019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.934955045990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-630.934955046</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.295580665867e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.546668487864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.247550698623e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129890086.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116160 IEndB=      116160 NGot=  4160749568 MDV=  4033727063</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4033727063 LenY=  4033694938</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=  15931 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">6.29397641e-02 9.03680382e-01 5.67717944e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026370864 0.015574369 0.020548147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007163509 0.001967523 -0.003462887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008293848 -0.044783270 -0.020921600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039970653 -0.005763226 -0.030407347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028846048 -0.016805978 -0.000458633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010475871 0.008069553 0.013385821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006289182 -0.019046699 0.002535783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012393809 0.000452981 -0.003976836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033110571 -0.032060656 -0.043107192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008157233 0.054547875 -0.044490086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000145796 0.015511844 -0.000250115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041975173 0.000714126 0.058313498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.090656659 0.002245587 0.077621036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056832751 0.016137968 -0.018604208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016266819 0.000602584 -0.002741720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005364570 -0.006816618 -0.002592508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731567 0.007426141 -0.003838265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000498208 -0.005914665 -0.001830720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004651358 0.003030812 0.004228623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001151345 0.006302840 -0.002780381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003523345 0.003013544 0.009547610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006376025 -0.000491791 -0.011431197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006530447 0.002508487 0.006551901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729601 0.008056305 -0.006641636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006217938 -0.007797869 0.006085044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001160573 -0.009739218 0.006044694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004425905 -0.003024957 0.003067990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000103958 0.006373613 -0.002362027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005535818 -0.001934865 0.003046773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003448545 -0.000801080 -0.010379082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007425097 0.004433192 0.009623821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009306825 -0.001128158 -0.007726407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004589057 -0.000860296 -0.002597894</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090656659</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020826927</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">-631.029818017769</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030022983134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204965365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030022622143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000360991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030025818231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003196088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030028055004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002236773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030247951031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219896027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030248588331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000637299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030248425442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000162888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030248639433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030248649889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030248651459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030248651607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030248651623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030248651624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-631.030248652</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.279398011131e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.439125257608e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194839117672e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129890086.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116160 IEndB=      116160 NGot=  4160749568 MDV=  4033727063</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4033727063 LenY=  4033694938</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=  15931 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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.859185 -14.045312 -14.040213 -13.992711 -10.005050 -10.002610 -9.957878 -9.933140 -9.931770 -9.887532 -9.887380 -9.884029 -9.882814 -9.875236 -1.068681 -0.907811 -0.843062 -0.784517 -0.714346 -0.709145 -0.652962 -0.619910 -0.614268 -0.612198 -0.582750 -0.543048 -0.537204 -0.492257 -0.467629 -0.457001 -0.447228 -0.418550 -0.411656 -0.400866 -0.393369 -0.381409 -0.363034 -0.357787 -0.350303 -0.342222 -0.338550 -0.335669 -0.329459 -0.325301 -0.309013 -0.306418 -0.304064 -0.295231 -0.290558 -0.285258 -0.269945 -0.259825 -0.237150 -0.164016 -0.070379 -0.034621 0.048970 0.051031 0.077967 0.081926 0.097421 0.099469 0.105564 0.107159 0.111911 0.115172 0.125917 0.131507 0.141428 0.148179 0.151047 0.156797 0.158231 0.165626 0.169534 0.172859 0.179772 0.183727 0.187439 0.194885 0.200331 0.212884 0.218907 0.226876 0.234041 0.234940 0.238317 0.254963 0.266734 0.278552 0.281755 0.285000 0.298216 0.305947 0.308733 0.318080 0.324292 0.335248 0.335901 0.346925 0.358400 0.365593 0.374277 0.384574 0.398550 0.404278 0.414659 0.428271 0.429971 0.452786 0.454652 0.473853 0.481069 0.487902 0.502368 0.514898 0.525843 0.543102 0.545206 0.582364 0.589214 0.633122 0.656763 0.691502 0.723638 0.732493 0.778035 0.801768 0.813554 0.834843 0.856891 0.875391 0.905877 0.939669 0.948832 0.965682 0.983439 1.012465 1.024979 1.039398 1.061656 1.070903 1.086770 1.097989 1.102873 1.107596 1.121127 1.135185 1.150394 1.171511 1.174338 1.195002 1.211130 1.217693 1.246973 1.277648 1.307696 1.335868 1.342221 1.370053 1.435975 1.480350 1.583240 1.743937 22.419615 22.429368 22.518650 22.549732 22.622578 22.637925 22.645960 22.654660 22.666470 22.685131 31.429167 31.496433 31.563795 41.483420</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.114732 22.047827 22.046487 22.049337 15.952724 15.953428 15.958613 15.961081 15.960369 15.956206 15.956322 15.955841 15.956664 15.955923 2.301850 2.375178 1.671681 2.051714 1.384727 1.533797 1.516792 1.385381 1.371084 1.740033 1.672020 1.660695 1.412010 1.538206 1.523852 1.167669 1.296555 1.349603 1.304041 1.200717 1.406319 1.534580 1.096374 1.085842 1.131270 1.131398 1.146029 1.040929 1.172332 1.173384 1.800466 1.272197 1.225780 1.351178 1.305696 1.318076 1.945134 1.531146 2.223958 1.794651 2.064916 2.097660 2.107698 2.166360 1.319917 1.228948 1.196321 1.405960 1.562418 1.598021 1.080412 1.167695 1.379820 1.193985 1.083805 1.277974 1.097674 1.055843 1.113122 1.325031 1.045307 1.406390 1.171263 1.238643 1.285217 1.117287 1.233248 1.356924 1.605951 1.296030 1.591789 1.722471 1.545054 1.328220 1.491319 1.699417 1.888358 1.526399 1.285191 1.503657 1.628600 1.618492 1.637615 1.698917 1.414932 1.741926 1.788801 2.100747 2.037538 2.143580 2.102392 2.183812 1.967193 2.621311 2.046974 2.149856 2.543370 2.177730 2.278790 2.294390 2.855005 1.950525 1.715680 2.066908 2.030810 1.960977 2.020225 2.038399 2.025407 2.288433 2.277270 2.610508 2.486891 2.477276 2.406241 2.503862 2.706444 2.831846 3.059558 2.954510 2.841556 2.888821 2.919685 2.907551 2.954090 2.794190 2.678615 2.794117 2.703097 2.696824 2.744126 2.686480 2.764848 2.784794 2.746951 2.693823 2.670443 2.855171 2.729703 2.735139 2.762262 2.704628 2.912315 3.246916 3.183857 3.131587 3.571430 3.415823 3.999619 5.315898 57.400818 57.412518 57.410311 57.411839 57.392078 57.394115 57.387518 57.385519 57.387082 57.389763 80.077671 80.059777 80.070335 105.844475</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.279398011131D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6104.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 11:19:00 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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.160779 -0.059073 -0.084439 -0.078713 0.009112 -0.053109 -0.147501 -0.783648 -0.787090 -0.832641 -0.783559 -0.802869 0.141598 -0.209971 0.248305 0.260324 0.273168 0.224377 0.225954 0.218244 0.246143 0.228517 0.228412 0.243097 0.251610 0.283093 0.243101 0.223068 0.220421 0.252821 0.232851 0.248983 0.280194</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="49">-10.00261 -9.95788 -9.93314 -9.93177 -9.88753 -9.88738 -9.88403 -9.88281 -9.87524 -1.06868 -0.90781 -0.84306 -0.78452 -0.71435 -0.70914 -0.65296 -0.61991 -0.61427 -0.61220 -0.58275 -0.54305 -0.53720 -0.49226 -0.46763 -0.45700 -0.44723 -0.41855 -0.41166 -0.40087 -0.39337 -0.38141 -0.36303 -0.35779 -0.35030 -0.34222 -0.33855 -0.33567 -0.32946 -0.32530 -0.30901 -0.30642 -0.30406 -0.29523 -0.29056 -0.28526 -0.26994 -0.25982 -0.23715 -0.16402</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.07038 -0.03462 0.04897 0.05103 0.07797 0.08193 0.09742 0.09947 0.10556 0.10716 0.11191 0.11517 0.12592 0.13151 0.14143 0.14818 0.15105 0.15680 0.15823 0.16563 0.16953 0.17286 0.17977 0.18373 0.18744 0.19488 0.20033 0.21288 0.21891 0.22688 0.23404 0.23494 0.23832 0.25496 0.26673 0.27855 0.28176 0.28500 0.29822 0.30595 0.30873 0.31808 0.32429 0.33525 0.33590 0.34692 0.35840 0.36559 0.37428 0.38457 0.39855 0.40428 0.41466 0.42827 0.42997 0.45279 0.45465 0.47385 0.48107 0.48790 0.50237 0.51490 0.52584 0.54310 0.54521 0.58236 0.58921 0.63312 0.65676 0.69150 0.72364 0.73249 0.77804 0.80177 0.81355 0.83484 0.85689 0.87539 0.90588 0.93967 0.94883 0.96568 0.98344 1.01246 1.02498 1.03940 1.06166 1.07090 1.08677 1.09799 1.10287 1.10760 1.12113 1.13519 1.15039 1.17151 1.17434 1.19500 1.21113 1.21769 1.24697 1.27765 1.30770 1.33587 1.34222 1.37005 1.43598 1.48035 1.58324 1.74394 22.41961 22.42937 22.51865 22.54973 22.62258 22.63792 22.64596 22.65466 22.66647 22.68513 31.42917 31.49643 31.56380 41.48342</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13248 0.85912 0.96414 0.90476 1.08035 1.19408 1.12499 0.27225 0.36605 0.33023 1.15937 0.83093 0.82013 0.78244 1.06950 0.91161 1.02777 0.25778 0.07535 0.20382 1.16013 0.82984 0.91550 0.84177 0.84732 1.01165 0.94844 0.13382 0.18746 0.24838 1.16018 0.82990 0.92411 0.81219 0.88937 1.06716 0.83900 0.19997 0.24220 0.13128 1.17441 0.81416 0.73303 0.54341 0.90486 0.83251 0.82884 0.08904 0.02711 0.05200 1.17440 0.81413 0.73404 0.54951 0.91323 0.77446 0.88468 0.14872 0.02181 0.06586 1.17433 0.81403 0.73083 0.60134 0.80795 0.93366 0.86406 0.02128 0.08169 0.02575 1.17425 0.81426 0.72391 0.70983 0.88441 0.92042 0.90287 0.17076 0.23002 0.21788 1.17425 0.81425 0.72448 0.70377 0.92721 0.86452 0.91730 0.23404 0.14104 0.20442 1.17426 0.81433 0.72526 0.68300 0.89645 0.90642 0.90244 0.16888 0.19605 0.21039 1.17426 0.81427 0.72535 0.69891 0.91627 0.90591 0.88246 0.22584 0.20637 0.15654 1.17425 0.81424 0.72594 0.71218 0.92450 0.92555 0.85886 0.21062 0.20395 0.14455 1.17461 0.81361 0.79909 0.35366 0.86052 0.83946 0.77331 0.03910 0.05129 0.13841 1.17452 0.81400 0.80405 0.40755 0.83151 0.79260 0.90531 0.14809 0.11024 0.15457 0.51646 0.29318 0.52192 0.24087 0.51309 0.27115 0.51028 0.26984 0.50841 0.26960 0.51380 0.26354 0.51275 0.23394 0.51048 0.28676 0.50860 0.27764 0.50948 0.28277 0.51079 0.27249 0.51171 0.26557 0.50940 0.25892 0.50996 0.27262 0.51272 0.28589 0.51042 0.26390 0.50865 0.27911 0.51204 0.23981 0.50423 0.21760</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.228450 -0.138687 -0.124312 -0.095365 0.000630 -0.080825 -0.054913 -0.748619 -0.705283 -0.677482 -0.706180 -0.694632 0.156939 -0.142440 0.190363 0.237215 0.215759 0.219877 0.221991 0.222662 0.253305 0.202764 0.213760 0.207753 0.216721 0.222718 0.231681 0.217423 0.201385 0.225681 0.212244 0.248146 0.278172</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">-4.78199823e-01 1.35875684e+00 -5.94466695e-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">-1.2155 3.4536 -1.5110</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9608</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.8777 -96.2050 -83.4995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3850 -3.2860 3.9873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9830 -7.3442 5.3612 7.3850 -3.2860 3.9873</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.7537 78.9810 -11.6795 -31.8796 37.0124 -23.3974 11.2234 12.7104 -9.5382 7.2175</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1629.5056 -1464.8984 -822.8660 315.9351 -102.5627 331.9994 -0.7989 -43.8921 -0.9556 -591.9541 -381.7496 -376.7827 15.9493 -9.0161 87.0389</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">-631.0302487</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.139E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.044E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4743263,-5.4602551,3.9859288,5.4905571,-2.4430554,2.9644823</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H19N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4781998 1.3587568 -0.5944667</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="1.97151181"
                        y3="-0.07576678"
                        z3="-0.56071033">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000083449 0.000036417 -0.000113654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007777 -0.000061907 -0.000043929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000031490 0.000006297 -0.000040341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006432 0.000012345 0.000088479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017284 -0.000061382 -0.000024632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000046361 0.000020148 -0.000018719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000050679 0.000020193 0.000024539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005918 0.000011150 0.000007430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013950 0.000015770 0.000010317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000049019 -0.000000144 0.000003286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009537 -0.000007173 -0.000004443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006897 0.000022686 -0.000007109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036246 -0.000095596 0.000090626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000075706 0.000093986 -0.000002749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002351 0.000013454 0.000015784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008622 -0.000011202 0.000013936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013332 0.000022643 -0.000003073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003404 -0.000014981 -0.000000673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003006 -0.000012629 -0.000006980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009264 -0.000012359 0.000000643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009842 -0.000000247 0.000023321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006831 -0.000016474 0.000005003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007637 -0.000010113 -0.000012181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006502 -0.000000686 -0.000010336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007457 0.000005431 0.000005276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005024 -0.000003349 -0.000002372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007766 0.000011189 -0.000021124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000010552 0.000011290 -0.000008984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000015657 0.000009679 -0.000001157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007880 0.000000567 0.000008789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000102 -0.000003477 0.000015285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003726 -0.000002795 0.000004468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009332 0.000001269 0.000005279</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.08209396"
                        y3="0.25394425"
                        z3="0.22605091"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.72842445"
                        y3="-1.95051732"
                        z3="0.71746004"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.84546889"
                        y3="-2.15142234"
                        z3="-0.19117702"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.31143774"
                        y3="-0.73769024"
                        z3="-0.88051077"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.30241766"
                        y3="1.70376201"
                        z3="-0.09212537"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.08508748"
                        y3="-0.00498353"
                        z3="1.13078368"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49653497"
                        y3="-0.33460458"
                        z3="-1.78886583"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.59074414"
                        y3="-2.151247"
                        z3="-0.30936931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.21243491"
                        y3="2.3513586"
                        z3="-0.99131041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5364896"
                        y3="2.53352288"
                        z3="1.19258282"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.31259641"
                        y3="-0.70211032"
                        z3="2.45530834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.24065725"
                        y3="-0.73329365"
                        z3="0.47825138"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93880445"
                        y3="-1.03840752"
                        z3="-0.90416375"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.40842584"
                        y3="-0.8072595"
                        z3="-1.53841774"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.25598732"
                        y3="1.73704864"
                        z3="-0.64598137"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.49600028"
                        y3="0.98676639"
                        z3="1.40349332"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.68631435"
                        y3="-1.15441426"
                        z3="-2.50455915"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.41543878"
                        y3="-0.18568505"
                        z3="-1.19175248"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.3025247"
                        y3="0.5771832"
                        z3="-2.38053106"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.73595626"
                        y3="-2.56126292"
                        z3="0.25155661"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.80273983"
                        y3="-2.84950281"
                        z3="-1.1402497"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.47187575"
                        y3="-2.1185079"
                        z3="0.35698857"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.49510294"
                        y3="3.38888191"
                        z3="-1.25161509"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.76803717"
                        y3="2.38461223"
                        z3="-0.48227319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.07985615"
                        y3="1.78468344"
                        z3="-1.93077143"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.30870014"
                        y3="2.05647427"
                        z3="1.82105458"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.87982062"
                        y3="3.54901673"
                        z3="0.92231438"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.61962679"
                        y3="2.65591711"
                        z3="1.80016107"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.09784297"
                        y3="-0.10019621"
                        z3="2.94182334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.55605669"
                        y3="-0.78562372"
                        z3="3.13366201"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.70792294"
                        y3="-1.71338721"
                        z3="2.28035694"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.64573628"
                        y3="-0.7967888"
                        z3="-1.69106399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" 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 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12649999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H19N3O/c1-7(2)13(8(3)4)9(5)10-12-11-6-14-10/h6-9H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,14,5,6,7,13,4,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.3,11.2,12.2/rA:33ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s5;s6;s6;s7;s1s3s7;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036127</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H19N3O)]</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="1.97151"
                        y3="-0.07577"
                        z3="-0.56071"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.08209"
                        y3="0.25394"
                        z3="0.22605"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.72842"
                        y3="-1.95052"
                        z3="0.71746"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.84547"
                        y3="-2.15142"
                        z3="-0.19118"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.31144"
                        y3="-0.73769"
                        z3="-0.88051"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.30242"
                        y3="1.70376"
                        z3="-0.09213"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.08509"
                        y3="-0.00498"
                        z3="1.13078"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49654"
                        y3="-0.33461"
                        z3="-1.78887"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.59074"
                        y3="-2.15125"
                        z3="-0.30937"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.21244"
                        y3="2.35136"
                        z3="-0.99131"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.53649"
                        y3="2.53352"
                        z3="1.19258"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3126"
                        y3="-0.70211"
                        z3="2.45531"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.24066"
                        y3="-0.73329"
                        z3="0.47825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9388"
                        y3="-1.03841"
                        z3="-0.90416"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.40843"
                        y3="-0.80726"
                        z3="-1.53842"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.25599"
                        y3="1.73705"
                        z3="-0.64598"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4960"
                        y3="0.98677"
                        z3="1.40349"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.68631"
                        y3="-1.15441"
                        z3="-2.50456"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.41544"
                        y3="-0.18569"
                        z3="-1.19175"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.30253"
                        y3="0.57718"
                        z3="-2.38053"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.73596"
                        y3="-2.56126"
                        z3="0.25156"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.80274"
                        y3="-2.8495"
                        z3="-1.14025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.47188"
                        y3="-2.11851"
                        z3="0.35699"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.4951"
                        y3="3.38888"
                        z3="-1.25162"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.76804"
                        y3="2.38461"
                        z3="-0.48227"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.07986"
                        y3="1.78468"
                        z3="-1.93077"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3087"
                        y3="2.05647"
                        z3="1.82106"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.87982"
                        y3="3.54902"
                        z3="0.92231"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.61963"
                        y3="2.65592"
                        z3="1.80016"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.09784"
                        y3="-0.1002"
                        z3="2.94182"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.55606"
                        y3="-0.78562"
                        z3="3.13366"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.70792"
                        y3="-1.71339"
                        z3="2.28036"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.64574"
                        y3="-0.79679"
                        z3="-1.69106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" 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 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C 10 H 19 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12649999999996</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/C10H19N3O/c1-7(2)13(8(3)4)9(5)10-12-11-6-14-10/h6-9H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,14,5,6,7,13,4,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.3,11.2,12.2/rA:33ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s5;s6;s6;s7;s1s3s7;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/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-16157.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=000036127-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000273 0.000081 0.062502 0.020490</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">-1.314618e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">985.3161219712</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.971512"
                                 y3="-0.075767"
                                 z3="-0.56071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.082094"
                                 y3="0.253944"
                                 z3="0.226051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.728424"
                                 y3="-1.950517"
                                 z3="0.71746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.845469"
                                 y3="-2.151422"
                                 z3="-0.191177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.311438"
                                 y3="-0.73769"
                                 z3="-0.880511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.302418"
                                 y3="1.703762"
                                 z3="-0.092125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.085087"
                                 y3="-0.004984"
                                 z3="1.130784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.496535"
                                 y3="-0.334605"
                                 z3="-1.788866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.590744"
                                 y3="-2.151247"
                                 z3="-0.309369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.212435"
                                 y3="2.351359"
                                 z3="-0.99131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.53649"
                                 y3="2.533523"
                                 z3="1.192583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.312596"
                                 y3="-0.70211"
                                 z3="2.455308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.240657"
                                 y3="-0.733294"
                                 z3="0.478251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.938804"
                                 y3="-1.038408"
                                 z3="-0.904164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.408426"
                                 y3="-0.80726"
                                 z3="-1.538418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.255987"
                                 y3="1.737049"
                                 z3="-0.645981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.4960"
                                 y3="0.986766"
                                 z3="1.403493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.686314"
                                 y3="-1.154414"
                                 z3="-2.504559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.415439"
                                 y3="-0.185685"
                                 z3="-1.191752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.302525"
                                 y3="0.577183"
                                 z3="-2.380531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.735956"
                                 y3="-2.561263"
                                 z3="0.251557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.80274"
                                 y3="-2.849503"
                                 z3="-1.14025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.471876"
                                 y3="-2.118508"
                                 z3="0.356989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.495103"
                                 y3="3.388882"
                                 z3="-1.251615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.768037"
                                 y3="2.384612"
                                 z3="-0.482273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.079856"
                                 y3="1.784683"
                                 z3="-1.930771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3087"
                                 y3="2.056474"
                                 z3="1.821055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.879821"
                                 y3="3.549017"
                                 z3="0.922314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.619627"
                                 y3="2.655917"
                                 z3="1.800161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.097843"
                                 y3="-0.100196"
                                 z3="2.941823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.556057"
                                 y3="-0.785624"
                                 z3="3.133662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.707923"
                                 y3="-1.713387"
                                 z3="2.280357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.645736"
                                 y3="-0.796789"
                                 z3="-1.691064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" 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 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12649999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N3O/c1-7(2)13(8(3)4)9(5)10-12-11-6-14-10/h6-9H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,14,5,6,7,13,4,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.3,11.2,12.2/rA:33ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s5;s6;s6;s7;s1s3s7;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.170522 0.000000 2.281994 3.605571 0.000000 2.282257 4.624458 1.453882 0.000000 3.364250 1.503468 3.642145 4.444513 0.000000 3.755651 1.500584 4.816138 5.663676 2.565604 0.000000 2.534711 1.499299 2.580018 3.738246 2.555865 2.518033 0.000000 4.640992 2.531190 5.171375 5.864336 1.546623 2.908571 3.911237 0.000000 4.130431 2.516017 3.480165 4.437787 1.549954 3.871876 3.080405 2.511883 0.000000 3.293324 2.576320 5.019259 5.501457 3.280596 1.554342 3.184989 3.614915 4.757966 0.000000 4.710468 2.517368 5.567048 6.562398 3.879330 1.547181 3.012864 4.246985 4.919946 2.560409 0.000000 3.834817 2.544750 2.957093 4.367810 3.482333 3.641069 1.548709 4.787240 3.372996 4.605744 3.682623 0.000000 1.430360 2.536418 1.332955 2.243801 2.891270 3.568165 1.513795 4.389234 3.263092 3.712973 4.346827 2.514423 0.000000 1.407229 4.372091 2.219601 1.325089 4.260933 5.115356 3.654132 5.551662 4.702021 4.629084 6.097811 4.687297 2.210853 0.000000 2.674902 2.166410 3.310914 3.769571 1.119425 3.032526 2.830520 2.155534 2.171345 3.211637 4.460014 3.996259 2.606127 3.414624 0.000000 4.600578 2.082802 5.597557 6.430545 2.659231 1.103249 3.416460 2.378193 3.959129 2.161651 2.128935 4.398211 4.426399 5.895394 3.268552 0.000000 2.676603 2.100899 3.258396 4.232163 3.384857 2.446480 1.107605 4.570825 4.139507 2.845887 2.562802 2.147660 2.090262 3.923506 3.562493 3.512364 0.000000 5.161141 3.466010 5.523142 6.078354 2.168288 3.988004 4.713552 1.104681 2.648171 4.549774 5.347133 5.517191 4.949303 5.849502 2.498543 3.464109 5.475824 0.000000 5.424900 2.765491 5.763597 6.638090 2.197362 3.040402 4.204820 1.105942 2.823393 4.090966 4.075487 4.816158 4.976747 6.417651 3.090091 2.310649 4.838315 1.787043 0.000000 4.691000 2.896240 5.677620 6.224179 2.227376 2.739744 4.285900 1.104113 3.498668 3.073453 4.145023 5.383470 4.737523 5.679905 2.492679 2.087132 4.724229 1.777950 1.798260 0.000000 3.764021 2.836521 2.581326 3.631885 2.222201 4.316183 2.825193 3.495850 1.101551 5.094374 5.242445 2.914138 2.701825 4.142299 2.527412 4.646671 3.928509 3.657772 3.860847 4.385415 0.000000 4.719582 3.466626 4.090034 4.795196 2.183712 4.699054 4.100338 2.688265 1.105833 5.440608 5.872816 4.445207 4.044768 5.081146 2.504677 4.635320 5.145075 2.348482 3.114382 3.678350 1.777143 0.000000 4.975807 2.752665 4.219085 5.345627 2.187391 4.022323 3.406435 2.790629 1.105214 5.186781 4.818149 3.327404 3.964394 5.659733 3.093504 3.989721 4.421107 3.027196 2.650418 3.845705 1.794594 1.795500 0.000000 4.308751 3.515095 6.109870 6.555831 4.222880 2.199046 4.186976 4.261305 5.725494 1.106397 2.791098 5.523658 4.795585 5.613674 4.206825 2.489188 3.715110 5.197385 4.616219 3.528013 6.141804 6.374932 6.068491 0.000000 2.740067 2.909373 4.599461 4.997606 3.772477 2.214172 2.962861 4.445082 5.115443 1.105237 2.852746 4.396021 3.296561 4.075204 3.561959 3.096911 2.363068 5.342929 4.960974 4.037144 5.221320 5.868372 5.610658 1.787727 0.000000 3.089733 2.828343 4.922878 5.203522 2.997033 2.209485 3.550103 3.217430 4.516998 1.105118 3.526738 5.047375 3.726573 4.258647 2.641982 2.527548 3.476435 3.970031 3.943934 2.569163 4.907165 5.006889 5.117666 1.790848 1.782410 0.000000 5.342235 2.701428 5.794158 6.951325 4.012523 2.190266 3.233620 4.334059 4.770648 3.520040 1.104020 3.463595 4.709975 6.673935 4.806045 2.488188 3.030672 5.400308 3.915246 4.454398 5.124485 5.752733 4.427255 3.808641 3.857370 4.372392 0.000000 5.492830 3.461020 6.580750 7.487538 4.684986 2.183448 4.066355 4.776333 5.838974 2.806513 1.105509 4.783131 5.317214 6.899249 5.215108 2.425753 3.527207 5.875045 4.558004 4.463100 6.252509 6.723182 5.726339 2.582451 3.215565 3.806947 1.794257 0.000000 4.444076 2.908809 5.282501 6.251626 4.379632 2.225657 2.832857 5.034592 5.338727 2.837406 1.106693 3.435088 4.085934 5.798607 4.815009 3.083116 2.046469 6.109045 4.984256 4.963010 5.443406 6.352592 5.320593 3.141032 2.684906 3.869141 1.792411 1.776607 0.000000 4.657174 2.738810 4.044659 5.438100 3.881013 3.535669 2.165237 4.938695 3.875566 4.718432 3.191979 1.102547 3.455225 5.653882 4.587788 4.193937 2.467444 5.770415 4.739726 5.498868 3.664061 4.971809 3.555688 5.488341 4.623874 5.322710 2.715423 4.243426 3.021298 0.000000 4.019427 3.495489 2.927363 4.261615 4.427575 4.478468 2.200621 5.809735 4.281138 5.238954 4.377588 1.105304 2.742740 4.695255 4.770642 5.343891 2.477591 6.514485 5.902704 6.358857 3.623358 5.299985 4.319128 6.145087 4.813556 5.714836 4.243500 5.441753 3.873585 1.800555 0.000000 4.234718 2.868897 2.904249 4.350511 3.362633 4.202262 2.206586 4.653896 2.770880 5.241324 4.461616 1.099806 2.829334 4.888291 3.936217 4.781785 3.083691 5.207869 4.660478 5.432618 2.199025 3.766953 2.641022 6.209128 5.157924 5.510405 4.121322 5.559723 4.396499 1.786606 1.785082 0.000000 2.144901 5.208814 3.287577 2.173734 5.023352 5.770060 4.611724 6.160412 5.582505 5.028516 6.801607 5.733215 3.239501 1.085055 4.057048 6.507140 4.762162 6.394101 7.105136 6.143694 5.107482 5.848326 6.585335 5.904194 4.456864 4.538887 7.478730 7.499837 6.504087 6.667115 5.729243 5.963781 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H19N3O</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="-1.570482"
                                 y3="-1.044489"
                                 z3="-0.920141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.073454"
                                 y3="0.219481"
                                 z3="0.289896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.505559"
                                 y3="0.22883"
                                 z3="0.72661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.507569"
                                 y3="-0.009485"
                                 z3="-0.299527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.696164"
                                 y3="1.412823"
                                 z3="-0.543172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.112723"
                                 y3="-0.708421"
                                 z3="-0.26748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.039828"
                                 y3="-0.472592"
                                 z3="1.017587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.908995"
                                 y3="2.003104"
                                 z3="-1.29991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.07656"
                                 y3="2.529124"
                                 z3="0.335645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.632741"
                                 y3="-1.598191"
                                 z3="-1.448117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.765108"
                                 y3="-1.559289"
                                 z3="0.847951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.156571"
                                 y3="-0.045883"
                                 z3="2.501767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.389122"
                                 y3="-0.386273"
                                 z3="0.336756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.912189"
                                 y3="-0.748517"
                                 z3="-1.224306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.060651"
                                 y3="1.127589"
                                 z3="-1.317113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.913403"
                                 y3="-0.051563"
                                 z3="-0.647755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.207758"
                                 y3="-1.552167"
                                 z3="1.014886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.593204"
                                 y3="2.938065"
                                 z3="-1.796341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.72666"
                                 y3="2.250984"
                                 z3="-0.597709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.301981"
                                 y3="1.333196"
                                 z3="-2.08467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.86667"
                                 y3="2.221223"
                                 z3="0.814109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.14729"
                                 y3="3.411389"
                                 z3="-0.292342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.79382"
                                 y3="2.82863"
                                 z3="1.121351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.478043"
                                 y3="-2.183082"
                                 z3="-1.85736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.850484"
                                 y3="-2.310716"
                                 z3="-1.128849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.210478"
                                 y3="-0.985558"
                                 z3="-2.265222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.094566"
                                 y3="-0.912408"
                                 z3="1.679734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.646597"
                                 y3="-2.09005"
                                 z3="0.4437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.084786"
                                 y3="-2.331228"
                                 z3="1.255433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.82255"
                                 y3="-0.199505"
                                 z3="2.984814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.920822"
                                 y3="-0.647735"
                                 z3="3.026544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.430227"
                                 y3="1.014785"
                                 z3="2.600092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.324583"
                                 y3="-1.133035"
                                 z3="-2.151355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" 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 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 19 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12649999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19N3O/c1-7(2)13(8(3)4)9(5)10-12-11-6-14-10/h6-9H,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,14,5,6,7,13,4,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.3,11.2,12.2/rA:33ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s5;s6;s6;s7;s1s3s7;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9009986 0.5116241 0.4795574</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= 7503 NPrTT= 37479 LenC2= 7175 LenP2D= 24185.</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= 178 RedAO= T EigKep= 2.24D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-630.727077057173</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.784590999810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057513942637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.810006152668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025415152858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.105581128061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.704425024606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.998852611895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.893271483833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.004793823731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005941211836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.027781885288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022988061557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.029966403611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002184518323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030042536460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076132849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030072682550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030146090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030073953669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001271119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030209765343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135811675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030210102702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030210166092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030210303278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030210308767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030210310465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030210310574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030210310582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.030210310577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-631.030210311</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.279398106152e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.439125063817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194838920920e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129890030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116104 IEndB=      116104 NGot=   939524096 MDV=   812501647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501647 LenY=   812469522</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523584 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=129783544.</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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 6.70D-15 1.00D-09 XBig12= 1.95D+02 5.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 6.70D-15 1.00D-09 XBig12= 8.49D+01 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 6.70D-15 1.00D-09 XBig12= 2.40D-01 7.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 6.70D-15 1.00D-09 XBig12= 1.34D-04 1.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.70D-15 1.00D-09 XBig12= 1.50D-08 2.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.70D-15 1.00D-09 XBig12= 9.12D-13 9.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.70D-15 1.00D-09 XBig12= 3.57D-16 1.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 447 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 130.30 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">148.332 -4.595 118.855 3.568 4.311 123.727</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">250.048 -17.456 195.865 0.546 20.213 214.816</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">PT2033.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 05:56:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.85920 -14.04533 -14.04021 -13.99272 -10.00505 -10.00262 -9.95788 -9.93314 -9.93177 -9.88754 -9.88738 -9.88403 -9.88280 -9.87523 -1.06869 -0.90782 -0.84307 -0.78452 -0.71434 -0.70914 -0.65296 -0.61991 -0.61427 -0.61220 -0.58276 -0.54305 -0.53720 -0.49226 -0.46763 -0.45700 -0.44723 -0.41855 -0.41166 -0.40087 -0.39337 -0.38141 -0.36303 -0.35779 -0.35030 -0.34222 -0.33854 -0.33567 -0.32946 -0.32530 -0.30902 -0.30642 -0.30406 -0.29523 -0.29056 -0.28526 -0.26995 -0.25982 -0.23716 -0.16403</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.07038 -0.03462 0.04895 0.05101 0.07797 0.08192 0.09741 0.09946 0.10556 0.10715 0.11189 0.11517 0.12591 0.13150 0.14142 0.14817 0.15105 0.15679 0.15822 0.16562 0.16954 0.17286 0.17976 0.18373 0.18742 0.19488 0.20032 0.21288 0.21890 0.22688 0.23403 0.23493 0.23831 0.25495 0.26672 0.27854 0.28174 0.28497 0.29819 0.30595 0.30873 0.31808 0.32429 0.33525 0.33590 0.34689 0.35840 0.36558 0.37425 0.38457 0.39855 0.40426 0.41464 0.42825 0.42995 0.45274 0.45465 0.47382 0.48105 0.48789 0.50235 0.51486 0.52583 0.54305 0.54515 0.58232 0.58923 0.63309 0.65675 0.69153 0.72363 0.73249 0.77803 0.80176 0.81357 0.83487 0.85690 0.87540 0.90587 0.93964 0.94886 0.96567 0.98344 1.01248 1.02497 1.03939 1.06167 1.07090 1.08676 1.09799 1.10287 1.10760 1.12114 1.13519 1.15039 1.17151 1.17434 1.19499 1.21113 1.21770 1.24698 1.27765 1.30771 1.33587 1.34221 1.37007 1.43598 1.48034 1.58323 1.74392 22.41960 22.42937 22.51865 22.54973 22.62258 22.63793 22.64596 22.65466 22.66647 22.68513 31.42915 31.49643 31.56379 41.48341</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.228414 -0.138480 -0.124367 -0.095345 0.000664 -0.081114 -0.055107 -0.748656 -0.705251 -0.677229 -0.706119 -0.694659 0.156997 -0.142435 0.190346 0.237334 0.215775 0.219876 0.222004 0.222664 0.253277 0.202778 0.213763 0.207683 0.216686 0.222664 0.231664 0.217405 0.201360 0.225697 0.212250 0.248165 0.278124</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.228414 -0.138480 -0.124367 -0.095345 0.191010 0.156220 0.160668 -0.084111 -0.035433 -0.030196 -0.055690 -0.008547 0.156997 0.135689</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">1.19911634e+00 -6.39208543e-01 -7.62402298e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.48332275e+02 -4.59517877e+00 1.18854721e+02 3.56824120e+00 4.31073611e+00 1.23727171e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-16.5374 -11.5348 -0.0003 0.0004 0.0005 7.9610 38.6896 49.1950 79.8247</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">38.5611 48.9698 79.8049 92.5990 99.0812 155.7575 172.0041 193.2876 206.4806 215.4473 236.9982 244.5876 256.9291 281.5785 287.5470 321.4481 335.5570 408.3416 416.3190 437.0693 474.9266 509.5549 546.5348 614.6965 629.1288 686.4792 736.6813 792.8329 838.4046 846.0095 871.1304 878.2331 905.8700 906.6964 921.4833 936.9979 949.2795 951.2994 970.0625 993.5905 1034.1603 1077.3371 1084.5265 1117.5092 1129.7471 1140.1810 1150.9116 1171.0552 1185.3821 1197.2988 1199.5845 1291.7635 1314.1848 1318.2891 1335.5521 1340.4428 1362.0484 1375.8461 1380.3655 1388.3420 1393.6161 1396.7705 1410.7703 1455.5220 1459.1517 1464.4062 1466.2876 1470.6205 1478.5716 1479.1312 1482.1652 1486.2259 1486.7221 1507.0942 2855.1337 2975.0267 2978.0326 2980.1727 2984.9144 2995.6696 3002.4410 3035.2498 3064.7926 3072.5683 3074.0060 3078.6251 3082.5189 3083.9141 3088.9640 3098.1915 3103.6353 3131.1448 3280.2663</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a3"
                        x3="1.728424"
                        y3="-1.950517"
                        z3="0.71746"/>
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                        x3="2.845469"
                        y3="-2.151422"
                        z3="-0.191177"/>
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                        id="a5"
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                        y3="-0.73769"
                        z3="-0.880511"/>
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                        id="a6"
                        x3="-1.302418"
                        y3="1.703762"
                        z3="-0.092125"/>
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                        id="a7"
                        x3="0.085087"
                        y3="-0.004984"
                        z3="1.130784"/>
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                        id="a8"
                        x3="-2.496535"
                        y3="-0.334605"
                        z3="-1.788866"/>
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                        y3="-2.151247"
                        z3="-0.309369"/>
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                        x3="-0.212435"
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                        z3="1.192583"/>
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                        z3="2.455308"/>
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                        id="a13"
                        x3="1.240657"
                        y3="-0.733294"
                        z3="0.478251"/>
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                        id="a14"
                        x3="2.938804"
                        y3="-1.038408"
                        z3="-0.904164"/>
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                        id="a15"
                        x3="-0.408426"
                        y3="-0.80726"
                        z3="-1.538418"/>
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                        id="a16"
                        x3="-2.255987"
                        y3="1.737049"
                        z3="-0.645981"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4960"
                        y3="0.986766"
                        z3="1.403493"/>
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                        id="a18"
                        x3="-2.686314"
                        y3="-1.154414"
                        z3="-2.504559"/>
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                        id="a19"
                        x3="-3.415439"
                        y3="-0.185685"
                        z3="-1.191752"/>
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                        id="a20"
                        x3="-2.302525"
                        y3="0.577183"
                        z3="-2.380531"/>
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                        id="a21"
                        x3="-0.735956"
                        y3="-2.561263"
                        z3="0.251557"/>
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                        id="a22"
                        x3="-1.80274"
                        y3="-2.849503"
                        z3="-1.14025"/>
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                        id="a23"
                        x3="-2.471876"
                        y3="-2.118508"
                        z3="0.356989"/>
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                        id="a24"
                        x3="-0.495103"
                        y3="3.388882"
                        z3="-1.251615"/>
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                        id="a25"
                        x3="0.768037"
                        y3="2.384612"
                        z3="-0.482273"/>
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                        id="a26"
                        x3="-0.079856"
                        y3="1.784683"
                        z3="-1.930771"/>
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                        id="a27"
                        x3="-2.3087"
                        y3="2.056474"
                        z3="1.821055"/>
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                        id="a28"
                        x3="-1.879821"
                        y3="3.549017"
                        z3="0.922314"/>
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                        id="a29"
                        x3="-0.619627"
                        y3="2.655917"
                        z3="1.800161"/>
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                        id="a30"
                        x3="-1.097843"
                        y3="-0.100196"
                        z3="2.941823"/>
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                        id="a31"
                        x3="0.556057"
                        y3="-0.785624"
                        z3="3.133662"/>
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                        id="a32"
                        x3="-0.707923"
                        y3="-1.713387"
                        z3="2.280357"/>
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                        id="a33"
                        x3="3.645736"
                        y3="-0.796789"
                        z3="-1.691064"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" 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 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12649999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H19N3O/c1-7(2)13(8(3)4)9(5)10-12-11-6-14-10/h6-9H,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,14,5,6,7,13,4,3,2,1/E:(1,2,3,4)(7,8)/CRV:6.3,10.3,11.2,12.2/rA:33ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s5;s6;s6;s7;s1s3s7;s1s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
