<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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">#popt=(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="N"
                        id="a1"
                        x3="-0.5700"
                        y3="0.8361"
                        z3="-0.1139"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.5195"
                        y3="-0.5948"
                        z3="0.1216"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8288"
                        y3="0.2716"
                        z3="0.3386"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0331"
                        y3="1.1079"
                        z3="-0.0769"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.1331"
                        y3="-1.0781"
                        z3="-0.3004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.2099"
                        y3="0.1490"
                        z3="0.0834"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.6296"
                        y3="-1.2607"
                        z3="-0.0615"/>
                  <atom elementType="C" id="a8" x3="0.5524" y3="0.0012" z3="0.2974"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8683"
                        y3="0.5937"
                        z3="-0.2068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0588"
                        y3="-0.2766"
                        z3="0.2091"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.4055"
                        y3="0.2507"
                        z3="-0.2906"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.8299"
                        y3="0.1752"
                        z3="1.4333"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.9543"
                        y3="1.4180"
                        z3="-1.1268"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.1504"
                        y3="2.0106"
                        z3="0.5309"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.5656"
                        y3="-1.9054"
                        z3="0.1368"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.9341"
                        y3="-1.0613"
                        z3="-1.3797"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.9895"
                        y3="0.3472"
                        z3="-0.6590"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.6630"
                        y3="0.2630"
                        z3="1.0750"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.8038"
                        y3="-1.8292"
                        z3="0.8593"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0996"
                        y3="-1.8121"
                        z3="-0.8821"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.4577"
                        y3="1.7765"
                        z3="0.2635"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5847"
                        y3="-0.0810"
                        z3="1.3908"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4646"
                        y3="-1.0095"
                        z3="-0.1149"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.0022"
                        y3="1.6064"
                        z3="0.1934"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.8443"
                        y3="0.6781"
                        z3="-1.3005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0826"
                        y3="-0.3498"
                        z3="1.3041"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9084"
                        y3="-1.2951"
                        z3="-0.1717"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3975"
                        y3="0.3150"
                        z3="-1.3841"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.5725"
                        y3="1.2642"
                        z3="0.0899"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.3720"
                        y3="-1.5432"
                        z3="-0.2221"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.5337"
                        y3="-0.6669"
                        z3="1.1384"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 20 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1097</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/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,9,4,5,11,8,3,2,1/E:(1,2)(5,6)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/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-26963.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=000056133.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000056133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">3 8 21 11 30 31 4 5 12 6 13 14 7 15 16 7 17 18 19 20 9 22 23 10 24 25 11 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4519 1.4581 1.0195 1.458 1.0195 1.0195 1.5239 1.524 1.0989 1.5264 1.0976 1.0946 1.5264 1.0944 1.0976 1.5313 1.0946 1.0962 1.0961 1.0947 1.5287 1.097 1.0951 1.5322 1.0971 1.0972 1.5301 1.0977 1.0977 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">3 3 8 11 11 30 1 1 1 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 19 1 1 1 9 9 22 8 8 8 10 10 24 9 9 9 11 11 26 2 2 2 10 10 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 21 21 30 31 31 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">110.9074 109.8017 109.8134 109.4881 109.4896 105.8117 112.7566 112.7538 110.2083 102.351 108.5992 109.8637 103.643 111.0461 112.6981 109.4685 112.1571 107.8099 103.6552 113.4815 111.2559 110.8208 109.48 108.0826 106.034 111.3522 110.3856 111.8635 109.7536 107.4759 106.0341 110.4471 111.338 109.7397 111.8346 107.4728 110.3441 110.2881 111.1343 109.4177 107.6113 107.9676 111.0481 110.0302 109.862 109.2965 109.3449 107.174 113.5437 108.9954 109.0501 109.2484 109.0891 106.6873 112.3518 108.7742 108.7756 109.8646 109.8519 107.0714</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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">8 8 8 21 21 21 3 3 3 21 21 21 30 30 30 31 31 31 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 5 12 4 5 12 9 22 23 9 22 23 10 28 29 10 28 29 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 7 17 18 7 17 18 7 17 18 6 19 20 6 19 20 6 19 20 5 19 20 5 19 20 5 19 20 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 2 28 29 2 28 29 2 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-179.6379 -64.3312 58.831 58.8152 174.1219 -62.7159 178.9881 -60.0082 59.6944 -59.4719 61.5318 -178.7656 57.7936 -64.0649 179.6368 -57.7913 -179.6498 64.0519 162.3899 44.9463 -76.13 40.9765 -76.4671 162.4566 -75.1714 167.385 46.3087 -162.3652 77.3464 -44.8015 -40.9499 -161.2383 76.6138 74.281 -46.0074 -168.1553 -25.356 -147.2518 93.4566 93.183 -28.7127 -148.0043 -147.1982 90.906 -28.3856 25.2797 -93.5492 147.1319 147.358 28.5291 -90.7898 -93.5148 147.6564 28.3374 0.0469 119.3414 -121.4871 121.6151 -119.0904 0.0811 -119.182 0.1126 119.284 -179.6356 59.2216 -58.5443 58.8431 -62.2997 179.9343 -58.226 -179.3688 62.8653 178.8683 -59.106 57.0073 -59.5587 62.467 178.5803 57.4735 179.4992 -64.3875 179.8914 -58.8728 58.6629 58.0064 179.2421 -63.2222 -58.2693 62.9665 -179.4978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 5671 NPrTT= 27786 LenC2= 5175 LenP2D= 17315.</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= 150 RedAO= T EigKep= 1.23D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 24 out of a maximum of 186</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="87">0.00014 0.00245 0.00270 0.00323 0.00367 0.00507 0.00635 0.00911 0.01791 0.02087 0.02264 0.02599 0.03486 0.03488 0.03847 0.04100 0.04287 0.04475 0.04632 0.04675 0.04812 0.04961 0.05020 0.05163 0.05293 0.05390 0.05584 0.05788 0.05844 0.06260 0.06808 0.07171 0.07220 0.08162 0.08362 0.08540 0.08954 0.09057 0.09513 0.10013 0.11186 0.11950 0.12245 0.12287 0.12850 0.13196 0.13328 0.15529 0.15998 0.19085 0.20529 0.21338 0.21756 0.21986 0.22368 0.25534 0.27091 0.27449 0.28214 0.28676 0.29251 0.29646 0.30024 0.32625 0.33320 0.33861 0.33930 0.33935 0.33959 0.33971 0.34002 0.34057 0.34122 0.34190 0.34197 0.34220 0.34232 0.34282 0.34299 0.34724 0.35046 0.36242 0.37688 0.40375 0.44358 0.44423 0.44918</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.99319636D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00182833 0.00000221 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001088 0.00001076 0.00001076</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">2.79638 2.79812 1.94869 2.79153 1.93745 1.93754 2.93361 2.92928 2.12134 2.95467 2.09185 2.08963 2.92768 2.08811 2.09280 2.95835 2.08801 2.08800 2.09178 2.08720 2.91188 2.11999 2.09267 2.92051 2.10117 2.09338 2.93547 2.09874 2.09860 2.09309 2.09359 2.01382 1.93383 1.92837 1.98763 1.98831 1.94446 1.94663 1.98508 1.94781 1.79696 1.89972 1.87989 1.84956 1.87904 1.96054 1.93161 1.96187 1.88014 1.80370 1.98131 1.88453 1.96548 1.94022 1.88714 1.84731 1.92795 1.95076 1.93598 1.93871 1.86451 1.83129 1.91670 1.96148 1.92164 1.96386 1.86937 1.93896 1.96434 1.88893 1.90585 1.90468 1.85855 1.97324 1.90780 1.89362 1.90539 1.92224 1.85796 1.97175 1.91664 1.91233 1.90086 1.90056 1.85817 2.02262 1.88492 1.88446 1.90553 1.90576 1.85316 3.01594 -1.24434 0.88686 0.80831 2.83122 -1.32078 -3.10695 -0.96361 1.08548 -0.89655 1.24680 -2.98730 1.13103 -1.01211 -3.00907 -1.12537 3.01467 1.01771 2.68532 0.61784 -1.44925 0.55019 -1.51728 2.69881 -1.44126 2.77445 0.70735 -2.83277 1.31601 -0.77597 -0.72373 -2.85813 1.33308 1.28210 -0.85231 -2.94429 -0.16919 -2.26604 1.94368 1.86309 -0.23375 -2.30722 -2.31696 1.86937 -0.20409 0.62149 -1.44330 2.76091 2.76644 0.70165 -1.37733 -1.39598 2.82242 0.74344 -0.27834 1.78311 -2.41621 1.81326 -2.40848 -0.32461 -2.39899 -0.33754 1.74632 -3.13430 1.02265 -0.99671 0.97217 -1.15407 3.10976 -1.05295 3.10400 1.08464 -3.13984 -1.01407 1.02105 -1.01225 1.11352 -3.13454 1.02181 -3.13561 -1.10049 -3.13371 -1.00145 1.01764 1.01485 -3.13608 -1.11698 -1.00479 1.12747 -3.13662</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">-0.00002 0.00004 -0.00001 0.00009 0.00002 0.00001 -0.00008 0.00003 -0.00001 -0.00027 0.00001 0.00000 0.00008 -0.00001 0.00001 0.00016 0.00003 0.00002 -0.00003 0.00000 -0.00007 -0.00002 0.00003 0.00001 0.00002 0.00003 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00004 -0.00006 -0.00008 0.00001 0.00005 -0.00015 0.00000 0.00009 -0.00006 0.00007 0.00009 0.00006 -0.00011 -0.00002 0.00004 -0.00007 0.00049 -0.00024 0.00001 -0.00017 0.00000 -0.00007 0.00008 0.00014 0.00000 0.00010 -0.00013 -0.00018 0.00019 0.00045 -0.00037 0.00016 -0.00036 -0.00005 -0.00011 -0.00009 0.00010 0.00008 0.00001 0.00001 0.00011 0.00002 -0.00011 -0.00009 -0.00002 0.00009 -0.00009 0.00004 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00005 0.00000 0.00126 0.00132 0.00130 0.00123 0.00128 0.00127 0.00165 0.00161 0.00163 0.00174 0.00169 0.00172 0.00013 0.00015 0.00018 0.00024 0.00027 0.00030 0.00003 -0.00003 0.00008 0.00013 0.00007 0.00018 0.00003 -0.00003 0.00008 0.00121 0.00122 0.00145 0.00125 0.00126 0.00149 0.00125 0.00127 0.00150 -0.00147 -0.00171 -0.00158 -0.00135 -0.00159 -0.00146 -0.00142 -0.00166 -0.00153 -0.00215 -0.00267 -0.00267 -0.00222 -0.00274 -0.00274 -0.00243 -0.00295 -0.00296 0.00223 0.00295 0.00277 0.00250 0.00322 0.00304 0.00225 0.00297 0.00279 0.00171 0.00174 0.00168 0.00184 0.00187 0.00181 0.00178 0.00180 0.00175 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00007 0.00006 0.00008 -0.00090 -0.00096 -0.00093 -0.00090 -0.00096 -0.00093 -0.00092 -0.00098 -0.00095</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">0.00004 0.00003 0.00000 0.00004 0.00000 0.00001 0.00004 0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00008 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00004 -0.00007 -0.00004 -0.00005 -0.00005 -0.00002 -0.00007 -0.00007 0.00003 0.00011 0.00003 0.00000 -0.00012 -0.00001 0.00014 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00001 0.00000 -0.00003 0.00009 -0.00014 0.00004 0.00004 0.00004 -0.00015 0.00016 -0.00013 0.00009 -0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00007 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00005 0.00001 0.00005 -0.00001 0.00001 0.00002 0.00000 -0.00006 0.00013 0.00011 0.00005 0.00065 0.00072 0.00068 0.00060 0.00067 0.00063 0.00039 0.00037 0.00037 0.00055 0.00052 0.00053 -0.00023 -0.00033 -0.00025 -0.00016 -0.00026 -0.00018 -0.00025 -0.00035 -0.00028 0.00010 0.00008 0.00009 0.00006 0.00003 0.00005 0.00021 0.00018 0.00020 0.00019 0.00038 0.00028 0.00012 0.00031 0.00022 0.00021 0.00040 0.00031 0.00006 0.00027 0.00029 0.00005 0.00026 0.00028 0.00011 0.00031 0.00034 -0.00016 -0.00038 -0.00043 -0.00028 -0.00050 -0.00055 -0.00029 -0.00051 -0.00056 -0.00018 -0.00019 -0.00017 -0.00020 -0.00021 -0.00019 -0.00019 -0.00021 -0.00018 -0.00010 -0.00012 -0.00015 -0.00009 -0.00010 -0.00013 -0.00015 -0.00016 -0.00019 -0.00006 -0.00009 -0.00005 -0.00003 -0.00006 -0.00003 -0.00004 -0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00002 0.00007 -0.00001 0.00013 0.00002 0.00002 -0.00004 0.00006 -0.00004 -0.00026 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00014 0.00001 0.00003 -0.00006 0.00003 -0.00005 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00009 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00012 -0.00010 -0.00013 -0.00004 0.00001 -0.00022 -0.00006 0.00014 0.00005 0.00010 0.00015 -0.00007 -0.00014 0.00011 0.00001 -0.00006 0.00051 -0.00027 -0.00003 -0.00014 0.00000 -0.00005 0.00015 0.00009 0.00007 -0.00007 -0.00012 -0.00012 0.00029 0.00029 -0.00024 0.00002 -0.00028 -0.00006 -0.00007 -0.00011 0.00009 0.00012 -0.00002 0.00000 0.00019 0.00000 -0.00010 -0.00011 -0.00006 0.00007 -0.00009 0.00002 0.00001 0.00002 0.00007 -0.00002 0.00000 -0.00010 0.00000 0.00006 0.00003 0.00001 0.00128 0.00132 0.00124 0.00136 0.00140 0.00132 0.00230 0.00232 0.00231 0.00234 0.00236 0.00235 0.00051 0.00052 0.00056 0.00079 0.00080 0.00083 -0.00020 -0.00036 -0.00017 -0.00002 -0.00019 0.00001 -0.00022 -0.00039 -0.00020 0.00131 0.00130 0.00155 0.00130 0.00129 0.00154 0.00146 0.00145 0.00170 -0.00128 -0.00134 -0.00129 -0.00122 -0.00128 -0.00123 -0.00121 -0.00127 -0.00122 -0.00208 -0.00240 -0.00237 -0.00216 -0.00249 -0.00245 -0.00232 -0.00265 -0.00262 0.00206 0.00257 0.00233 0.00223 0.00274 0.00249 0.00196 0.00246 0.00222 0.00153 0.00154 0.00151 0.00164 0.00165 0.00162 0.00159 0.00160 0.00156 -0.00012 -0.00014 -0.00015 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00011 -0.00096 -0.00105 -0.00098 -0.00093 -0.00102 -0.00096 -0.00096 -0.00105 -0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">2.79640 2.79819 1.94868 2.79166 1.93747 1.93757 2.93357 2.92934 2.12129 2.95441 2.09187 2.08963 2.92767 2.08812 2.09279 2.95849 2.08802 2.08803 2.09172 2.08723 2.91183 2.11997 2.09268 2.92051 2.10119 2.09341 2.93538 2.09873 2.09858 2.09308 2.09358 2.01381 1.93394 1.92825 1.98753 1.98818 1.94442 1.94665 1.98486 1.94775 1.79710 1.89977 1.87999 1.84971 1.87897 1.96040 1.93172 1.96188 1.88009 1.80421 1.98104 1.88450 1.96534 1.94022 1.88709 1.84746 1.92805 1.95082 1.93591 1.93859 1.86439 1.83157 1.91699 1.96124 1.92166 1.96357 1.86932 1.93889 1.96423 1.88902 1.90597 1.90466 1.85855 1.97343 1.90780 1.89353 1.90528 1.92218 1.85804 1.97166 1.91665 1.91234 1.90088 1.90064 1.85815 2.02261 1.88482 1.88446 1.90559 1.90579 1.85318 3.01723 -1.24302 0.88810 0.80967 2.83261 -1.31945 -3.10465 -0.96129 1.08779 -0.89421 1.24916 -2.98495 1.13155 -1.01159 -3.00851 -1.12458 3.01546 1.01855 2.68512 0.61748 -1.44942 0.55018 -1.51747 2.69881 -1.44148 2.77406 0.70716 -2.83146 1.31731 -0.77442 -0.72243 -2.85685 1.33462 1.28356 -0.85086 -2.94258 -0.17047 -2.26738 1.94239 1.86187 -0.23503 -2.30845 -2.31818 1.86810 -0.20531 0.61942 -1.44570 2.75853 2.76428 0.69916 -1.37979 -1.39830 2.81977 0.74082 -0.27627 1.78569 -2.41388 1.81549 -2.40574 -0.32212 -2.39704 -0.33508 1.74854 -3.13276 1.02419 -0.99520 0.97382 -1.15241 3.11138 -1.05136 3.10560 1.08620 -3.13996 -1.01421 1.02090 -1.01231 1.11343 -3.13464 1.02173 -3.13571 -1.10060 -3.13467 -1.00250 1.01666 1.01392 -3.13710 -1.11794 -1.00575 1.12641 -3.13761</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">0.000028 0.000007 0.009697 0.001828</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.918520e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">3 8 21 11 30 31 4 5 12 6 13 14 7 15 16 7 17 18 19 20 9 22 23 10 24 25 11 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4798 1.4807 1.0312 1.4772 1.0253 1.0253 1.5524 1.5501 1.1226 1.5635 1.107 1.1058 1.5493 1.105 1.1075 1.5655 1.1049 1.1049 1.1069 1.1045 1.5409 1.1218 1.1074 1.5455 1.1119 1.1078 1.5534 1.1106 1.1105 1.1076 1.1079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">3 3 8 11 11 30 1 1 1 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 19 1 1 1 9 9 22 8 8 8 10 10 24 9 9 9 11 11 26 2 2 2 10 10 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 21 21 30 31 31 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">115.3835 110.8002 110.4875 113.8828 113.922 111.4094 111.534 113.7368 111.6013 102.9582 108.846 107.7097 105.9721 107.661 112.3304 110.6732 112.4069 107.7243 103.3445 113.5207 107.9754 112.6138 111.1662 108.1251 105.8433 110.4635 111.77 110.9234 111.0798 106.8284 104.9249 109.8191 112.3844 110.1018 112.5207 107.1072 111.0943 112.5483 108.2276 109.1973 109.13 106.4874 113.0584 109.3089 108.4965 109.1709 110.1362 106.4535 112.973 109.8151 109.5683 108.9112 108.8943 106.4651 115.8873 107.9979 107.9714 109.1788 109.1919 106.1785</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">8 8 8 21 21 21 3 3 3 21 21 21 30 30 30 31 31 31 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 5 12 4 5 12 9 22 23 9 22 23 10 28 29 10 28 29 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 7 17 18 7 17 18 7 17 18 6 19 20 6 19 20 6 19 20 5 19 20 5 19 20 5 19 20 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 2 28 29 2 28 29 2 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">172.8009 -71.2952 50.8132 46.3129 162.2168 -75.6748 -178.0153 -55.2106 62.1934 -51.3684 71.4362 -171.1597 64.8035 -57.9899 -172.4068 -64.479 172.7276 58.3107 153.8574 35.3998 -83.0362 31.5238 -86.9337 154.6303 -82.5783 158.9642 40.5282 -162.3059 75.4016 -44.4598 -41.4664 -163.7588 76.3797 73.4587 -48.8337 -168.6951 -9.6941 -129.8346 111.3647 106.7475 -13.3931 -132.1937 -132.7523 107.1072 -11.6935 35.6089 -82.6949 158.1883 158.5053 40.2016 -78.9152 -79.9835 161.7127 42.5959 -15.9475 102.1648 -138.4386 103.8921 -137.9956 -18.5991 -137.4521 -19.3398 100.0568 -179.582 58.5936 -57.1074 55.7013 -66.1231 178.176 -60.3294 177.8462 62.1452 -179.8995 -58.1017 58.502 -57.9976 63.8002 -179.5961 58.5452 -179.6571 -63.0534 -179.5485 -57.379 58.3067 58.1464 -179.6841 -63.9984 -57.5705 64.599</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-0.5700"
                                 y3="0.8361"
                                 z3="-0.1139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.5195"
                                 y3="-0.5948"
                                 z3="0.1216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.8288"
                                 y3="0.2716"
                                 z3="0.3386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.0331"
                                 y3="1.1079"
                                 z3="-0.0769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.1331"
                                 y3="-1.0781"
                                 z3="-0.3004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.2099"
                                 y3="0.1490"
                                 z3="0.0834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.6296"
                                 y3="-1.2607"
                                 z3="-0.0615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.5524" y3="0.0012" z3="0.2974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8683"
                                 y3="0.5937"
                                 z3="-0.2068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0588"
                                 y3="-0.2766"
                                 z3="0.2091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.4055"
                                 y3="0.2507"
                                 z3="-0.2906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.8299"
                                 y3="0.1752"
                                 z3="1.4333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.9543"
                                 y3="1.4180"
                                 z3="-1.1268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.1504"
                                 y3="2.0106"
                                 z3="0.5309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.5656"
                                 y3="-1.9054"
                                 z3="0.1368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.9341"
                                 y3="-1.0613"
                                 z3="-1.3797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.9895"
                                 y3="0.3472"
                                 z3="-0.6590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.6630"
                                 y3="0.2630"
                                 z3="1.0750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.8038"
                                 y3="-1.8292"
                                 z3="0.8593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0996"
                                 y3="-1.8121"
                                 z3="-0.8821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.4577"
                                 y3="1.7765"
                                 z3="0.2635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.5847"
                                 y3="-0.0810"
                                 z3="1.3908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.4646"
                                 y3="-1.0095"
                                 z3="-0.1149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.0022"
                                 y3="1.6064"
                                 z3="0.1934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.8443"
                                 y3="0.6781"
                                 z3="-1.3005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0826"
                                 y3="-0.3498"
                                 z3="1.3041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9084"
                                 y3="-1.2951"
                                 z3="-0.1717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.3975"
                                 y3="0.3150"
                                 z3="-1.3841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.5725"
                                 y3="1.2642"
                                 z3="0.0899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.3720"
                                 y3="-1.5432"
                                 z3="-0.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.5337"
                                 y3="-0.6669"
                                 z3="1.1384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,9,4,5,11,8,3,2,1/E:(1,2)(5,6)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.259788 0.000000 1.451893 7.402381 0.000000 2.478327 8.722703 1.523935 0.000000 2.478351 7.679450 1.524011 2.374563 0.000000 3.709435 9.757865 2.397873 1.526448 2.442576 0.000000 3.709511 9.175128 2.398104 2.442604 1.526410 1.531339 0.000000 1.458083 5.005817 2.396858 3.771034 2.955362 4.769396 4.382958 0.000000 2.452080 3.853783 3.750968 4.930010 4.337612 6.101351 5.804034 1.528681 0.000000 3.809281 2.482731 4.919952 6.253789 5.278051 7.282234 6.765824 2.523294 1.532216 0.000000 5.012935 1.458004 6.266006 7.490876 6.672263 8.624114 8.179221 3.905685 2.561651 1.530146 0.000000 2.101895 7.505141 1.098937 2.144370 2.160650 2.736296 2.745024 2.644976 4.067155 5.059859 6.469756 0.000000 2.655082 8.798588 2.174484 1.097571 2.754600 2.156728 2.960799 4.041363 4.978287 6.388558 7.498565 3.059892 0.000000 2.907522 9.062163 2.192653 1.094554 3.356490 2.188230 3.358865 4.219353 5.266798 6.624878 7.801521 2.434490 1.771327 0.000000 2.927438 7.205314 2.202119 3.358452 1.094361 3.348990 2.171418 2.854267 4.260896 4.903396 6.362820 2.465697 3.817088 4.242872 0.000000 2.657658 7.617590 2.177215 2.758717 1.097621 2.963908 2.156880 3.181863 4.309636 5.298027 6.564908 3.074534 2.692897 3.816588 1.774280 0.000000 4.479747 10.579971 3.315260 2.178303 3.212335 1.094631 2.188990 5.634454 6.877112 8.118981 9.402715 3.793465 2.346804 2.750464 4.174996 3.440748 0.000000 4.300532 10.262948 2.928318 2.167326 3.176581 1.096160 2.163610 5.279545 6.664102 7.788912 9.170753 2.857017 3.016886 2.374470 3.895647 3.902079 1.766479 0.000000 4.302140 9.433550 2.930037 3.177579 2.168016 2.163380 1.096089 4.758421 6.259372 7.066018 8.546395 2.871128 3.900071 3.908816 2.353158 3.016384 2.906516 2.272015 0.000000 4.478970 9.747631 3.314883 3.211257 2.178131 2.188668 1.094681 5.130339 6.469910 7.402106 8.771644 3.802891 3.435860 4.184565 2.732767 2.345356 2.346119 2.907525 1.766427 0.000000 1.019507 6.431961 2.037223 2.682458 3.357632 4.093922 4.403539 2.042827 2.651504 4.072340 5.126969 2.411540 2.880012 2.716052 3.847062 3.596244 4.840570 4.542440 4.955041 5.239645 0.000000 2.106781 5.121241 2.656395 4.081189 3.352731 4.974976 4.610986 1.096961 2.157585 2.748790 4.187558 2.428526 4.594544 4.366370 3.086218 3.870531 5.954556 5.268436 4.753696 5.486843 2.409919 0.000000 2.115807 5.077393 2.665814 4.088855 2.605218 4.820000 4.102247 1.095087 2.132855 2.715141 4.141216 3.010842 4.313418 4.754607 2.233316 2.712225 5.646582 5.415478 4.454235 4.697306 2.958990 1.773039 0.000000 2.702593 4.149920 4.059475 5.067130 4.954905 6.381716 6.324746 2.165503 1.097110 2.159245 2.801433 4.274421 5.132769 5.179437 5.006510 5.008565 7.155141 6.856153 6.779115 7.076355 2.466770 2.508065 3.049950 0.000000 2.694778 4.141224 4.042716 5.046876 4.461407 6.232854 5.937815 2.163443 1.097214 2.159943 2.786093 4.607203 4.858414 5.484215 4.513061 4.160299 6.871815 6.939759 6.546169 6.458026 2.991953 3.066907 2.481373 1.765902 0.000000 4.093723 2.719708 5.043826 6.436912 5.505304 7.410767 6.910009 2.745643 2.155814 1.097702 2.157251 4.942163 6.743779 6.709666 5.038675 5.733785 8.336568 7.773180 7.057547 7.648646 4.258841 2.513817 3.050031 2.495523 3.061684 0.000000 4.079782 2.719244 5.015578 6.409744 5.047809 7.267785 6.539019 2.729686 2.156526 1.097712 2.155213 5.214335 6.530266 6.937605 4.525960 4.996372 8.081549 7.829945 6.811891 7.062862 4.577636 3.052053 2.461088 3.061568 2.509983 1.761228 0.000000 5.153737 2.086565 6.460371 7.586256 6.764900 8.733181 8.286521 4.208409 2.803669 2.163422 1.095418 6.836505 7.438533 7.969509 6.542314 6.479458 9.415019 9.388426 8.768795 8.773669 5.331373 4.732265 4.339686 3.145422 2.580244 3.065508 2.505944 0.000000 5.164311 2.086551 6.482573 7.609034 7.113633 8.852924 8.583268 4.218937 2.801838 2.163229 1.095377 6.631845 7.626056 7.771408 6.908316 7.064242 9.635019 9.341696 8.962338 9.252768 5.059200 4.405049 4.699627 2.595044 3.117659 2.509797 3.063932 1.761897 0.000000 6.401573 1.019484 7.447107 8.814484 7.519905 9.734972 9.007464 5.087592 4.103960 2.672284 2.038846 7.586871 8.883381 9.264330 6.956313 7.412919 10.541593 10.278427 9.243729 9.498374 6.726189 5.259060 4.937500 4.631217 4.306018 2.999140 2.476574 2.398500 2.935650 0.000000 6.409557 1.019452 7.465043 8.832719 7.811469 9.834453 9.260585 5.095781 4.102905 2.672277 2.038839 7.417459 9.029069 9.107780 7.275792 7.890780 10.723655 10.239210 9.413700 9.909307 6.529359 4.989948 5.232964 4.304929 4.622654 2.477075 3.000533 2.935657 2.398417 1.626348 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.0559916 0.3054640 0.2918318</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.88307 -9.88205 -9.87701 -9.87684 -9.87511 -9.87463 -0.83311 -0.80829 -0.75130 -0.70451 -0.64118 -0.63455 -0.60163 -0.54984 -0.52598 -0.50151 -0.49310 -0.45191 -0.44313 -0.42988 -0.41598 -0.40242 -0.38452 -0.38014 -0.36240 -0.35095 -0.34160 -0.33326 -0.30513 -0.29773 -0.29587 -0.28948 -0.28460 -0.28311 -0.27636 -0.27219 -0.26255 -0.17247 -0.16297</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="106">0.06576 0.06968 0.08653 0.09341 0.10477 0.11202 0.11248 0.12648 0.13185 0.13378 0.14003 0.15883 0.16444 0.16853 0.17246 0.18075 0.18442 0.18756 0.19257 0.19720 0.20130 0.21190 0.22389 0.23805 0.23999 0.24096 0.24681 0.26323 0.27441 0.28097 0.28471 0.28679 0.29459 0.30175 0.30962 0.31568 0.32799 0.32888 0.34336 0.35188 0.35645 0.37386 0.39137 0.39290 0.41274 0.42579 0.44231 0.46359 0.47050 0.47401 0.49202 0.50083 0.50629 0.52205 0.53131 0.54104 0.56845 0.62220 0.65159 0.65465 0.66373 0.68464 0.76929 0.83340 0.85611 0.86996 0.93326 0.94543 0.94813 0.95178 0.96789 0.97430 0.99360 1.00310 1.01055 1.02920 1.04341 1.06158 1.07919 1.10767 1.13553 1.14450 1.15079 1.16243 1.18570 1.20137 1.21602 1.24903 1.25808 1.31641 1.35186 1.39868 1.47972 1.51966 1.62550 22.48402 22.53328 22.59761 22.62006 22.62699 22.66064 22.68677 22.69074 22.71904 31.48346 31.56019</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-13.96648 -13.96453 -9.90837 -9.90680 -9.90413 -9.88307 -9.88205 -9.87701 -9.87684 -9.87511 -9.87463 -0.83311 -0.80829 -0.75130 -0.70451 -0.64118 -0.63455 -0.60163 -0.54984 -0.52598 -0.50151 -0.49310 -0.45191 -0.44313 -0.42988 -0.41598 -0.40242 -0.38452 -0.38014 -0.36240 -0.35095 -0.34160 -0.33326 -0.30513 -0.29773 -0.29587 -0.28948 -0.28460 -0.28311 -0.27636 -0.27219 -0.26255 -0.17247 -0.16297 0.06576 0.06968 0.08653 0.09341 0.10477 0.11202 0.11248 0.12648 0.13185 0.13378 0.14003 0.15883 0.16444 0.16853 0.17246 0.18075 0.18442 0.18756 0.19257 0.19720 0.20130 0.21190 0.22389 0.23805 0.23999 0.24096 0.24681 0.26323 0.27441 0.28097 0.28471 0.28679 0.29459 0.30175 0.30962 0.31568 0.32799 0.32888 0.34336 0.35188 0.35645 0.37386 0.39137 0.39290 0.41274 0.42579 0.44231 0.46359 0.47050 0.47401 0.49202 0.50083 0.50629 0.52205 0.53131 0.54104 0.56845 0.62220 0.65159 0.65465 0.66373 0.68464 0.76929 0.83340 0.85611 0.86996 0.93326 0.94543 0.94813 0.95178 0.96789 0.97430 0.99360 1.00310 1.01055 1.02920 1.04341 1.06158 1.07919 1.10767 1.13553 1.14450 1.15079 1.16243 1.18570 1.20137 1.21602 1.24903 1.25808 1.31641 1.35186 1.39868 1.47972 1.51966 1.62550 22.48402 22.53328 22.59761 22.62006 22.62699 22.66064 22.68677 22.69074 22.71904 31.48346 31.56019</array>
                     <matrix cols="150"
                             dataType="xsd:double"
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                        <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>
                     </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="150">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="150">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.15936 0.83087 0.83781 0.78330 0.91253 0.92971 1.21445 0.06509 0.08883 0.43261 1.15941 0.83099 0.85015 0.75285 1.13147 0.96024 0.97013 0.47260 0.18842 0.17227 1.17433 0.81408 0.73545 0.52324 0.83110 0.87193 0.91146 -0.03090 0.05072 0.16665 1.17425 0.81414 0.72538 0.62467 0.85904 0.89859 0.92580 0.08828 0.16101 0.22095 1.17426 0.81418 0.72756 0.60014 0.87683 0.88961 0.91763 0.11244 0.14608 0.20694 1.17426 0.81425 0.72602 0.58777 0.89926 0.85309 0.92613 0.14691 0.07004 0.24411 1.17425 0.81422 0.72430 0.60188 0.86620 0.88758 0.92528 0.09392 0.12652 0.24411 1.17427 0.81419 0.73165 0.62077 0.84062 0.89695 0.92042 0.02560 0.16089 0.20082 1.17425 0.81419 0.72430 0.60837 0.86562 0.89167 0.92098 0.05659 0.15269 0.18986 1.17429 0.81417 0.72813 0.58942 0.87466 0.89038 0.90601 0.06709 0.17154 0.15758 1.17429 0.81426 0.73137 0.60509 0.82459 0.88942 0.93428 0.08106 0.15337 0.24146 0.52492 0.27818 0.51551 0.26640 0.52091 0.26807 0.52189 0.25527 0.51516 0.26596 0.52061 0.26367 0.52091 0.26013 0.52094 0.25914 0.52047 0.26476 0.51496 0.25583 0.52293 0.29958 0.52263 0.26232 0.51890 0.29888 0.51567 0.26764 0.51872 0.29547 0.51861 0.29421 0.52032 0.26369 0.52051 0.26658 0.51195 0.23944 0.51204 0.24001</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5774 -0.6738 1.7095</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4217</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.2068 -67.2808 -69.1256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6411 3.7462 1.8992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.3357 7.5903 5.7455 -3.6411 3.7462 1.8992</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-164.5260 4.8473 -1.5578 10.6063 -16.5655 21.7664 3.7864 -0.7528 1.5794 -1.6559</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5789.4861 -365.6174 -154.0027 -88.9376 169.6242 -18.9579 7.6921 4.2524 0.5095 -761.1612 -719.8498 -89.5985 -4.5725 -2.8681 -1.8393</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="N"
                                 id="a1"
                                 x3="-0.576894"
                                 y3="0.647088"
                                 z3="-0.1097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.726766"
                                 y3="-0.395516"
                                 z3="0.078444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.886971"
                                 y3="0.156594"
                                 z3="0.372856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.031648"
                                 y3="1.141987"
                                 z3="0.01416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.3435"
                                 y3="-1.164959"
                                 z3="-0.296406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.33342"
                                 y3="0.279397"
                                 z3="-0.063302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.862518"
                                 y3="-1.212048"
                                 z3="0.004552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.596969"
                                 y3="-0.141573"
                                 z3="0.329094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.90826"
                                 y3="0.481988"
                                 z3="-0.186718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.164193"
                                 y3="-0.312555"
                                 z3="0.237316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.485066"
                                 y3="0.319126"
                                 z3="-0.281603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.883614"
                                 y3="-0.006487"
                                 z3="1.483504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.796797"
                                 y3="1.58457"
                                 z3="-0.972917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.117157"
                                 y3="1.969657"
                                 z3="0.742451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.808417"
                                 y3="-2.056456"
                                 z3="0.077621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.153807"
                                 y3="-1.080474"
                                 z3="-1.384225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.874211"
                                 y3="0.479955"
                                 z3="-1.00574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.030194"
                                 y3="0.51406"
                                 z3="0.761495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.031469"
                                 y3="-1.61851"
                                 z3="1.020191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.411099"
                                 y3="-1.861382"
                                 z3="-0.700669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.450174"
                                 y3="1.643411"
                                 z3="0.124097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.652165"
                                 y3="-0.246409"
                                 z3="1.444669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.497617"
                                 y3="-1.166479"
                                 z3="-0.078355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.992035"
                                 y3="1.525128"
                                 z3="0.188976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.854647"
                                 y3="0.549611"
                                 z3="-1.29112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.209369"
                                 y3="-0.382392"
                                 z3="1.344802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.090729"
                                 y3="-1.354069"
                                 z3="-0.14101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.442397"
                                 y3="0.396141"
                                 z3="-1.385713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.565881"
                                 y3="1.357042"
                                 z3="0.09734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.802341"
                                 y3="-1.3306"
                                 z3="-0.335146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.918054"
                                 y3="-0.415146"
                                 z3="1.085555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,9,4,5,11,8,3,2,1/E:(1,2)(5,6)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.392069 0.000000 1.479779 7.639404 0.000000 2.507207 8.892574 1.552400 0.000000 2.537571 8.115525 1.550107 2.427344 0.000000 3.774763 10.083795 2.488056 1.563544 2.469875 0.000000 3.776872 9.624269 2.431381 2.496380 1.549261 1.565491 0.000000 1.480702 5.142191 2.502154 3.861809 3.175677 4.963861 4.597637 0.000000 2.491823 3.926997 3.850037 4.987850 4.560913 6.246186 6.017327 1.540901 0.000000 3.877765 2.568833 5.074715 6.368198 5.598762 7.526950 7.087872 2.574548 1.545468 0.000000 5.075485 1.477216 6.407620 7.567402 6.987992 8.821277 8.491675 3.962637 2.583690 1.553385 0.000000 2.161707 7.748769 1.122563 2.189965 2.172932 2.911337 2.748952 2.739380 4.172118 5.208361 6.616776 0.000000 2.559685 8.813468 2.162868 1.106958 2.867587 2.211806 3.148377 4.023984 4.896055 6.371589 7.423260 3.065839 0.000000 2.988024 9.178776 2.221971 1.105783 3.391694 2.232825 3.350119 4.292189 5.322719 6.702165 7.846447 2.444572 1.787011 0.000000 2.976724 7.716068 2.234038 3.424961 1.104978 3.442631 2.222093 3.084784 4.508576 5.271958 6.736495 2.486873 3.916324 4.285369 0.000000 2.663746 8.044377 2.165381 2.768649 1.107462 2.888737 2.205835 3.373984 4.513946 5.612506 6.873813 3.074138 2.772196 3.841106 1.791321 0.000000 4.392921 10.692175 3.305857 2.207604 3.100548 1.104929 2.215194 5.665852 6.831743 8.172466 9.388626 3.921304 2.353062 2.891819 4.123851 3.158922 0.000000 4.539665 10.816935 3.187267 2.224182 3.340148 1.104921 2.217178 5.681706 7.003020 8.252638 9.574248 3.270051 3.023614 2.403921 4.177929 3.926863 1.774433 0.000000 4.282951 9.879562 2.858130 3.103559 2.188236 2.206169 1.106923 4.907279 6.414756 7.354996 8.830655 2.725171 3.969460 3.713226 2.454016 3.097791 3.036143 2.369015 0.000000 4.619826 10.272881 3.405276 3.381433 2.218874 2.234996 1.104497 5.394339 6.759425 7.788692 9.169077 3.820920 3.815059 4.293453 2.723553 2.484438 2.406118 2.857259 1.778895 0.000000 1.031203 6.504913 2.082520 2.632019 3.412982 4.120103 4.451070 2.079592 2.647210 4.111237 5.125906 2.573889 2.591050 2.757099 3.941573 3.549219 4.711927 4.760073 4.926336 5.352826 0.000000 2.173702 5.257412 2.785392 4.188613 3.584562 5.235122 4.836192 1.121849 2.183978 2.787896 4.241577 2.547400 4.592661 4.428526 3.346573 4.070846 6.088755 5.773582 4.898905 5.731253 2.555480 0.000000 2.108217 5.288002 2.764123 4.218209 2.849473 5.042787 4.361161 1.107392 2.172349 2.817705 4.260056 3.074939 4.384253 4.855478 2.476728 2.956814 5.694499 5.838344 4.682281 4.996565 2.972336 1.786062 0.000000 2.731218 4.201108 4.117448 5.041304 5.125331 6.451888 6.465441 2.178012 1.111893 2.180223 2.809108 4.363749 4.928126 5.158273 5.223368 5.143163 7.047344 7.117706 6.845142 7.297947 2.445932 2.551540 3.090226 0.000000 2.705115 4.214531 4.113756 5.092205 4.642590 6.314485 6.121126 2.164390 1.107769 2.189603 2.826898 4.688538 4.775806 5.556148 4.699263 4.328228 6.735267 7.184395 6.685003 6.739517 2.917437 3.092597 2.501459 1.777974 0.000000 4.184637 2.818000 5.216116 6.560841 5.842972 7.701583 7.245425 2.813235 2.187599 1.110605 2.182825 5.108720 6.731625 6.776422 5.439339 6.057934 8.462443 8.308686 7.352760 8.027633 4.357322 2.562763 3.161291 2.540959 3.106765 0.000000 4.178165 2.813481 5.227203 6.613461 5.439738 7.602120 6.956220 2.812469 2.184359 1.110531 2.182550 5.403620 6.632542 7.096866 4.954066 5.396814 8.218982 8.381755 7.221081 7.539761 4.646844 3.112536 2.600643 3.099321 2.544533 1.779289 0.000000 5.185023 2.102399 6.573496 7.640503 7.047838 8.875661 8.572673 4.244646 2.804783 2.184097 1.107615 6.957941 7.347699 8.009488 6.872354 6.759460 9.324729 9.713619 9.036237 9.162428 5.269958 4.773866 4.439848 3.123865 2.594022 3.095511 2.537622 0.000000 5.195674 2.102254 6.569344 7.601028 7.365804 8.965750 8.811739 4.248744 2.812358 2.184463 1.107880 6.736220 7.443537 7.734374 7.230770 7.300050 9.544705 9.655899 9.144396 9.569809 5.024294 4.438865 4.790595 2.580956 3.151279 2.534151 3.095643 1.771448 0.000000 6.682568 1.025256 7.863748 9.180145 8.147617 10.266432 9.671554 5.380604 4.297833 2.885126 2.111795 8.008413 9.102205 9.571330 7.656427 8.028912 10.849726 11.043062 9.930944 10.233753 6.938991 5.555855 5.313471 4.790441 4.475865 3.231846 2.718654 2.436139 2.989866 0.000000 6.688896 1.025304 7.858324 9.147116 8.409834 10.339003 9.872346 5.381545 4.301392 2.883363 2.112281 7.822494 9.175227 9.350939 7.962926 8.467433 11.029402 10.992388 10.022244 10.581758 6.761390 5.280817 5.594669 4.470140 4.805270 2.721261 3.221771 2.990471 2.438358 1.694059 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.2286270 0.2849885 0.2739623</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= 147 147 147 147 147 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 5671 NPrTT= 27786 LenC2= 5114 LenP2D= 17047.</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= 150 RedAO= T EigKep= 1.49D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 146 146 146 146 146 MxSgAt= 31 MxSgA2= 31.</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">-463.464870550784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.554574963645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089704412861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.778598293282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224023329637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.778858995575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260702293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.781397938199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002538942624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.781416688400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018750201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.781421473358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004784958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.781438017632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016544274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.781438084740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.781438110377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.781438121581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.781438121999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.781438122015</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">-463.781438122018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-463.781438122</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">4.621164418395e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.336877869932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.813249666096e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65942787.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87912 IEndB=       87912 NGot=   939524096 MDV=   875302710</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302710 LenY=   875279769</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=  11325 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">-6.20590203e-01 -2.65111752e-01 6.72556122e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">7 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000413613 -0.002684757 -0.010362710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011629651 -0.005179187 0.001936871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001794354 0.006935575 -0.013327723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003764197 0.008050762 0.000368390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000599795 -0.011910385 0.001523981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014901874 0.005900742 0.003289864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006712835 -0.012777047 0.000360414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014433243 0.009944424 -0.008842815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003143111 -0.006546786 0.003062810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005364991 0.007465981 -0.002746976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006588166 0.002428061 -0.000683518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003392180 -0.005372167 0.014538321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006272083 0.001251204 -0.004688448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484176 0.007190736 0.003189621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004753258 -0.004848859 0.001138539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005578862 0.004723967 -0.004303420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005675294 0.001890559 -0.002698974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004649735 0.001612927 0.004607237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685338 -0.005080391 0.003932787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002921871 -0.004777667 -0.003415767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002742501 0.010865556 0.000377274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003538773 -0.005816831 0.014996680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004499374 -0.004708754 -0.002485577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000641628 0.008294650 0.002261489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002870521 0.001209136 -0.005905134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001494197 -0.001289103 0.008434593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000402784 -0.007955110 -0.002712484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147721 0.001398412 -0.007204947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001347039 0.007173814 0.001637818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003354281 -0.009792514 -0.007650293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005617934 0.002403054 0.011372098</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014996680</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006241525</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">-463.793702978755</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793768806879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065828124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882741166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113934287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882695546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882978685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882983425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882985404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882985449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882985453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-463.793882985</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.612669366760e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.309642836722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.683250294621e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65942787.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87912 IEndB=       87912 NGot=   939524096 MDV=   875302710</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302710 LenY=   875279769</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=  11325 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="150">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-13.969445 -13.964953 -9.914604 -9.912603 -9.909756 -9.887746 -9.886135 -9.884664 -9.884044 -9.882208 -9.878369 -0.815089 -0.790488 -0.737391 -0.696660 -0.634924 -0.628206 -0.596791 -0.545180 -0.520211 -0.496928 -0.493612 -0.446267 -0.431419 -0.421526 -0.411686 -0.395929 -0.381368 -0.373649 -0.356215 -0.348483 -0.337132 -0.330406 -0.301490 -0.294567 -0.291845 -0.287598 -0.283062 -0.279502 -0.275207 -0.271557 -0.264750 -0.167477 -0.160250 0.064884 0.069427 0.086303 0.095629 0.102166 0.107183 0.114574 0.120072 0.130669 0.133689 0.135071 0.153582 0.158017 0.166157 0.168314 0.173386 0.175439 0.181618 0.186268 0.188694 0.197186 0.205038 0.213961 0.226724 0.236265 0.238159 0.242459 0.251095 0.262483 0.269563 0.279860 0.289569 0.292720 0.303015 0.305277 0.315786 0.321104 0.324096 0.336787 0.349711 0.351155 0.367086 0.388338 0.394323 0.406058 0.421223 0.432539 0.449646 0.451774 0.456648 0.472638 0.478794 0.494103 0.500831 0.524171 0.529946 0.552849 0.593935 0.638518 0.651684 0.675076 0.692113 0.769808 0.822121 0.860450 0.874769 0.927264 0.938880 0.945504 0.958718 0.960901 0.971355 0.984496 0.998899 1.005300 1.018508 1.044632 1.052965 1.062865 1.100530 1.108108 1.125478 1.134650 1.150400 1.160387 1.181219 1.208769 1.213710 1.230655 1.270305 1.331507 1.382137 1.485281 1.499304 1.609013 22.475461 22.523825 22.590381 22.615407 22.621790 22.648647 22.672805 22.679299 22.698350 31.475208 31.553350</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">22.048463 22.050056 15.959875 15.960084 15.958798 15.957800 15.957842 15.959088 15.958455 15.957410 15.957331 1.697445 1.764360 1.363134 1.449488 1.463336 1.426879 1.553269 1.480117 1.218773 1.338859 1.316330 1.069282 1.083671 0.967781 1.064153 1.238406 1.285465 1.019248 0.983527 1.107606 1.295526 1.292349 1.119330 1.310141 1.333246 1.287111 1.293241 1.101269 1.360510 1.148930 1.153190 1.686147 1.636149 1.175879 1.128863 1.037615 1.060085 1.059861 1.054120 1.116865 1.184517 1.076005 1.155906 1.114342 1.164266 1.258076 1.483493 1.138342 1.301754 1.292515 1.213617 1.184257 1.163572 1.153587 1.256878 1.370320 1.687081 1.351385 1.412257 1.629752 1.621698 1.358833 1.133795 1.492980 1.445596 1.357717 1.104145 1.533905 1.531671 1.562820 1.411975 1.641315 1.427459 1.432471 1.344378 1.470571 1.478741 1.451393 2.151124 2.424327 2.593527 2.513676 1.889291 2.342797 2.539337 2.076061 2.226900 2.106878 2.372387 1.993276 1.902658 1.741557 2.095105 2.027645 1.889569 2.427301 2.478555 2.993690 2.485628 3.050707 3.051843 3.124443 3.045424 2.674984 2.986353 3.014082 2.998751 3.011266 2.828434 2.759563 2.812748 2.722000 2.517570 2.602529 2.626734 2.584467 2.587265 2.648200 2.631255 2.671694 2.655488 2.796896 2.802463 3.156697 2.901113 3.012185 3.005292 3.518800 57.416250 57.417322 57.404756 57.409495 57.409337 57.389197 57.374318 57.373536 57.374792 80.073460 80.071364</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.612669366760D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2697.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T17:48:57.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.254563 -0.488533 -0.048057 -0.492121 -0.465659 -0.441838 -0.458261 -0.386184 -0.398510 -0.373273 -0.449187 0.196900 0.218083 0.211025 0.222834 0.218880 0.215719 0.218955 0.219916 0.214770 0.229217 0.177489 0.215047 0.182218 0.216683 0.185811 0.187181 0.215986 0.212909 0.248610 0.247952</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="39">-9.88775 -9.88614 -9.88466 -9.88404 -9.88221 -9.87837 -0.81509 -0.79049 -0.73739 -0.69666 -0.63492 -0.62821 -0.59679 -0.54518 -0.52021 -0.49693 -0.49361 -0.44627 -0.43142 -0.42153 -0.41169 -0.39593 -0.38137 -0.37365 -0.35622 -0.34848 -0.33713 -0.33041 -0.30149 -0.29457 -0.29184 -0.28760 -0.28306 -0.27950 -0.27521 -0.27156 -0.26475 -0.16748 -0.16025</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="150">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">1.15938 0.83092 0.83324 0.79208 0.89797 0.92592 1.21360 0.08736 0.11261 0.46146 1.15931 0.83120 0.83563 0.74053 1.07563 1.01222 0.98686 0.42111 0.27177 0.21148 1.17442 0.81413 0.73362 0.54024 0.80943 0.86358 0.89861 -0.04402 0.05706 0.17542 1.17431 0.81419 0.72342 0.64327 0.84660 0.88740 0.91970 0.09148 0.16076 0.22504 1.17432 0.81420 0.72721 0.61112 0.85958 0.88472 0.90887 0.11437 0.15996 0.18892 1.17433 0.81428 0.72497 0.61290 0.88147 0.84058 0.92169 0.14232 0.08220 0.21689 1.17432 0.81424 0.72409 0.62460 0.85938 0.86975 0.91675 0.10818 0.12434 0.22698 1.17434 0.81423 0.73072 0.62789 0.82473 0.89010 0.90986 0.03061 0.16113 0.20249 1.17429 0.81423 0.72337 0.62204 0.85749 0.88595 0.91512 0.05440 0.15193 0.18346 1.17434 0.81421 0.72688 0.60368 0.86019 0.88606 0.90048 0.05918 0.16371 0.16224 1.17436 0.81430 0.73001 0.61620 0.80289 0.88620 0.92649 0.07178 0.15949 0.22953 0.51532 0.29820 0.51222 0.26622 0.51602 0.28279 0.51668 0.26283 0.51065 0.28188 0.51614 0.27255 0.51653 0.27426 0.51552 0.27638 0.51540 0.27571 0.50750 0.25538 0.51246 0.31612 0.51741 0.27522 0.51281 0.31265 0.51148 0.27576 0.51304 0.30503 0.51283 0.30347 0.51545 0.27640 0.51554 0.27967 0.50380 0.23556 0.50389 0.23616</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.314536 -0.545743 -0.022494 -0.486171 -0.443262 -0.411645 -0.442629 -0.366098 -0.382267 -0.350967 -0.411255 0.186479 0.221565 0.201191 0.220483 0.207466 0.211304 0.209209 0.208103 0.208889 0.237111 0.171424 0.207370 0.174546 0.212762 0.181931 0.183700 0.208152 0.204789 0.260640 0.259954</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">-3.60513101e-01 -2.48977266e-01 6.02899872e-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">-0.9163 -0.6328 1.5324</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8943</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.3425 -67.6422 -69.7116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7871 4.0329 1.6242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.4438 5.2566 3.1872 -5.7871 4.0329 1.6242</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-112.7343 7.8047 -2.8852 9.4285 -34.3588 27.9531 5.3160 0.9296 -0.7815 1.5716</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5732.5788 -359.1170 -157.4612 -251.7355 205.3582 -31.7898 7.5765 4.1933 0.7693 -816.8724 -770.5182 -88.7314 15.7607 -5.9606 -9.2211</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">-463.793883</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.143E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.324E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.2777233,3.908145,2.3695783,-4.3025666,2.9983784,1.2075819</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H20N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3605131 -0.2489773 0.6028999</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.57689366"
                        y3="0.64708755"
                        z3="-0.10969967">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019141 0.000010871 -0.000001950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033516 0.000002700 -0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010583 0.000024260 0.000014093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000036774 -0.000037388 -0.000000951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000032756 -0.000009432 0.000007021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024801 0.000029902 0.000020190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024571 -0.000011048 -0.000004996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019397 0.000004611 0.000000286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008040 -0.000007540 0.000008857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022626 0.000004730 -0.000008241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000047420 0.000012578 -0.000005158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013086 0.000011258 -0.000012132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009783 0.000006515 0.000000542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007502 -0.000001203 0.000001004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000316 0.000005938 0.000016002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001697 -0.000008287 0.000009308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004522 -0.000012655 -0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013561 -0.000002409 -0.000000895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008953 0.000003754 -0.000000723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011979 0.000007568 0.000000112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021669 -0.000003799 -0.000013847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014545 -0.000001191 -0.000004871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009592 -0.000000207 -0.000002805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004902 0.000000730 0.000005297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002732 -0.000003009 -0.000006549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002694 -0.000001358 -0.000003757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003961 0.000001677 0.000002237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003889 -0.000012246 -0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001024 -0.000000341 -0.000012692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000829 -0.000008124 -0.000008187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006433 -0.000006853 0.000006852</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="5.7267659"
                        y3="-0.39551625"
                        z3="0.0784441"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.88697109"
                        y3="0.15659447"
                        z3="0.37285586"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.03164835"
                        y3="1.14198678"
                        z3="0.01416015"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.34349964"
                        y3="-1.16495899"
                        z3="-0.29640575"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.33341952"
                        y3="0.2793973"
                        z3="-0.06330151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.86251795"
                        y3="-1.21204768"
                        z3="0.00455226"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.59696871"
                        y3="-0.14157335"
                        z3="0.32909382"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.90826036"
                        y3="0.48198776"
                        z3="-0.18671803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1641932"
                        y3="-0.31255523"
                        z3="0.23731624"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.48506602"
                        y3="0.31912642"
                        z3="-0.28160288"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.88361447"
                        y3="-0.00648657"
                        z3="1.48350427"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.79679655"
                        y3="1.58456961"
                        z3="-0.97291686"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.11715729"
                        y3="1.96965686"
                        z3="0.74245054"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.8084167"
                        y3="-2.05645605"
                        z3="0.07762109"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.15380742"
                        y3="-1.08047429"
                        z3="-1.38422527"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.87421062"
                        y3="0.47995514"
                        z3="-1.00573952"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.03019424"
                        y3="0.51406006"
                        z3="0.76149483"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.03146865"
                        y3="-1.61850967"
                        z3="1.0201911"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.41109868"
                        y3="-1.86138234"
                        z3="-0.70066941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.45017404"
                        y3="1.64341115"
                        z3="0.12409698"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.65216488"
                        y3="-0.24640854"
                        z3="1.44466906"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.49761728"
                        y3="-1.16647918"
                        z3="-0.0783545"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.99203453"
                        y3="1.52512783"
                        z3="0.1889756"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.85464725"
                        y3="0.54961102"
                        z3="-1.29112049"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.20936866"
                        y3="-0.38239207"
                        z3="1.34480243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.09072865"
                        y3="-1.35406884"
                        z3="-0.14100995"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.44239672"
                        y3="0.39614103"
                        z3="-1.38571334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.56588109"
                        y3="1.35704197"
                        z3="0.09734004"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.80234114"
                        y3="-1.33059992"
                        z3="-0.33514578"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.91805447"
                        y3="-0.41514597"
                        z3="1.0855546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1097</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,9,4,5,11,8,3,2,1/E:(1,2)(5,6)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H20N2)]</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">#pfreq=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="N"
                        id="a1"
                        x3="-0.57689"
                        y3="0.64709"
                        z3="-0.1097"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.72677"
                        y3="-0.39552"
                        z3="0.07844"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.88697"
                        y3="0.15659"
                        z3="0.37286"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.03165"
                        y3="1.14199"
                        z3="0.01416"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.3435"
                        y3="-1.16496"
                        z3="-0.29641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.33342"
                        y3="0.2794"
                        z3="-0.0633"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.86252"
                        y3="-1.21205"
                        z3="0.00455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.59697"
                        y3="-0.14157"
                        z3="0.32909"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.90826"
                        y3="0.48199"
                        z3="-0.18672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.16419"
                        y3="-0.31256"
                        z3="0.23732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.48507"
                        y3="0.31913"
                        z3="-0.2816"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.88361"
                        y3="-0.00649"
                        z3="1.4835"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.7968"
                        y3="1.58457"
                        z3="-0.97292"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.11716"
                        y3="1.96966"
                        z3="0.74245"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.80842"
                        y3="-2.05646"
                        z3="0.07762"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.15381"
                        y3="-1.08047"
                        z3="-1.38423"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.87421"
                        y3="0.47996"
                        z3="-1.00574"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.03019"
                        y3="0.51406"
                        z3="0.7615"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.03147"
                        y3="-1.61851"
                        z3="1.02019"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.4111"
                        y3="-1.86138"
                        z3="-0.70067"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.45017"
                        y3="1.64341"
                        z3="0.1241"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.65217"
                        y3="-0.24641"
                        z3="1.44467"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.49762"
                        y3="-1.16648"
                        z3="-0.07836"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.99204"
                        y3="1.52513"
                        z3="0.18898"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.85465"
                        y3="0.54961"
                        z3="-1.29112"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.20937"
                        y3="-0.38239"
                        z3="1.3448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.09073"
                        y3="-1.35407"
                        z3="-0.14101"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.4424"
                        y3="0.39614"
                        z3="-1.38571"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.56588"
                        y3="1.35704"
                        z3="0.09734"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.80234"
                        y3="-1.3306"
                        z3="-0.33515"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.91805"
                        y3="-0.41515"
                        z3="1.08556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <formula concise="C 9 H 20 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1097</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/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,9,4,5,11,8,3,2,1/E:(1,2)(5,6)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/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-25643.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=000056133-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000056133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000052 0.000014 0.008259 0.002706</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">-2.395172e-07</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">616.2569716381</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="N"
                                 id="a1"
                                 x3="-0.576894"
                                 y3="0.647088"
                                 z3="-0.1097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.726766"
                                 y3="-0.395516"
                                 z3="0.078444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.886971"
                                 y3="0.156594"
                                 z3="0.372856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.031648"
                                 y3="1.141987"
                                 z3="0.01416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.3435"
                                 y3="-1.164959"
                                 z3="-0.296406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.33342"
                                 y3="0.279397"
                                 z3="-0.063302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.862518"
                                 y3="-1.212048"
                                 z3="0.004552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.596969"
                                 y3="-0.141573"
                                 z3="0.329094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.90826"
                                 y3="0.481988"
                                 z3="-0.186718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.164193"
                                 y3="-0.312555"
                                 z3="0.237316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.485066"
                                 y3="0.319126"
                                 z3="-0.281603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.883614"
                                 y3="-0.006487"
                                 z3="1.483504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.796797"
                                 y3="1.58457"
                                 z3="-0.972917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.117157"
                                 y3="1.969657"
                                 z3="0.742451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.808417"
                                 y3="-2.056456"
                                 z3="0.077621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.153807"
                                 y3="-1.080474"
                                 z3="-1.384225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.874211"
                                 y3="0.479955"
                                 z3="-1.00574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.030194"
                                 y3="0.51406"
                                 z3="0.761495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.031469"
                                 y3="-1.61851"
                                 z3="1.020191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.411099"
                                 y3="-1.861382"
                                 z3="-0.700669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.450174"
                                 y3="1.643411"
                                 z3="0.124097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.652165"
                                 y3="-0.246409"
                                 z3="1.444669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.497617"
                                 y3="-1.166479"
                                 z3="-0.078355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.992035"
                                 y3="1.525128"
                                 z3="0.188976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.854647"
                                 y3="0.549611"
                                 z3="-1.29112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.209369"
                                 y3="-0.382392"
                                 z3="1.344802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.090729"
                                 y3="-1.354069"
                                 z3="-0.14101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.442397"
                                 y3="0.396141"
                                 z3="-1.385713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.565881"
                                 y3="1.357042"
                                 z3="0.09734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.802341"
                                 y3="-1.3306"
                                 z3="-0.335146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.918054"
                                 y3="-0.415146"
                                 z3="1.085555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,9,4,5,11,8,3,2,1/E:(1,2)(5,6)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.392069 0.000000 1.479779 7.639404 0.000000 2.507206 8.892574 1.552401 0.000000 2.537572 8.115525 1.550107 2.427344 0.000000 3.774763 10.083796 2.488057 1.563545 2.469875 0.000000 3.776872 9.624269 2.431381 2.496381 1.549261 1.565491 0.000000 1.480703 5.142191 2.502154 3.861809 3.175677 4.963862 4.597637 0.000000 2.491823 3.926998 3.850037 4.987849 4.560913 6.246186 6.017327 1.540901 0.000000 3.877766 2.568833 5.074715 6.368197 5.598762 7.526950 7.087872 2.574548 1.545468 0.000000 5.075485 1.477216 6.407620 7.567401 6.987993 8.821277 8.491675 3.962637 2.583690 1.553384 0.000000 2.161707 7.748769 1.122562 2.189965 2.172932 2.911338 2.748952 2.739380 4.172117 5.208360 6.616775 0.000000 2.559685 8.813468 2.162869 1.106958 2.867587 2.211806 3.148377 4.023984 4.896055 6.371589 7.423260 3.065839 0.000000 2.988024 9.178776 2.221971 1.105784 3.391694 2.232826 3.350120 4.292189 5.322718 6.702165 7.846447 2.444572 1.787011 0.000000 2.976724 7.716068 2.234038 3.424961 1.104978 3.442631 2.222092 3.084785 4.508576 5.271958 6.736495 2.486872 3.916324 4.285369 0.000000 2.663745 8.044377 2.165380 2.768649 1.107462 2.888737 2.205835 3.373984 4.513945 5.612506 6.873812 3.074138 2.772196 3.841106 1.791320 0.000000 4.392921 10.692176 3.305857 2.207605 3.100548 1.104929 2.215195 5.665853 6.831743 8.172466 9.388626 3.921305 2.353062 2.891820 4.123851 3.158922 0.000000 4.539665 10.816935 3.187267 2.224183 3.340147 1.104921 2.217178 5.681706 7.003019 8.252638 9.574248 3.270051 3.023614 2.403921 4.177928 3.926863 1.774433 0.000000 4.282952 9.879562 2.858130 3.103560 2.188236 2.206169 1.106923 4.907280 6.414757 7.354996 8.830655 2.725171 3.969460 3.713226 2.454016 3.097792 3.036143 2.369015 0.000000 4.619826 10.272881 3.405276 3.381433 2.218873 2.234996 1.104496 5.394340 6.759425 7.788692 9.169078 3.820920 3.815059 4.293453 2.723553 2.484438 2.406117 2.857259 1.778894 0.000000 1.031202 6.504913 2.082520 2.632018 3.412982 4.120103 4.451071 2.079591 2.647210 4.111237 5.125906 2.573888 2.591050 2.757099 3.941573 3.549218 4.711928 4.760073 4.926336 5.352825 0.000000 2.173703 5.257412 2.785392 4.188613 3.584562 5.235122 4.836193 1.121849 2.183978 2.787895 4.241577 2.547400 4.592662 4.428527 3.346573 4.070846 6.088755 5.773582 4.898905 5.731253 2.555481 0.000000 2.108218 5.288002 2.764123 4.218209 2.849473 5.042787 4.361161 1.107392 2.172349 2.817705 4.260057 3.074938 4.384253 4.855478 2.476728 2.956813 5.694499 5.838343 4.682281 4.996565 2.972335 1.786062 0.000000 2.731219 4.201108 4.117449 5.041304 5.125332 6.451889 6.465442 2.178012 1.111893 2.180222 2.809108 4.363749 4.928127 5.158273 5.223369 5.143163 7.047345 7.117706 6.845143 7.297948 2.445932 2.551541 3.090226 0.000000 2.705115 4.214532 4.113755 5.092204 4.642590 6.314485 6.121126 2.164390 1.107768 2.189602 2.826898 4.688537 4.775806 5.556148 4.699263 4.328227 6.735267 7.184395 6.685003 6.739517 2.917437 3.092596 2.501458 1.777974 0.000000 4.184638 2.818000 5.216116 6.560841 5.842973 7.701583 7.245425 2.813235 2.187599 1.110605 2.182825 5.108720 6.731626 6.776422 5.439340 6.057934 8.462444 8.308687 7.352761 8.027633 4.357322 2.562764 3.161292 2.540958 3.106765 0.000000 4.178166 2.813481 5.227204 6.613462 5.439739 7.602121 6.956220 2.812469 2.184360 1.110531 2.182550 5.403620 6.632543 7.096866 4.954067 5.396813 8.218982 8.381755 7.221082 7.539762 4.646844 3.112536 2.600643 3.099322 2.544533 1.779289 0.000000 5.185023 2.102399 6.573496 7.640503 7.047838 8.875661 8.572673 4.244646 2.804783 2.184097 1.107615 6.957940 7.347700 8.009488 6.872354 6.759460 9.324730 9.713619 9.036238 9.162428 5.269958 4.773865 4.439849 3.123865 2.594022 3.095510 2.537622 0.000000 5.195675 2.102254 6.569344 7.601027 7.365804 8.965751 8.811739 4.248743 2.812358 2.184463 1.107880 6.736219 7.443537 7.734374 7.230770 7.300050 9.544706 9.655899 9.144397 9.569809 5.024294 4.438865 4.790595 2.580956 3.151278 2.534150 3.095643 1.771447 0.000000 6.682568 1.025256 7.863748 9.180145 8.147617 10.266433 9.671554 5.380604 4.297834 2.885126 2.111795 8.008412 9.102205 9.571330 7.656427 8.028912 10.849727 11.043061 9.930944 10.233753 6.938991 5.555855 5.313471 4.790440 4.475865 3.231846 2.718654 2.436139 2.989866 0.000000 6.688896 1.025304 7.858323 9.147115 8.409834 10.339003 9.872346 5.381544 4.301392 2.883363 2.112281 7.822493 9.175227 9.350938 7.962926 8.467433 11.029402 10.992387 10.022244 10.581758 6.761389 5.280816 5.594669 4.470139 4.805270 2.721260 3.221770 2.990471 2.438358 1.694059 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H20N2</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="N"
                                 id="a1"
                                 x3="0.638893"
                                 y3="-0.679349"
                                 z3="-0.11819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.660451"
                                 y3="0.393921"
                                 z3="0.039613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.94987"
                                 y3="-0.188852"
                                 z3="0.361912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.091027"
                                 y3="-1.18375"
                                 z3="0.018565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.414217"
                                 y3="1.122269"
                                 z3="-0.322322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.396912"
                                 y3="-0.328062"
                                 z3="-0.065915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.93261"
                                 y3="1.166215"
                                 z3="-0.017758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.532561"
                                 y3="0.119954"
                                 z3="0.307593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.845266"
                                 y3="-0.504004"
                                 z3="-0.204126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.098723"
                                 y3="0.301369"
                                 z3="0.206598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.421038"
                                 y3="-0.330703"
                                 z3="-0.308154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.944238"
                                 y3="-0.012065"
                                 z3="1.470452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.856849"
                                 y3="-1.637416"
                                 z3="-0.963628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.170795"
                                 y3="-2.002747"
                                 z3="0.757238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.882177"
                                 y3="2.020718"
                                 z3="0.039202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.227097"
                                 y3="1.025223"
                                 z3="-1.409538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.939343"
                                 y3="-0.542672"
                                 z3="-1.004307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.090369"
                                 y3="-0.55567"
                                 z3="0.76364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.100647"
                                 y3="1.584413"
                                 z3="0.993258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.48605"
                                 y3="1.804317"
                                 z3="-0.729406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.507012"
                                 y3="-1.672129"
                                 z3="0.127519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.59031"
                                 y3="0.238795"
                                 z3="1.421634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.427446"
                                 y3="1.139295"
                                 z3="-0.112182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.934801"
                                 y3="-1.54204"
                                 z3="0.184165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.788962"
                                 y3="-0.585491"
                                 z3="-1.307458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.146589"
                                 y3="0.385069"
                                 z3="1.31301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.019499"
                                 y3="1.337793"
                                 z3="-0.184333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.375721"
                                 y3="-0.421528"
                                 z3="-1.411108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.507599"
                                 y3="-1.363489"
                                 z3="0.08333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.730652"
                                 y3="1.324162"
                                 z3="-0.385681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.854383"
                                 y3="0.42684"
                                 z3="1.045871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,9,4,5,11,8,3,2,1/E:(1,2)(5,6)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.2286264 0.2849885 0.2739623</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= 5671 NPrTT= 27786 LenC2= 5114 LenP2D= 17047.</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= 150 RedAO= T EigKep= 1.49D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 146 146 146 146 146 MxSgAt= 31 MxSgA2= 31.</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">-463.503763897921</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.585252589126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081488691204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.791250379834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205997790708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.791145098512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000105281322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793729056083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002583957571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793774653596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045597514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793779593382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004939786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793881919901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102326519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882010598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882053831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882069964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882070571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882070597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-463.793882070601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-463.793882071</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">4.612669380886e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.309642809342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.683250175443e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=65943043.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88168 IEndB=       88168 NGot=   402653184 MDV=   338431542</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431542 LenY=   338408601</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=  11325 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652720 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=65863862.</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= 11325 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 9.74D+01 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 3.14D+00 3.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 7.73D-03 1.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 1.54D-06 1.43D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 7.73D-11 8.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 2.38D-15 4.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 410 with 96 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 110.93 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">140.794 -1.534 100.886 -1.030 0.014 91.120</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">172.740 -2.658 163.142 -1.691 -0.368 157.873</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">PT996.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T17:53:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-13.96945 -13.96495 -9.91460 -9.91260 -9.90976 -9.88775 -9.88614 -9.88466 -9.88404 -9.88221 -9.87837 -0.81509 -0.79049 -0.73739 -0.69666 -0.63492 -0.62821 -0.59679 -0.54518 -0.52021 -0.49693 -0.49361 -0.44627 -0.43142 -0.42153 -0.41169 -0.39593 -0.38137 -0.37365 -0.35622 -0.34848 -0.33713 -0.33041 -0.30149 -0.29457 -0.29184 -0.28760 -0.28306 -0.27950 -0.27521 -0.27156 -0.26475 -0.16748 -0.16025</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">0.06488 0.06943 0.08630 0.09563 0.10217 0.10718 0.11457 0.12007 0.13067 0.13369 0.13507 0.15358 0.15802 0.16616 0.16831 0.17339 0.17544 0.18162 0.18627 0.18869 0.19719 0.20504 0.21396 0.22672 0.23626 0.23816 0.24246 0.25109 0.26248 0.26956 0.27986 0.28957 0.29272 0.30301 0.30528 0.31579 0.32111 0.32410 0.33679 0.34971 0.35115 0.36709 0.38834 0.39432 0.40606 0.42122 0.43254 0.44965 0.45177 0.45665 0.47264 0.47879 0.49410 0.50083 0.52417 0.52995 0.55285 0.59394 0.63852 0.65168 0.67508 0.69211 0.76981 0.82212 0.86045 0.87477 0.92726 0.93888 0.94550 0.95872 0.96090 0.97135 0.98450 0.99890 1.00530 1.01851 1.04463 1.05297 1.06287 1.10053 1.10811 1.12548 1.13465 1.15040 1.16039 1.18122 1.20877 1.21371 1.23065 1.27031 1.33151 1.38214 1.48528 1.49930 1.60901 22.47546 22.52382 22.59038 22.61541 22.62179 22.64865 22.67280 22.67930 22.69835 31.47521 31.55335</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.314533 -0.545743 -0.022493 -0.486181 -0.443258 -0.411602 -0.442652 -0.366105 -0.382271 -0.350967 -0.411258 0.186477 0.221566 0.201189 0.220483 0.207467 0.211292 0.209199 0.208105 0.208893 0.237111 0.171426 0.207372 0.174547 0.212765 0.181931 0.183700 0.208154 0.204790 0.260640 0.259955</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.077422 -0.025148 0.163985 -0.063425 -0.015307 0.008889 -0.025654 0.012693 0.005041 0.014664 0.001685</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">3.59998583e-01 2.54772131e-01 6.00779107e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40794159e+02 -1.53367003e+00 1.00886037e+02 -1.02988130e+00 1.36333157e-02 9.11196866e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0006 -0.0005 0.0003 6.6885 8.1092 19.8855 34.2272 43.8435 49.0866</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">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="87">34.1857 43.0930 48.9499 65.5616 91.3731 114.2110 145.8663 155.0948 202.5263 231.5700 259.9769 317.7514 421.3955 439.1956 481.0740 573.4115 607.7438 617.0835 688.6036 734.6591 766.8117 781.6191 805.0461 866.7790 892.2916 894.2688 939.2062 960.2163 980.1022 995.5276 1008.1891 1024.5550 1056.5609 1066.9690 1074.4322 1093.3602 1113.5013 1148.1454 1166.7180 1171.1865 1175.4736 1200.8263 1230.2433 1237.8871 1245.9098 1265.4815 1277.5709 1278.8365 1284.0808 1289.1956 1304.1635 1310.0491 1326.3959 1334.0486 1350.7327 1354.6833 1377.5844 1455.9674 1457.7827 1465.1846 1466.9257 1470.6932 1473.6926 1478.4413 1490.5313 1495.6301 1643.0976 2823.3836 2837.7198 2951.1916 2956.2604 2980.7532 2986.1087 2990.8065 2992.8950 2997.4716 3004.5532 3010.6202 3031.1185 3038.6150 3048.1009 3054.2194 3060.3507 3077.7521 3411.3306 3449.3898 3575.1480</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.1724 1.9222 1.6931 3.3944 3.1232 1.7357 2.3143 2.8148 2.4723 4.3463 1.0764 3.0023 2.3063 3.3180 2.1682 2.3427 2.1908 1.8400 1.5430 1.0721 1.1877 1.1453 1.7425 2.9650 1.3245 2.0558 1.6778 1.8944 1.3046 3.3949 1.2591 2.8111 3.0895 2.6092 2.3542 3.1359 2.2223 2.2910 1.8238 1.4818 1.6244 1.5245 1.3647 1.2590 1.2064 1.3147 1.2044 1.1757 1.1264 1.2663 1.3400 1.3556 1.4066 1.1745 1.5235 1.3763 1.4940 1.2408 1.0807 1.0819 1.0793 1.0925 1.0838 1.0906 1.0983 1.0897 1.0886 1.0810 1.0719 1.0619 1.0617 1.0607 1.0582 1.0595 1.0637 1.0954 1.0855 1.0651 1.1010 1.1017 1.1048 1.1007 1.1047 1.1049 1.0738 1.0445 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0022 0.0021 0.0024 0.0086 0.0154 0.0133 0.0290 0.0399 0.0597 0.1373 0.0429 0.1786 0.2413 0.3771 0.2956 0.4538 0.4768 0.4128 0.4311 0.3409 0.4115 0.4123 0.6654 1.3125 0.6213 0.9687 0.8720 1.0291 0.7384 1.9824 0.7540 1.7386 2.0320 1.7501 1.6012 2.2087 1.6234 1.7794 1.4627 1.1975 1.3224 1.2952 1.2169 1.1366 1.1033 1.2404 1.1582 1.1329 1.0942 1.2400 1.3429 1.3707 1.4580 1.2315 1.6377 1.4881 1.6705 1.5497 1.3531 1.3684 1.3684 1.3923 1.3867 1.4045 1.4376 1.4362 1.7316 5.0771 5.0858 5.4489 5.4670 5.5525 5.5592 5.5838 5.6140 5.7988 5.7736 5.6881 5.9598 5.9935 6.0476 6.0493 6.0957 6.1667 7.3624 7.3222 8.2632</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.1380 0.2228 2.4951 0.3969 1.6278 2.3282 0.0389 1.9019 2.5546 1.1802 59.1189 3.9990 23.2358 5.7704 2.0209 14.0701 78.6188 267.7079 68.0645 8.1369 5.4580 0.0053 1.8892 1.8859 0.5636 4.2507 6.0288 0.7356 1.7356 15.4408 0.2370 1.0014 7.4267 7.1446 1.7482 10.8766 2.6344 37.3421 1.4681 1.2526 18.6822 0.6487 9.4923 2.3762 3.1063 1.7132 2.4188 2.4139 0.4481 4.2677 0.3666 0.8182 0.1568 0.2149 53.4939 4.5158 1.0079 12.7254 0.0383 3.1000 0.4490 5.5404 10.1701 10.5314 6.7992 4.8399 31.8751 56.2644 141.8559 2.8468 45.8833 65.0343 14.5438 64.7187 34.5793 13.5216 22.7160 55.9790 7.3687 17.1397 129.8385 12.8831 22.8564 111.3055 2.6010 1.3989 0.0738</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">7 7 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">-0.01 0.07 -0.12 -0.03 -0.10 0.16 -0.02 0.03 -0.07 -0.03 -0.01 0.00 0.07 0.00 -0.06 0.01 -0.06 0.23 0.06 -0.04 0.05 0.00 0.09 -0.14 -0.01 0.06 -0.10 -0.01 0.03 -0.04 -0.02 -0.04 0.07 -0.06 0.03 -0.07 0.06 0.08 -0.07 -0.16 -0.07 -0.06 0.08 0.02 -0.11 0.14 -0.02 -0.07 0.22 -0.15 0.36 -0.18 -0.04 0.40 0.01 0.06 0.01 0.13 -0.13 0.02 -0.04 0.07 -0.14 0.01 0.12 -0.14 -0.01 0.07 -0.18 0.03 0.06 -0.09 -0.05 0.06 -0.10 0.06 0.07 -0.04 -0.08 0.02 -0.08 -0.11 -0.06 0.07 0.06 -0.04 0.10 -0.12 -0.12 0.15 0.05 -0.09 0.18 0.00 0.04 -0.02 -0.02 -0.07 0.05 -0.01 0.03 0.03 -0.02 -0.02 0.13 0.05 0.01 0.02 -0.01 -0.04 -0.15 0.03 -0.04 0.09 0.00 0.06 -0.06 0.00 0.04 -0.05 -0.01 0.02 -0.04 0.00 -0.03 0.02 -0.07 0.07 0.02 -0.08 -0.23 0.25 0.04 0.14 0.30 0.05 0.03 -0.02 0.10 0.00 0.01 -0.30 0.05 -0.34 0.24 -0.12 -0.39 -0.03 -0.23 0.18 0.08 0.08 0.24 -0.02 0.05 -0.01 -0.01 0.10 -0.07 0.00 0.05 -0.09 0.02 0.04 -0.04 -0.01 0.03 -0.05 0.02 0.06 -0.05 -0.04 0.01 -0.08 -0.04 -0.06 0.02 0.04 -0.03 0.04 -0.07 -0.08 0.03 0.02 -0.05 0.05 0.00 -0.03 -0.03 0.02 0.06 -0.03 0.00 -0.04 -0.01 0.01 0.00 -0.07 -0.02 0.01 0.07 0.00 0.03 -0.01 -0.02 0.02 0.07 0.01 -0.01 -0.05 0.00 -0.05 0.04 0.02 0.05 -0.08 -0.01 -0.06 0.12 0.00 -0.10 0.00 0.02 0.07 -0.10 0.02 -0.05 -0.13 -0.04 -0.02 0.12 -0.02 0.07 0.06 0.01 0.09 -0.02 0.00 -0.01 -0.02 -0.03 -0.04 0.10 -0.03 0.07 0.11 -0.01 -0.02 -0.02 0.04 0.07 -0.06 -0.01 -0.03 -0.13 -0.03 0.01 0.19 -0.01 -0.21 0.05 0.07 0.29 -0.10 0.00 -0.04 -0.32 -0.05 -0.35 0.15 -0.02 0.04 0.40 0.02 -0.06 -0.28 0.06 0.34 -0.03 0.03 -0.12 -0.07 0.06 0.16 0.14 -0.02 -0.02 -0.02 0.07 0.02 0.13 -0.06 -0.03 -0.07 0.01 0.11 0.05 -0.09 0.08 0.06 0.00 -0.13 -0.12 -0.01 -0.12 -0.10 0.04 -0.07 -0.03 -0.03 0.08 0.00 -0.11 0.05 -0.04 0.13 -0.13 0.19 0.11 0.13 0.25 -0.15 -0.05 -0.16 0.04 -0.11 -0.08 -0.04 0.15 0.02 0.08 0.16 0.01 -0.21 0.06 0.09 -0.07 0.14 0.13 0.06 -0.11 -0.02 -0.01 -0.10 -0.12 0.00 -0.14 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