<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028518</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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="-0.0184"
                        y3="-1.2523"
                        z3="-0.2438"/>
                  <atom elementType="N" id="a2" x3="0.6339" y3="1.4568" z3="0.0748"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.9568"
                        y3="-0.2849"
                        z3="-0.2661"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.3656"
                        y3="-0.7264"
                        z3="-0.4693"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6364"
                        y3="1.0457"
                        z3="-0.1096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2518"
                        y3="-0.8410"
                        z3="-0.0597"/>
                  <atom elementType="C" id="a7" x3="1.5721" y3="0.4897" z3="0.0968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0778"
                        y3="-1.0239"
                        z3="0.8482"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6835"
                        y3="2.1060"
                        z3="-0.1372"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2995"
                        y3="-1.9008"
                        z3="-0.0339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9814"
                        y3="0.9311"
                        z3="0.2997"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.9412"
                        y3="-0.0013"
                        z3="-1.0540"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.3619"
                        y3="-1.6431"
                        z3="-1.0732"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.5565"
                        y3="-1.8081"
                        z3="1.4080"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.0990"
                        y3="-1.3675"
                        z3="0.6551"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.1332"
                        y3="-0.1382"
                        z3="1.4882"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.4415"
                        y3="1.9386"
                        z3="0.6329"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2396"
                        y3="3.0889"
                        z3="0.0567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.1614"
                        y3="2.1557"
                        z3="-1.1206"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0246"
                        y3="-1.7495"
                        z3="-0.8396"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8207"
                        y3="-1.9080"
                        z3="0.9285"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.8536"
                        y3="-2.8915"
                        z3="-0.1742"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0361"
                        y3="2.0202"
                        z3="0.4039"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.3982"
                        y3="0.4921"
                        z3="1.2116"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.6029"
                        y3="0.6510"
                        z3="-0.5565"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14 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/C9H14N2/c1-5-9-8(4)10-6(2)7(3)11-9/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,10,9,4,7,6,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s2s6;s4;s5;s6;s7;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/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-30724.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=000028518.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000028518</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 6 5 7 4 5 8 12 13 9 7 10 11 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3479 1.3478 1.3478 1.3476 1.4903 1.3776 1.5269 1.095 1.0977 1.4904 1.3776 1.4905 1.4907 1.0955 1.0946 1.0941 1.0935 1.0958 1.0945 1.0944 1.0945 1.0954 1.0954 1.0945 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 5 1 1 4 3 3 3 8 8 12 2 2 3 1 1 7 2 2 6 4 4 4 14 14 15 5 5 5 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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="44">6 7 4 5 5 8 12 13 12 13 13 3 9 9 7 10 10 6 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">116.0623 116.072 116.5993 121.9666 121.4341 112.3953 111.9356 108.6156 110.156 108.2728 105.1297 121.9623 116.5949 121.4428 121.966 116.6057 121.4282 121.9707 116.6103 121.419 111.0039 110.1259 111.7529 108.0221 107.7379 108.0622 111.4114 110.5019 110.8363 107.0688 109.6978 107.1659 110.7732 110.7711 110.776 109.4349 107.4828 107.4881 110.7657 110.772 110.7691 107.4875 107.4881 109.444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 6 3 3 7 7 5 5 1 1 1 5 5 5 1 1 4 4 3 3 3 12 12 12 13 13 13 2 2 2 3 3 3 1 1 10 10 1 1 1 7 7 7 2 2 2 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">3 3 6 6 5 5 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">4 5 7 10 3 9 6 11 8 12 13 8 12 13 2 9 2 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 2 11 2 11 20 21 22 20 21 22 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">179.9862 -0.0157 0.0159 -179.9612 0.0128 -179.9433 -0.0127 179.9848 90.0012 -145.4072 -29.777 -89.9969 34.5947 150.2249 0.0015 179.9554 179.9995 -0.0466 -59.0421 -178.6233 61.2605 175.3912 55.81 -64.3062 60.9351 -58.6461 -178.7623 -121.927 -3.0308 115.6192 58.1167 177.0129 -64.3371 -0.0017 -179.9991 179.9743 -0.0231 119.1487 -119.2179 -0.032 -60.8286 60.8048 179.9907 0.0109 119.19 -119.1672 -179.9916 -60.8125 60.8303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4465 NPrTT= 22428 LenC2= 4291 LenP2D= 15033.</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= 138 RedAO= T EigKep= 7.54D-04 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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 7 out of a maximum of 128</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="69">0.00161 0.00412 0.00889 0.00892 0.00915 0.01653 0.01669 0.01718 0.02139 0.02373 0.02392 0.02463 0.04313 0.05088 0.05534 0.05652 0.06731 0.07248 0.07261 0.07423 0.07431 0.07459 0.09401 0.12776 0.15451 0.15961 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16029 0.16110 0.16286 0.16365 0.22097 0.24878 0.24997 0.25000 0.25010 0.25050 0.26339 0.28373 0.30302 0.33221 0.33385 0.33400 0.33881 0.34055 0.34171 0.34190 0.34191 0.34280 0.34295 0.34299 0.34306 0.34310 0.34323 0.34385 0.34543 0.34695 0.37887 0.45831 0.50931 0.51536 0.53938 0.55633 0.59268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.65556586D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00250462 0.00000330 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000282 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">2.58946 2.58331 2.59055 2.58495 2.86505 2.69804 2.93568 2.08843 2.08718 2.86056 2.70182 2.85648 2.85645 2.08647 2.08814 2.08953 2.08935 2.08055 2.09163 2.09170 2.09165 2.08047 2.08039 2.09169 2.09172 2.07321 2.07264 2.02899 2.10585 2.14789 1.95055 1.92963 1.88427 1.91364 1.90091 1.88317 2.10391 2.03592 2.14334 2.10472 2.04772 2.13074 2.10604 2.04610 2.13105 1.92199 1.93211 1.94600 1.89081 1.88595 1.88532 1.95270 1.90164 1.94661 1.90037 1.86875 1.89230 1.94746 1.94736 1.90726 1.86361 1.89803 1.89870 1.90729 1.94720 1.94684 1.89876 1.89851 1.86384 -3.11054 -0.00009 -0.00125 -3.13910 -0.00145 -3.13749 0.00011 3.14053 1.50759 -2.63877 -0.58251 -1.60203 0.53479 2.59105 0.00149 3.13717 3.10975 -0.03775 -1.02533 -3.11581 1.06803 3.11192 1.02144 -1.07791 1.05496 -1.03552 -3.13487 -2.19003 -0.08787 2.00042 0.95725 3.05942 -1.13548 0.00128 -3.13908 3.13895 -0.00141 2.09157 -2.10848 -0.00807 -1.04622 1.03691 3.13732 0.00119 2.10160 -2.09868 3.14159 -1.04119 1.04171</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">0.00006 0.00008 0.00001 0.00008 -0.00004 0.00007 -0.00008 0.00005 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00006 -0.00006 -0.00003 0.00002 0.00001 0.00008 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00003 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="118">0.00015 0.00009 0.00019 0.00010 -0.00020 -0.00007 -0.00019 0.00010 0.00018 -0.00005 0.00009 0.00001 0.00001 0.00006 0.00006 0.00008 -0.00003 0.00017 -0.00001 -0.00002 -0.00002 0.00013 0.00014 -0.00002 -0.00002 -0.00006 -0.00010 -0.00015 0.00005 0.00010 0.00005 0.00011 0.00019 0.00008 0.00005 -0.00050 0.00004 0.00005 -0.00010 0.00001 -0.00003 0.00002 0.00006 -0.00005 -0.00001 -0.00007 0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00006 -0.00021 0.00056 -0.00038 -0.00005 0.00010 -0.00001 0.00049 -0.00030 -0.00025 0.00001 -0.00003 0.00007 -0.00027 -0.00027 0.00049 -0.00047 -0.00024 0.00007 -0.00004 -0.00008 0.00002 -0.00010 0.00009 -0.00243 -0.00221 -0.00263 -0.00266 -0.00245 -0.00287 0.00025 0.00015 0.00049 0.00040 0.00003 0.00003 -0.00001 -0.00020 -0.00020 -0.00024 0.00033 0.00033 0.00029 -0.00214 -0.00243 -0.00287 -0.00204 -0.00234 -0.00278 0.00010 -0.00009 0.00021 0.00002 -0.00085 -0.00020 -0.00045 -0.00096 -0.00031 -0.00056 -0.00003 -0.00038 0.00026 0.00015 -0.00020 0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">0.00004 0.00002 -0.00007 0.00002 0.00007 0.00010 -0.00009 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00016 -0.00015 -0.00010 0.00002 0.00008 0.00023 -0.00022 -0.00011 0.00004 0.00001 0.00004 0.00011 -0.00013 0.00002 0.00010 -0.00010 0.00000 0.00007 -0.00009 0.00002 0.00010 0.00001 0.00001 0.00000 -0.00009 -0.00003 0.00004 0.00005 -0.00008 0.00018 -0.00014 -0.00004 -0.00001 0.00000 -0.00008 -0.00014 0.00008 0.00017 -0.00007 0.00007 -0.00008 0.00009 0.00014 -0.00015 -0.00049 -0.00032 -0.00035 -0.00043 -0.00035 -0.00013 -0.00031 0.00002 -0.00046 -0.00041 -0.00055 -0.00064 -0.00058 -0.00072 0.00069 0.00046 0.00087 0.00064 -0.00006 -0.00013 -0.00010 0.00004 -0.00003 0.00000 -0.00004 -0.00011 -0.00009 -0.00237 -0.00209 -0.00216 -0.00214 -0.00186 -0.00193 0.00069 0.00034 0.00077 0.00042 -0.00062 -0.00081 -0.00066 -0.00070 -0.00089 -0.00074 -0.00038 -0.00026 -0.00046 -0.00003 0.00008 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">0.00019 0.00011 0.00012 0.00012 -0.00013 0.00004 -0.00027 0.00010 0.00015 0.00000 0.00005 0.00002 0.00003 0.00005 0.00004 0.00006 -0.00009 0.00014 0.00000 -0.00003 -0.00005 0.00012 0.00012 -0.00002 -0.00005 -0.00022 -0.00025 -0.00024 0.00008 0.00018 0.00027 -0.00011 0.00009 0.00012 0.00006 -0.00046 0.00015 -0.00008 -0.00007 0.00011 -0.00013 0.00002 0.00013 -0.00014 0.00001 0.00004 0.00007 0.00004 0.00000 -0.00010 -0.00004 0.00000 0.00003 -0.00002 -0.00003 0.00042 -0.00042 -0.00006 0.00010 -0.00009 0.00034 -0.00022 -0.00008 -0.00006 0.00004 -0.00001 -0.00017 -0.00013 0.00033 -0.00096 -0.00056 -0.00028 -0.00047 -0.00043 -0.00012 -0.00041 0.00011 -0.00289 -0.00262 -0.00318 -0.00330 -0.00303 -0.00359 0.00094 0.00061 0.00136 0.00103 -0.00003 -0.00009 -0.00011 -0.00016 -0.00023 -0.00024 0.00029 0.00022 0.00021 -0.00450 -0.00452 -0.00503 -0.00418 -0.00420 -0.00471 0.00079 0.00025 0.00098 0.00044 -0.00148 -0.00101 -0.00111 -0.00166 -0.00120 -0.00129 -0.00041 -0.00064 -0.00019 0.00012 -0.00011 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">2.58965 2.58342 2.59067 2.58507 2.86492 2.69808 2.93541 2.08853 2.08733 2.86056 2.70187 2.85650 2.85647 2.08652 2.08817 2.08959 2.08927 2.08069 2.09163 2.09167 2.09160 2.08059 2.08051 2.09167 2.09167 2.07299 2.07239 2.02875 2.10593 2.14807 1.95082 1.92952 1.88436 1.91376 1.90097 1.88271 2.10406 2.03585 2.14326 2.10482 2.04759 2.13076 2.10617 2.04596 2.13105 1.92203 1.93217 1.94604 1.89081 1.88585 1.88528 1.95270 1.90168 1.94660 1.90034 1.86917 1.89188 1.94740 1.94747 1.90717 1.86396 1.89781 1.89862 1.90722 1.94725 1.94683 1.89859 1.89838 1.86418 -3.11150 -0.00065 -0.00153 -3.13957 -0.00188 -3.13761 -0.00030 3.14064 1.50470 -2.64139 -0.58569 -1.60533 0.53176 2.58746 0.00243 3.13778 3.11111 -0.03672 -1.02536 -3.11590 1.06792 3.11176 1.02121 -1.07815 1.05525 -1.03530 -3.13466 -2.19454 -0.09239 1.99539 0.95307 3.05522 -1.14019 0.00207 -3.13883 3.13993 -0.00097 2.09010 -2.10949 -0.00917 -1.04788 1.03571 3.13603 0.00078 2.10096 -2.09888 -3.14148 -1.04130 1.04204</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">0.000080 0.000025 0.008803 0.002505</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">-4.045099e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 6 5 7 4 5 8 12 13 9 7 10 11 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3703 1.367 1.3709 1.3679 1.5161 1.4277 1.5535 1.1052 1.1045 1.5137 1.4297 1.5116 1.5116 1.1041 1.105 1.1057 1.1056 1.101 1.1068 1.1069 1.1069 1.1009 1.1009 1.1069 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 5 1 1 4 3 3 3 8 8 12 2 2 3 1 1 7 2 2 6 4 4 4 14 14 15 5 5 5 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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="44">6 7 4 5 5 8 12 13 12 13 13 3 9 9 7 10 10 6 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">118.7862 118.7535 116.2527 120.6564 123.0653 111.7583 110.5598 107.9606 109.6434 108.9143 107.8976 120.5453 116.6497 122.8042 120.5913 117.3259 122.0825 120.6672 117.2327 122.1 110.1219 110.7015 111.4978 108.3353 108.0571 108.0207 111.8815 108.9562 111.5328 108.8834 107.0713 108.4205 111.5812 111.5756 109.2777 106.7771 108.7492 108.7874 109.2795 111.5666 111.5458 108.7911 108.7769 106.7904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 3 3 7 7 5 5 1 1 1 5 5 5 1 1 4 4 3 3 3 12 12 12 13 13 13 2 2 2 3 3 3 1 1 10 10 1 1 1 7 7 7 2 2 2 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 3 6 6 5 5 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">4 5 7 10 3 9 6 11 8 12 13 8 12 13 2 9 2 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 2 11 2 11 20 21 22 20 21 22 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-178.2209 -0.0054 -0.0714 -179.8572 -0.0832 -179.7649 0.0065 179.9391 86.3787 -151.1907 -33.3755 -91.7894 30.6412 148.4564 0.0852 179.7467 178.1754 -2.1631 -58.747 -178.5227 61.1936 178.2998 58.5241 -61.7596 60.4446 -59.3311 -179.6148 -125.4797 -5.0344 114.6157 54.8465 175.2918 -65.0582 0.0731 -179.8562 179.8485 -0.0808 119.8383 -120.8071 -0.4623 -59.944 59.4105 179.7553 0.0681 120.4129 -120.2458 -180.0004 -59.6556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0184"
                                 y3="-1.2523"
                                 z3="-0.2438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="0.6339" y3="1.4568" z3="0.0748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.9568"
                                 y3="-0.2849"
                                 z3="-0.2661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.3656"
                                 y3="-0.7264"
                                 z3="-0.4693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6364"
                                 y3="1.0457"
                                 z3="-0.1096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2518"
                                 y3="-0.8410"
                                 z3="-0.0597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.5721" y3="0.4897" z3="0.0968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.0778"
                                 y3="-1.0239"
                                 z3="0.8482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6835"
                                 y3="2.1060"
                                 z3="-0.1372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2995"
                                 y3="-1.9008"
                                 z3="-0.0339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9814"
                                 y3="0.9311"
                                 z3="0.2997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.9412"
                                 y3="-0.0013"
                                 z3="-1.0540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.3619"
                                 y3="-1.6431"
                                 z3="-1.0732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.5565"
                                 y3="-1.8081"
                                 z3="1.4080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.0990"
                                 y3="-1.3675"
                                 z3="0.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.1332"
                                 y3="-0.1382"
                                 z3="1.4882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.4415"
                                 y3="1.9386"
                                 z3="0.6329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2396"
                                 y3="3.0889"
                                 z3="0.0567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.1614"
                                 y3="2.1557"
                                 z3="-1.1206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.0246"
                                 y3="-1.7495"
                                 z3="-0.8396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.8207"
                                 y3="-1.9080"
                                 z3="0.9285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.8536"
                                 y3="-2.8915"
                                 z3="-0.1742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.0361"
                                 y3="2.0202"
                                 z3="0.4039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.3982"
                                 y3="0.4921"
                                 z3="1.2116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.6029"
                                 y3="0.6510"
                                 z3="-0.5565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2/c1-5-9-8(4)10-6(2)7(3)11-9/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,10,9,4,7,6,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s2s6;s4;s5;s6;s7;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.804679 0.000000 1.347945 2.383287 0.000000 2.415941 3.749588 1.490278 0.000000 2.383430 1.347839 1.377550 2.501970 0.000000 1.347764 2.383228 2.286867 3.642319 2.669724 0.000000 2.383330 1.347585 2.669651 4.159910 2.286746 1.377624 0.000000 3.256464 4.530865 2.507275 1.526939 3.340817 4.427547 4.947439 0.000000 3.749947 2.415936 2.502221 2.932242 1.490442 4.160144 3.642268 3.565299 0.000000 2.416044 3.749602 3.642601 4.830315 4.160180 1.490475 2.502136 5.519276 5.650611 0.000000 3.749857 2.416133 4.160313 5.650582 3.642683 2.502204 1.490681 6.390366 4.830379 2.931882 0.000000 3.280882 4.022634 2.153847 1.094970 2.701889 4.390328 4.683513 2.163963 2.619741 5.666890 6.146468 0.000000 2.516470 4.461177 2.114338 1.097747 3.336993 3.837887 4.625375 2.141892 3.923273 4.782803 6.087874 1.741110 0.000000 3.078849 4.755591 2.771604 2.175034 3.759530 4.194350 4.903516 1.095490 4.297668 5.066400 6.276933 3.077981 2.494283 0.000000 4.180023 5.542000 3.448776 2.163322 4.289277 5.423947 5.993519 1.094622 4.304368 6.457548 7.452646 2.475485 2.465865 1.772087 0.000000 3.734036 4.328137 2.799251 2.183345 3.191958 4.702993 4.946726 1.094136 3.127297 5.910819 6.320148 2.553113 3.069267 1.768497 1.771441 0.000000 4.101446 3.162545 2.820725 2.884932 2.146384 4.674006 4.300663 3.037703 1.093454 6.136994 5.525751 2.618882 3.968084 3.827763 3.698391 2.350125 0.000000 4.519695 2.484770 3.400985 4.012613 2.136860 4.654539 3.829243 4.573902 1.095781 6.118051 4.746787 3.698437 4.992800 5.247937 5.328579 4.006131 1.760614 0.000000 4.120157 3.119478 2.852676 2.961822 2.140057 4.664296 4.265752 3.850431 1.094502 6.126642 5.474056 2.294596 3.804383 4.718223 4.395491 3.607244 1.788952 1.762559 0.000000 3.140388 4.102674 4.280830 5.498919 4.663578 2.139261 2.828536 6.372947 6.125720 1.094447 2.912986 6.220365 5.392613 6.016961 7.288740 6.777421 6.756374 6.511288 6.498011 0.000000 3.140815 4.102777 4.281475 5.499794 4.664069 2.139270 2.828373 5.964929 6.126641 1.094493 2.912336 6.384771 5.562043 5.399461 6.946160 6.236536 6.524911 6.497313 6.747873 1.786862 0.000000 2.489218 4.522984 3.834209 4.751462 4.658950 2.140052 3.403703 5.371400 6.122700 1.095444 4.013575 5.667223 4.487443 4.808960 6.200303 5.934004 6.513767 6.736942 6.518445 1.765832 1.765928 0.000000 4.523134 2.489235 4.658931 6.122471 3.834135 3.403692 2.140102 6.844247 4.751292 4.013538 1.095440 6.476114 6.688796 6.851370 7.902485 6.625304 5.482992 4.420891 5.418161 3.969517 3.968924 5.085008 0.000000 4.102959 3.140751 4.664049 6.126300 4.281360 2.828496 2.139492 6.660998 5.499783 2.912796 1.094534 6.750139 6.554246 6.386544 7.744405 6.567570 6.043952 5.439334 6.254268 3.061335 2.484780 3.969254 1.765952 0.000000 4.102944 3.140512 4.663808 6.125996 4.281025 2.828524 2.139385 7.029241 5.498987 2.912670 1.094439 6.595320 6.411608 6.916982 8.053669 7.083691 6.293438 5.456114 5.984103 2.485352 3.060317 3.969321 1.765882 1.786989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8324615 0.8473336 0.6173657</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.93164 -9.89045 -9.88550 -9.88536 -9.88433 -9.88188 -0.91158 -0.83539 -0.75689 -0.69951 -0.67911 -0.65100 -0.61044 -0.57713 -0.55859 -0.52338 -0.48891 -0.42822 -0.41656 -0.39715 -0.38672 -0.38261 -0.37022 -0.36527 -0.35227 -0.34874 -0.34426 -0.33737 -0.32936 -0.32218 -0.30179 -0.29403 -0.27416 -0.23096 -0.22181 -0.18926</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.06755 -0.03485 0.08048 0.08779 0.09031 0.11359 0.11924 0.12195 0.12693 0.13727 0.14564 0.15460 0.15902 0.16116 0.16980 0.17570 0.18061 0.19683 0.20747 0.21267 0.21890 0.22542 0.22739 0.24518 0.25034 0.25384 0.25881 0.28831 0.28936 0.29245 0.29970 0.30663 0.32273 0.33045 0.34175 0.36447 0.37701 0.39299 0.40990 0.41512 0.41639 0.42063 0.44593 0.44882 0.45899 0.46609 0.48017 0.49592 0.49762 0.55524 0.59428 0.60474 0.61389 0.61536 0.63598 0.65140 0.73395 0.74568 0.75528 0.80858 0.83588 0.85644 0.88484 0.91922 0.95605 0.97963 1.00082 1.01068 1.01939 1.05202 1.07408 1.08250 1.10594 1.11730 1.13751 1.14396 1.16267 1.16865 1.18993 1.21838 1.23677 1.29807 1.36379 1.37423 1.43348 1.53933 22.36663 22.41580 22.58974 22.62691 22.63627 22.64050 22.67305 22.71907 22.73041 31.52092 31.59085</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-13.99764 -13.99733 -9.93559 -9.93517 -9.93484 -9.93164 -9.89045 -9.88550 -9.88536 -9.88433 -9.88188 -0.91158 -0.83539 -0.75689 -0.69951 -0.67911 -0.65100 -0.61044 -0.57713 -0.55859 -0.52338 -0.48891 -0.42822 -0.41656 -0.39715 -0.38672 -0.38261 -0.37022 -0.36527 -0.35227 -0.34874 -0.34426 -0.33737 -0.32936 -0.32218 -0.30179 -0.29403 -0.27416 -0.23096 -0.22181 -0.18926 -0.06755 -0.03485 0.08048 0.08779 0.09031 0.11359 0.11924 0.12195 0.12693 0.13727 0.14564 0.15460 0.15902 0.16116 0.16980 0.17570 0.18061 0.19683 0.20747 0.21267 0.21890 0.22542 0.22739 0.24518 0.25034 0.25384 0.25881 0.28831 0.28936 0.29245 0.29970 0.30663 0.32273 0.33045 0.34175 0.36447 0.37701 0.39299 0.40990 0.41512 0.41639 0.42063 0.44593 0.44882 0.45899 0.46609 0.48017 0.49592 0.49762 0.55524 0.59428 0.60474 0.61389 0.61536 0.63598 0.65140 0.73395 0.74568 0.75528 0.80858 0.83588 0.85644 0.88484 0.91922 0.95605 0.97963 1.00082 1.01068 1.01939 1.05202 1.07408 1.08250 1.10594 1.11730 1.13751 1.14396 1.16267 1.16865 1.18993 1.21838 1.23677 1.29807 1.36379 1.37423 1.43348 1.53933 22.36663 22.41580 22.58974 22.62691 22.63627 22.64050 22.67305 22.71907 22.73041 31.52092 31.59085</array>
                     <matrix cols="138"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">1.15977 0.83022 0.89173 0.75221 0.95534 1.15520 0.82196 -0.11728 0.26818 0.26834 1.15978 0.83021 0.89273 0.75375 0.95573 1.15470 0.81957 -0.10002 0.26363 0.27080 1.17432 0.81394 0.76832 0.33952 0.91890 0.90803 0.77769 -0.13817 0.13026 0.20799 1.17418 0.81416 0.72382 0.67494 0.88014 0.94083 0.89002 0.11225 0.16744 0.12729 1.17433 0.81394 0.76774 0.32541 0.88802 0.93604 0.77771 -0.01141 0.06564 0.21212 1.17432 0.81400 0.76861 0.32125 0.88979 0.93490 0.77920 -0.03928 0.06443 0.20624 1.17433 0.81400 0.76843 0.32387 0.91292 0.90968 0.78005 -0.07911 0.12015 0.20229 1.17422 0.81436 0.72868 0.66876 0.91556 0.92706 0.87830 0.20928 0.23854 0.14328 1.17414 0.81425 0.72620 0.70595 0.92048 0.91324 0.92693 0.19989 0.22022 0.20489 1.17414 0.81427 0.72668 0.70708 0.92040 0.91413 0.92560 0.18866 0.21118 0.20465 1.17414 0.81427 0.72668 0.70667 0.88952 0.94600 0.92409 0.15960 0.23961 0.20280 0.51883 0.26899 0.51402 0.25086 0.51313 0.24746 0.51559 0.25883 0.51646 0.26985 0.51362 0.25781 0.51018 0.23120 0.51241 0.25582 0.51213 0.26308 0.51208 0.26338 0.50993 0.23362 0.50987 0.23349 0.51207 0.26337 0.51210 0.26335</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0222 -0.1121 0.0415</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1216</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.9630 -71.5461 -66.7102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3260 0.7773 -0.9377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4435 -6.1396 -1.3038 -3.3260 0.7773 -0.9377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.3172 0.8479 -4.4063 -0.9335 -1.6533 -3.2614 3.3142 0.4963 -0.8490 -0.0359</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1678.3527 -781.8760 -158.2306 20.8627 7.7817 -4.7718 1.9980 8.8687 1.0658 -404.5817 -301.0798 -156.0477 3.7676 3.0830 -3.0229</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="-0.035426"
                                 y3="-1.240464"
                                 z3="-0.258495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.641431"
                                 y3="1.481773"
                                 z3="0.059887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.003321"
                                 y3="-0.271322"
                                 z3="-0.298674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.429022"
                                 y3="-0.754462"
                                 z3="-0.479144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.662026"
                                 y3="1.105555"
                                 z3="-0.136875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.264103"
                                 y3="-0.86516"
                                 z3="-0.060651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.606897"
                                 y3="0.513571"
                                 z3="0.099829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.091209"
                                 y3="-1.114887"
                                 z3="0.879145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.690268"
                                 y3="2.215702"
                                 z3="-0.178328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.305048"
                                 y3="-1.96064"
                                 z3="-0.025394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.032447"
                                 y3="0.966808"
                                 z3="0.317123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.035564"
                                 y3="0.010792"
                                 z3="-0.996687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.40492"
                                 y3="-1.656392"
                                 z3="-1.1162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.507797"
                                 y3="-1.901283"
                                 z3="1.389321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.119347"
                                 y3="-1.489415"
                                 z3="0.725281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.1436"
                                 y3="-0.237395"
                                 z3="1.549894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.50611"
                                 y3="2.049075"
                                 z3="0.549047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.194845"
                                 y3="3.17094"
                                 z3="0.054548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.158156"
                                 y3="2.298952"
                                 z3="-1.177956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.06302"
                                 y3="-1.827786"
                                 z3="-0.821015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.851089"
                                 y3="-1.972422"
                                 z3="0.937325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.812127"
                                 y3="-2.93506"
                                 z3="-0.16539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.054596"
                                 y3="2.063265"
                                 z3="0.413351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.466555"
                                 y3="0.519765"
                                 z3="1.231933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.686297"
                                 y3="0.66979"
                                 z3="-0.525176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2/c1-5-9-8(4)10-6(2)7(3)11-9/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,10,9,4,7,6,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s2s6;s4;s5;s6;s7;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.823133 0.000000 1.370281 2.430457 0.000000 2.452383 3.836533 1.516119 0.000000 2.431301 1.370860 1.427743 2.588259 0.000000 1.367030 2.431120 2.355952 3.718408 2.756719 0.000000 2.429458 1.367895 2.754651 4.269867 2.356796 1.429742 0.000000 3.263098 4.620220 2.541286 1.553495 3.444356 4.462547 5.033032 0.000000 3.832755 2.456057 2.582957 3.075406 1.513746 4.270113 3.721010 3.764798 0.000000 2.459839 3.824278 3.724753 4.906340 4.268197 1.511584 2.573872 5.536522 5.781675 0.000000 3.822987 2.459333 4.266099 5.781389 3.724849 2.574074 1.511566 6.492187 4.910117 3.035849 0.000000 3.333376 4.098833 2.167215 1.105151 2.751630 4.486713 4.796622 2.188377 2.709458 5.775127 6.281785 0.000000 2.554047 4.528965 2.133366 1.104491 3.409562 3.898970 4.720398 2.178445 4.047647 4.844195 6.204882 1.786476 0.000000 3.043780 4.809377 2.787391 2.193756 3.844115 4.171714 4.942168 1.104115 4.480563 5.016813 6.330076 3.102838 2.519562 0.000000 4.208111 5.651170 3.498836 2.201816 4.407976 5.476213 6.098608 1.104994 4.521596 6.485246 7.572832 2.527920 2.521546 1.790999 0.000000 3.733251 4.416120 2.828276 2.212459 3.287387 4.734531 5.023332 1.105731 3.334158 5.927805 6.411972 2.560926 3.109222 1.788450 1.788749 0.000000 4.192549 3.235448 2.891582 2.987129 2.182055 4.804061 4.413207 3.234495 1.105639 6.289280 5.648071 2.612319 4.063714 4.038737 3.892879 2.576050 0.000000 4.571951 2.495040 3.465634 4.149314 2.141578 4.727557 3.861790 4.758621 1.100980 6.211985 4.774636 3.805244 5.112541 5.406747 5.542699 4.201244 1.795140 0.000000 4.228339 3.168236 2.951794 3.144049 2.178635 4.792893 4.358434 4.093476 1.106845 6.276361 5.563473 2.457311 3.963515 4.935092 4.671221 3.852962 1.779339 1.790921 0.000000 3.203396 4.194433 4.385265 5.606374 4.790460 2.177362 2.906923 6.424431 6.273483 1.106882 3.017622 6.372124 5.478584 5.993746 7.354721 6.831742 6.922596 6.624446 6.664687 0.000000 3.209006 4.193323 4.390662 5.600838 4.792685 2.177272 2.903373 6.004137 6.277658 1.106854 3.009421 6.505861 5.651768 5.378385 6.990367 6.270715 6.709902 6.603261 6.914592 1.776962 0.000000 2.508740 4.574898 3.878145 4.779204 4.738018 2.143778 3.464898 5.333553 6.228746 1.100937 4.116621 5.733167 4.508051 4.706120 6.169730 5.897358 6.633188 6.809808 6.647052 1.794613 1.795019 0.000000 4.573210 2.507277 4.735396 6.229463 3.877272 3.464999 2.143754 6.934590 4.784042 4.116569 1.100895 6.579583 6.780981 6.900028 8.011510 6.708383 5.562380 4.406068 5.455327 4.082157 4.074646 5.182849 0.000000 4.193287 3.206318 4.790445 6.269710 4.388846 2.905096 2.177159 6.767630 5.608731 3.013698 1.106876 6.892268 6.687571 6.448188 7.863804 6.660971 6.203052 5.490320 6.372632 3.144587 2.583909 4.077432 1.795043 0.000000 4.191827 3.205125 4.788478 6.279151 4.387321 2.904975 2.176911 7.147852 5.605141 3.012772 1.106891 6.770526 6.547012 6.974419 8.194748 7.195582 6.434461 5.515196 6.102288 2.591115 3.133332 4.078835 1.794897 1.777140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7081255 0.8248897 0.5933888</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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4465 NPrTT= 22428 LenC2= 4280 LenP2D= 14897.</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= 138 RedAO= T EigKep= 9.55D-04 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25.</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">-459.977375701064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.068133590760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090757889696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.222948826865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154815236106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.222304255089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000644571777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.224758353299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002454098211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225073081190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314727890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225081833075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008751885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225083653026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001819952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225224985368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141332342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225225088442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225225138884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225225286192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225225290774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225225290904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225225290936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.225225290939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-460.225225291</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.587667979773e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.300304900709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.659432481413e+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=47418840.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77664 IEndB=       77664 NGot=  4160749568 MDV=  4114673469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4114673469 LenY=  4114653984</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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.74346219e-03 -4.41195668e-02 1.63412487e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003560711 -0.011770757 -0.001707232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080591 0.012193873 0.001597206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020029516 -0.023360400 -0.008548438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007283806 -0.009024337 -0.008993597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005436302 0.034110271 0.003838956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003810785 -0.036758799 -0.001721231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020580315 0.029790566 0.005024161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004083085 -0.001558238 0.004682531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128861 0.011489956 0.000979727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001627362 -0.008474676 -0.000597676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005185698 0.006796266 0.001048220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002669563 0.007083215 -0.001126784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002586960 -0.005201946 -0.001798325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003240904 -0.004134620 0.002327962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006715188 -0.002044598 0.000293867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001077487 0.005784734 0.004830049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008330095 -0.001581211 0.001989959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004329420 0.002293918 0.000663131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007061443 0.000185994 -0.004854313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008477400 0.000848846 -0.002676842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007610689 0.000215216 0.004620224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004174193 -0.002235281 -0.000676903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680493 0.003961679 0.000031517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006388701 -0.004622827 0.004032763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007311918 -0.003986842 -0.003258932</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036758799</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009352483</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">1</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">-460.236799402019</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236833342711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033940692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236833114720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000227991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236833445522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236833459397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236833463375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236833463443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236833463476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236833463475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-460.236833463</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">4.579041351303e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.275300414168e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.540141407849e+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=47418840.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77664 IEndB=       77664 NGot=  4160749568 MDV=  4114673469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4114673469 LenY=  4114653984</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=   9591 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"/>
                  </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="138">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-13.999936 -13.999681 -9.944085 -9.943997 -9.943841 -9.940473 -9.897883 -9.892108 -9.891935 -9.891132 -9.886491 -0.892212 -0.822610 -0.743974 -0.691509 -0.672551 -0.647371 -0.606678 -0.569746 -0.550740 -0.522389 -0.477408 -0.419990 -0.405813 -0.393783 -0.383984 -0.376665 -0.367860 -0.360336 -0.352017 -0.348219 -0.345613 -0.338910 -0.330983 -0.316912 -0.304623 -0.298229 -0.270058 -0.228600 -0.216801 -0.186501 -0.067907 -0.045652 0.068860 0.083317 0.089466 0.111144 0.114093 0.119104 0.124306 0.134970 0.141013 0.148654 0.151739 0.158153 0.165101 0.172147 0.176397 0.191263 0.196738 0.202310 0.214179 0.216169 0.218953 0.242480 0.248193 0.252681 0.257477 0.275659 0.283215 0.284939 0.291021 0.299332 0.314837 0.318693 0.326312 0.349332 0.356660 0.375523 0.399527 0.403059 0.407555 0.412998 0.414458 0.432094 0.438909 0.450627 0.465862 0.479965 0.485861 0.550226 0.558931 0.580755 0.600924 0.614261 0.618392 0.644769 0.725580 0.731468 0.758467 0.797414 0.826751 0.852321 0.880586 0.907820 0.940720 0.963968 0.997620 1.002128 1.013437 1.043921 1.064160 1.084278 1.101550 1.111927 1.128664 1.135125 1.142110 1.148646 1.180209 1.200063 1.227569 1.290456 1.343370 1.359471 1.403500 1.536467 22.360381 22.417232 22.582953 22.618625 22.622373 22.628934 22.657830 22.683166 22.689845 31.511748 31.585501</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="138">22.045620 22.045563 15.956651 15.955590 15.954597 15.954994 15.956769 15.955310 15.955473 15.955318 15.957807 1.771655 2.071459 1.536104 1.430062 1.454330 1.485612 1.529735 1.548925 1.568909 1.594704 1.374818 1.123632 1.009004 1.245326 1.020116 1.028440 1.252215 1.027003 1.126115 1.163517 1.118290 1.169181 1.260517 1.224641 1.310249 1.181598 1.519771 1.928189 1.286716 1.897543 1.856458 1.542160 1.833277 1.077626 1.161347 1.084907 1.097863 1.053093 1.025769 1.294898 0.930661 1.061495 1.011755 1.074485 0.931242 1.050865 1.273562 1.202500 1.399162 1.436592 1.138507 1.031382 1.106433 1.460965 1.142696 1.361430 1.131109 1.872257 1.813319 1.602336 1.402175 1.802459 1.619749 1.664342 1.771355 2.074020 2.124140 1.239462 1.735576 1.975891 2.693545 2.666235 1.561079 2.143831 1.541175 2.549630 2.336678 2.011333 1.595821 1.836765 3.551492 3.621888 1.913877 1.931897 1.851635 2.074891 2.130310 2.134391 2.054295 2.462595 2.609100 3.093734 2.988873 3.052262 2.430494 3.073565 2.815257 2.687469 2.742299 2.783168 2.750106 2.627524 2.592449 2.611356 2.655207 2.703883 2.578775 2.640047 2.694084 2.714700 2.662972 2.647667 2.631826 3.540275 3.089911 4.221708 57.415252 57.419657 57.407614 57.389100 57.409851 57.395399 57.389150 57.379805 57.383886 80.070067 80.066307</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.579041351303D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT722.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 21:45:49 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.014323 -0.000880 0.099193 -0.505070 0.050453 0.086523 0.073409 -0.698036 -0.806187 -0.786789 -0.783385 0.212171 0.235110 0.239403 0.225580 0.213684 0.228568 0.258618 0.231774 0.224788 0.224547 0.256448 0.256644 0.224560 0.224552</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="36">-9.94047 -9.89788 -9.89211 -9.89194 -9.89113 -9.88649 -0.89221 -0.82261 -0.74397 -0.69151 -0.67255 -0.64737 -0.60668 -0.56975 -0.55074 -0.52239 -0.47741 -0.41999 -0.40581 -0.39378 -0.38398 -0.37667 -0.36786 -0.36034 -0.35202 -0.34822 -0.34561 -0.33891 -0.33098 -0.31691 -0.30462 -0.29823 -0.27006 -0.22860 -0.21680 -0.18650</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.06791 -0.04565 0.06886 0.08332 0.08947 0.11114 0.11409 0.11910 0.12431 0.13497 0.14101 0.14865 0.15174 0.15815 0.16510 0.17215 0.17640 0.19126 0.19674 0.20231 0.21418 0.21617 0.21895 0.24248 0.24819 0.25268 0.25748 0.27566 0.28322 0.28494 0.29102 0.29933 0.31484 0.31869 0.32631 0.34933 0.35666 0.37552 0.39953 0.40306 0.40756 0.41300 0.41446 0.43209 0.43891 0.45063 0.46586 0.47996 0.48586 0.55023 0.55893 0.58076 0.60092 0.61426 0.61839 0.64477 0.72558 0.73147 0.75847 0.79741 0.82675 0.85232 0.88059 0.90782 0.94072 0.96397 0.99762 1.00213 1.01344 1.04392 1.06416 1.08428 1.10155 1.11193 1.12866 1.13513 1.14211 1.14865 1.18021 1.20006 1.22757 1.29046 1.34337 1.35947 1.40350 1.53647 22.36038 22.41723 22.58295 22.61862 22.62237 22.62893 22.65783 22.68317 22.68985 31.51175 31.58550</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-13.99994 -13.99968 -9.94408 -9.94400 -9.94384 -9.94047 -9.89788 -9.89211 -9.89194 -9.89113 -9.88649 -0.89221 -0.82261 -0.74397 -0.69151 -0.67255 -0.64737 -0.60668 -0.56975 -0.55074 -0.52239 -0.47741 -0.41999 -0.40581 -0.39378 -0.38398 -0.37667 -0.36786 -0.36034 -0.35202 -0.34822 -0.34561 -0.33891 -0.33098 -0.31691 -0.30462 -0.29823 -0.27006 -0.22860 -0.21680 -0.18650 -0.06791 -0.04565 0.06886 0.08332 0.08947 0.11114 0.11409 0.11910 0.12431 0.13497 0.14101 0.14865 0.15174 0.15815 0.16510 0.17215 0.17640 0.19126 0.19674 0.20231 0.21418 0.21617 0.21895 0.24248 0.24819 0.25268 0.25748 0.27566 0.28322 0.28494 0.29102 0.29933 0.31484 0.31869 0.32631 0.34933 0.35666 0.37552 0.39953 0.40306 0.40756 0.41300 0.41446 0.43209 0.43891 0.45063 0.46586 0.47996 0.48586 0.55023 0.55893 0.58076 0.60092 0.61426 0.61839 0.64477 0.72558 0.73147 0.75847 0.79741 0.82675 0.85232 0.88059 0.90782 0.94072 0.96397 0.99762 1.00213 1.01344 1.04392 1.06416 1.08428 1.10155 1.11193 1.12866 1.13513 1.14211 1.14865 1.18021 1.20006 1.22757 1.29046 1.34337 1.35947 1.40350 1.53647 22.36038 22.41723 22.58295 22.61862 22.62237 22.62893 22.65783 22.68317 22.68985 31.51175 31.58550</array>
                        <matrix cols="138"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="138">-0.01354 0.59285 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07006 0.08415 -0.00257 0.02439 0.02299 -0.00882 0.02192 0.03077 0.03308 -0.00297 -0.00016 -0.00637 0.00715 0.01756 -0.01791 0.00131 0.00567 -0.00080 0.01699 0.00904 -0.00502 -0.00185 0.00177 0.00079 0.00214 -0.00411 0.00017 0.04036 0.00186 -0.03449 0.00026 -0.00033 -0.00043 -0.00113 -0.02334 0.01889 -0.01414 0.01543 0.01093 -0.03044 -0.00364 0.00804 -0.00478 -0.01084 0.01226 0.00737 -0.00295 -0.00161 -0.00465 -0.00266 -0.02435 -0.01981 0.00636 0.03458 -0.01945 0.00695 0.00252 0.01069 -0.03627 0.00297 -0.01084 0.01202 0.00217 -0.01611 0.00353 -0.01034 0.01956 0.00340 -0.00046 -0.00834 -0.02189 -0.01420 -0.00928 0.00363 0.00242 0.01185 0.00253 0.00459 0.00114 0.01464 0.03070 0.00615 0.00973 0.01495 0.01637 -0.01006 0.00923 0.00552 0.00411 -0.00286 0.00266 0.00192 0.01080 0.00006 -0.00025 -0.00249 0.00956 0.00812 0.00509 0.00644 -0.00536 -0.00460 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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  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">3   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">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </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="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="138">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">1.15979 0.83024 0.88900 0.76574 0.94393 1.15044 0.82091 -0.09951 0.28058 0.28051 1.15981 0.83024 0.89038 0.76589 0.94239 1.14990 0.81928 -0.08155 0.27688 0.28275 1.17443 0.81400 0.76650 0.39358 0.90145 0.88716 0.76353 -0.12156 0.10064 0.21355 1.17425 0.81419 0.72289 0.68710 0.86684 0.93196 0.88185 0.11297 0.17010 0.12679 1.17443 0.81402 0.76568 0.38062 0.86936 0.91644 0.76498 -0.01826 0.05026 0.21727 1.17442 0.81407 0.76726 0.36931 0.87338 0.91543 0.76547 -0.03626 0.05093 0.21087 1.17443 0.81407 0.76710 0.37218 0.89701 0.88887 0.76680 -0.07521 0.10310 0.20802 1.17427 0.81438 0.72733 0.68107 0.91149 0.91948 0.86560 0.21204 0.23435 0.14404 1.17419 0.81428 0.72506 0.71876 0.91380 0.90195 0.92094 0.20280 0.21288 0.21010 1.17419 0.81430 0.72521 0.72099 0.91329 0.90480 0.91921 0.19181 0.20578 0.20789 1.17419 0.81430 0.72527 0.72016 0.87837 0.94107 0.91747 0.15945 0.23753 0.20596 0.51462 0.27842 0.51048 0.25947 0.50945 0.25285 0.51133 0.26693 0.51119 0.27774 0.50839 0.26496 0.50721 0.23707 0.50713 0.26059 0.50691 0.26835 0.50695 0.26904 0.50701 0.23991 0.50696 0.23961 0.50694 0.26888 0.50691 0.26885</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.021631 -0.035952 0.106722 -0.488932 0.065199 0.095127 0.083639 -0.684050 -0.794744 -0.777467 -0.773757 0.206960 0.230049 0.237705 0.221737 0.211071 0.226653 0.255724 0.232278 0.224738 0.224007 0.253077 0.253434 0.224180 0.224234</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">7.01643765e-03 -5.24063040e-02 3.66804129e-02</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">0.0178 -0.1332 0.0932</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1636</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.0169 -71.1470 -67.4793</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6552 0.8825 -0.9349</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1975 -5.9326 -2.2649 -3.6552 0.8825 -0.9349</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.3223 -0.2552 -3.1849 -1.0077 -2.2331 -2.1206 3.2980 0.0798 -0.5834 0.2764</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1703.1137 -833.8050 -165.1613 12.4846 3.4633 -9.1186 7.2307 5.7180 6.2152 -418.7630 -310.8559 -166.6720 4.6770 3.0010 -4.5136</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">-460.2368335</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.228E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.578E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.0946501,-4.4107335,-1.6839166,-2.7175723,0.6561326,-0.6950502</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0070164 -0.0524063 0.0366804</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="-0.03542634"
                        y3="-1.24046416"
                        z3="-0.25849537">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000045958 -0.000147551 -0.000023129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018984 0.000141730 -0.000016280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000094045 0.000017160 -0.000009968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000037288 -0.000044116 0.000170104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000034792 0.000027433 0.000046782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000074762 0.000078694 -0.000011156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024778 -0.000100765 -0.000030505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000029014 0.000031830 -0.000128664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000040579 -0.000051627 0.000005274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000035984 0.000020294 0.000053144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024548 -0.000042372 -0.000005174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013106 0.000033550 -0.000044618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003129 -0.000016748 -0.000034453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000972 -0.000009719 0.000022462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014780 0.000001859 -0.000002905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006587 0.000005262 0.000024524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013596 -0.000010581 -0.000012688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013365 0.000031374 0.000004978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000024706 0.000022349 -0.000018431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020733 -0.000007507 -0.000009007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011266 -0.000002057 0.000002892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000022811 -0.000027983 0.000001268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003973 0.000032243 0.000003950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007792 0.000012123 0.000012244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016318 0.000005126 -0.000000643</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.64143107"
                        y3="1.48177334"
                        z3="0.0598871"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.00332119"
                        y3="-0.27132205"
                        z3="-0.29867355"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.4290219"
                        y3="-0.75446221"
                        z3="-0.47914389"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.66202609"
                        y3="1.1055549"
                        z3="-0.13687512"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.26410274"
                        y3="-0.86515969"
                        z3="-0.06065099"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.60689741"
                        y3="0.51357132"
                        z3="0.09982947"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.09120945"
                        y3="-1.11488656"
                        z3="0.87914502"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69026784"
                        y3="2.21570182"
                        z3="-0.1783278"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.30504764"
                        y3="-1.9606403"
                        z3="-0.02539357"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.03244736"
                        y3="0.96680751"
                        z3="0.31712271"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.03556416"
                        y3="0.01079179"
                        z3="-0.99668676"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.40492048"
                        y3="-1.65639211"
                        z3="-1.11620039"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.50779689"
                        y3="-1.90128311"
                        z3="1.3893214"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.11934681"
                        y3="-1.48941516"
                        z3="0.72528148"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.1436"
                        y3="-0.23739455"
                        z3="1.54989418"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.50611005"
                        y3="2.04907508"
                        z3="0.54904674"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.1948446"
                        y3="3.17094041"
                        z3="0.05454849"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.15815569"
                        y3="2.29895168"
                        z3="-1.17795565"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.06302039"
                        y3="-1.82778555"
                        z3="-0.82101534"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85108912"
                        y3="-1.97242242"
                        z3="0.93732477"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.81212693"
                        y3="-2.9350595"
                        z3="-0.16539003"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.05459638"
                        y3="2.06326535"
                        z3="0.41335084"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.46655507"
                        y3="0.51976458"
                        z3="1.23193256"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.68629739"
                        y3="0.6697896"
                        z3="-0.5251763"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1097</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14N2/c1-5-9-8(4)10-6(2)7(3)11-9/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,10,9,4,7,6,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s2s6;s4;s5;s6;s7;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028518</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14N2)]</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="-0.03543"
                        y3="-1.24046"
                        z3="-0.2585"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.64143"
                        y3="1.48177"
                        z3="0.05989"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.00332"
                        y3="-0.27132"
                        z3="-0.29867"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.42902"
                        y3="-0.75446"
                        z3="-0.47914"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.66203"
                        y3="1.10556"
                        z3="-0.13688"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2641"
                        y3="-0.86516"
                        z3="-0.06065"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6069"
                        y3="0.51357"
                        z3="0.09983"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.09121"
                        y3="-1.11489"
                        z3="0.87915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69027"
                        y3="2.2157"
                        z3="-0.17833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.30505"
                        y3="-1.96064"
                        z3="-0.02539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.03245"
                        y3="0.96681"
                        z3="0.31712"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.03556"
                        y3="0.01079"
                        z3="-0.99669"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.40492"
                        y3="-1.65639"
                        z3="-1.1162"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.5078"
                        y3="-1.90128"
                        z3="1.38932"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.11935"
                        y3="-1.48942"
                        z3="0.72528"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.1436"
                        y3="-0.2374"
                        z3="1.54989"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.50611"
                        y3="2.04908"
                        z3="0.54905"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.19485"
                        y3="3.17094"
                        z3="0.05455"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.15816"
                        y3="2.29895"
                        z3="-1.17796"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.06302"
                        y3="-1.82779"
                        z3="-0.82102"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85109"
                        y3="-1.97242"
                        z3="0.93733"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.81213"
                        y3="-2.93506"
                        z3="-0.16539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0546"
                        y3="2.06326"
                        z3="0.41335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.46656"
                        y3="0.51977"
                        z3="1.23193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.6863"
                        y3="0.66979"
                        z3="-0.52518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14 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/C9H14N2/c1-5-9-8(4)10-6(2)7(3)11-9/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,10,9,4,7,6,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s2s6;s4;s5;s6;s7;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/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-31426.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=000028518-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000028518</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000144 0.000042 0.050667 0.016602</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.909971e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">603.1453283254</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-0.035426"
                                 y3="-1.240464"
                                 z3="-0.258495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.641431"
                                 y3="1.481773"
                                 z3="0.059887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.003321"
                                 y3="-0.271322"
                                 z3="-0.298674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.429022"
                                 y3="-0.754462"
                                 z3="-0.479144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.662026"
                                 y3="1.105555"
                                 z3="-0.136875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.264103"
                                 y3="-0.86516"
                                 z3="-0.060651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.606897"
                                 y3="0.513571"
                                 z3="0.099829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.091209"
                                 y3="-1.114887"
                                 z3="0.879145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.690268"
                                 y3="2.215702"
                                 z3="-0.178328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.305048"
                                 y3="-1.96064"
                                 z3="-0.025394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.032447"
                                 y3="0.966808"
                                 z3="0.317123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.035564"
                                 y3="0.010792"
                                 z3="-0.996687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.40492"
                                 y3="-1.656392"
                                 z3="-1.1162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.507797"
                                 y3="-1.901283"
                                 z3="1.389321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.119347"
                                 y3="-1.489415"
                                 z3="0.725281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.1436"
                                 y3="-0.237395"
                                 z3="1.549894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.50611"
                                 y3="2.049075"
                                 z3="0.549047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.194845"
                                 y3="3.17094"
                                 z3="0.054548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.158156"
                                 y3="2.298952"
                                 z3="-1.177956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.06302"
                                 y3="-1.827786"
                                 z3="-0.821015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.851089"
                                 y3="-1.972422"
                                 z3="0.937325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.812127"
                                 y3="-2.93506"
                                 z3="-0.16539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.054596"
                                 y3="2.063265"
                                 z3="0.413351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.466555"
                                 y3="0.519765"
                                 z3="1.231933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.686297"
                                 y3="0.66979"
                                 z3="-0.525176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2/c1-5-9-8(4)10-6(2)7(3)11-9/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,10,9,4,7,6,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s2s6;s4;s5;s6;s7;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.823132 0.000000 1.370281 2.430456 0.000000 2.452384 3.836533 1.516119 0.000000 2.431301 1.370859 1.427743 2.588259 0.000000 1.367030 2.431120 2.355952 3.718409 2.756719 0.000000 2.429457 1.367894 2.754651 4.269866 2.356796 1.429741 0.000000 3.263097 4.620219 2.541286 1.553495 3.444356 4.462547 5.033032 0.000000 3.832755 2.456057 2.582957 3.075406 1.513746 4.270113 3.721010 3.764799 0.000000 2.459839 3.824278 3.724753 4.906340 4.268197 1.511584 2.573872 5.536522 5.781675 0.000000 3.822987 2.459333 4.266098 5.781389 3.724848 2.574075 1.511566 6.492187 4.910117 3.035849 0.000000 3.333376 4.098832 2.167215 1.105151 2.751630 4.486713 4.796622 2.188377 2.709458 5.775127 6.281785 0.000000 2.554047 4.528964 2.133365 1.104490 3.409561 3.898969 4.720396 2.178445 4.047647 4.844195 6.204881 1.786476 0.000000 3.043780 4.809376 2.787391 2.193756 3.844115 4.171714 4.942167 1.104114 4.480563 5.016814 6.330076 3.102838 2.519562 0.000000 4.208112 5.651169 3.498836 2.201816 4.407976 5.476214 6.098608 1.104995 4.521596 6.485246 7.572832 2.527920 2.521546 1.790999 0.000000 3.733251 4.416120 2.828277 2.212459 3.287387 4.734532 5.023332 1.105731 3.334158 5.927805 6.411972 2.560926 3.109221 1.788450 1.788749 0.000000 4.192549 3.235448 2.891582 2.987129 2.182055 4.804061 4.413207 3.234495 1.105639 6.289280 5.648071 2.612319 4.063714 4.038736 3.892879 2.576050 0.000000 4.571951 2.495040 3.465633 4.149313 2.141577 4.727557 3.861790 4.758621 1.100979 6.211985 4.774635 3.805243 5.112540 5.406747 5.542698 4.201244 1.795140 0.000000 4.228340 3.168237 2.951794 3.144049 2.178635 4.792894 4.358434 4.093476 1.106845 6.276361 5.563473 2.457311 3.963515 4.935092 4.671221 3.852963 1.779340 1.790921 0.000000 3.203396 4.194432 4.385265 5.606374 4.790460 2.177362 2.906923 6.424430 6.273483 1.106881 3.017623 6.372123 5.478584 5.993746 7.354721 6.831741 6.922596 6.624446 6.664687 0.000000 3.209006 4.193322 4.390662 5.600838 4.792685 2.177271 2.903373 6.004137 6.277658 1.106855 3.009421 6.505861 5.651767 5.378385 6.990367 6.270714 6.709902 6.603261 6.914592 1.776962 0.000000 2.508740 4.574898 3.878145 4.779204 4.738018 2.143779 3.464898 5.333553 6.228747 1.100938 4.116622 5.733167 4.508050 4.706120 6.169730 5.897358 6.633189 6.809808 6.647053 1.794612 1.795019 0.000000 4.573209 2.507276 4.735395 6.229462 3.877272 3.464999 2.143754 6.934590 4.784042 4.116568 1.100894 6.579582 6.780980 6.900027 8.011510 6.708383 5.562380 4.406068 5.455327 4.082157 4.074645 5.182849 0.000000 4.193287 3.206318 4.790445 6.269710 4.388846 2.905096 2.177160 6.767630 5.608731 3.013699 1.106876 6.892268 6.687571 6.448188 7.863804 6.660971 6.203052 5.490320 6.372633 3.144588 2.583910 4.077433 1.795043 0.000000 4.191827 3.205125 4.788477 6.279151 4.387321 2.904975 2.176911 7.147851 5.605140 3.012772 1.106891 6.770526 6.547011 6.974419 8.194748 7.195582 6.434461 5.515195 6.102288 2.591116 3.133331 4.078836 1.794896 1.777140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14N2</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="0.012739"
                                 y3="-1.227011"
                                 z3="-0.304135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.661212"
                                 y3="1.493874"
                                 z3="0.078412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.965235"
                                 y3="-0.267355"
                                 z3="-0.321411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.385859"
                                 y3="-0.760968"
                                 z3="-0.513216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.638296"
                                 y3="1.108809"
                                 z3="-0.127158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.308329"
                                 y3="-0.842926"
                                 z3="-0.097505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.636748"
                                 y3="0.535138"
                                 z3="0.095473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.043892"
                                 y3="-1.160254"
                                 z3="0.836195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.678086"
                                 y3="2.208823"
                                 z3="-0.142378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.360667"
                                 y3="-1.927999"
                                 z3="-0.088133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.057543"
                                 y3="0.997987"
                                 z3="0.323386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.000495"
                                 y3="0.009911"
                                 z3="-1.012541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.352505"
                                 y3="-1.647308"
                                 z3="-1.171386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.452166"
                                 y3="-1.952336"
                                 z3="1.327657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.068103"
                                 y3="-1.541765"
                                 z3="0.673547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.105269"
                                 y3="-0.299435"
                                 z3="1.527473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.491954"
                                 y3="2.016559"
                                 z3="0.580872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.192606"
                                 y3="3.163421"
                                 z3="0.112976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.147079"
                                 y3="2.310754"
                                 z3="-1.139756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.117003"
                                 y3="-1.76849"
                                 z3="-0.880407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.907053"
                                 y3="-1.956798"
                                 z3="0.874032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.877913"
                                 y3="-2.903939"
                                 z3="-0.251086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.068265"
                                 y3="2.092039"
                                 z3="0.445471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.496534"
                                 y3="0.534034"
                                 z3="1.227382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.71424"
                                 y3="0.727781"
                                 z3="-0.525699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1097</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2/c1-5-9-8(4)10-6(2)7(3)11-9/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,10,9,4,7,6,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s2s6;s4;s5;s6;s7;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7081255 0.8248897 0.5933889</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= 4465 NPrTT= 22428 LenC2= 4280 LenP2D= 14897.</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= 138 RedAO= T EigKep= 9.55D-04 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25.</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">-460.003922066506</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.085856634629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081934568124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.233455963231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147599328602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.232678034578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000777928654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236294228805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003616194227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236655066331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000360837526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236675899889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020833558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236678429721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002529832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236825554633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147124912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236825544806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236825721297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236825820553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236825824651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236825824832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236825824876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-460.236825824879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-460.236825825</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.579041736598e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.275300502404e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.540141745944e+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=47418796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77620 IEndB=       77620 NGot=   939524096 MDV=   893448041</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448041 LenY=   893428556</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=   9591 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523704 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=47348526.</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= 9591 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.47D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 8.17D+01 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.01D-01 4.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.25D-05 6.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 2.55D-09 7.49D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.51D-13 4.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.73D-16 2.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 341 with 78 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 111.05 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">149.180 -4.902 112.803 4.198 1.669 71.175</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">254.378 -9.973 211.582 14.062 8.283 115.478</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">PT860.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 21:49:47 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-13.99994 -13.99968 -9.94408 -9.94400 -9.94384 -9.94047 -9.89788 -9.89211 -9.89194 -9.89113 -9.88649 -0.89221 -0.82261 -0.74397 -0.69151 -0.67255 -0.64737 -0.60668 -0.56975 -0.55074 -0.52239 -0.47741 -0.41999 -0.40581 -0.39378 -0.38398 -0.37667 -0.36786 -0.36034 -0.35202 -0.34822 -0.34561 -0.33891 -0.33098 -0.31691 -0.30462 -0.29823 -0.27006 -0.22860 -0.21680 -0.18650</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.06791 -0.04565 0.06886 0.08332 0.08947 0.11114 0.11409 0.11911 0.12431 0.13497 0.14101 0.14865 0.15174 0.15815 0.16510 0.17215 0.17640 0.19126 0.19674 0.20231 0.21418 0.21617 0.21895 0.24248 0.24819 0.25268 0.25747 0.27566 0.28322 0.28494 0.29102 0.29934 0.31484 0.31870 0.32632 0.34933 0.35666 0.37552 0.39953 0.40308 0.40755 0.41300 0.41445 0.43209 0.43891 0.45063 0.46586 0.47997 0.48586 0.55022 0.55893 0.58076 0.60092 0.61427 0.61839 0.64477 0.72557 0.73147 0.75847 0.79741 0.82674 0.85232 0.88058 0.90782 0.94072 0.96397 0.99762 1.00213 1.01344 1.04392 1.06416 1.08428 1.10155 1.11193 1.12867 1.13512 1.14211 1.14865 1.18021 1.20007 1.22757 1.29046 1.34337 1.35947 1.40350 1.53646 22.36038 22.41723 22.58296 22.61862 22.62237 22.62893 22.65783 22.68317 22.68984 31.51175 31.58550</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.021638 -0.035965 0.106683 -0.488859 0.065228 0.095136 0.083667 -0.684059 -0.794758 -0.777480 -0.773779 0.206944 0.230036 0.237703 0.221732 0.211068 0.226654 0.255727 0.232280 0.224736 0.224008 0.253077 0.253439 0.224182 0.224238</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">-0.021638 -0.035965 0.106683 -0.051878 0.065228 0.095136 0.083667 -0.013555 -0.080097 -0.075659 -0.071920</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">7.62820123e-03 -5.31679556e-02 3.54288689e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49179746e+02 -4.90212917e+00 1.12802523e+02 4.19839033e+00 1.66878872e+00 7.11746697e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,10,9,4,7,6,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s2s6;s4;s5;s6;s7;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
