<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028622</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="-3.1825"
                        y3="0.8639"
                        z3="-0.1915"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.5458"
                        y3="0.7615"
                        z3="-0.5954"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1738"
                        y3="-0.4591"
                        z3="0.3876"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.6700"
                        y3="-0.4895"
                        z3="0.0236"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2567"
                        y3="0.1407"
                        z3="-0.6889"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2086"
                        y3="0.0980"
                        z3="-0.3353"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.4749"
                        y3="-1.1712"
                        z3="1.1306"/>
                  <atom elementType="C" id="a8" x3="1.7754" y3="1.1631" z3="0.3484"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9652"
                        y3="-1.0057"
                        z3="-0.6991"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1308"
                        y3="1.1237"
                        z3="0.6758"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.3205"
                        y3="-1.0451"
                        z3="-0.3716"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.9032"
                        y3="0.0196"
                        z3="0.3158"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.0358"
                        y3="0.0962"
                        z3="1.3257"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8431"
                        y3="-1.4856"
                        z3="0.5964"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.7734"
                        y3="-1.0799"
                        z3="-0.8975"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5310"
                        y3="1.1838"
                        z3="-0.8878"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4140"
                        y3="-0.3878"
                        z3="-1.6383"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.4631"
                        y3="-0.5839"
                        z3="2.0562"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.5187"
                        y3="-1.3440"
                        z3="0.8479"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.0475"
                        y3="-2.1538"
                        z3="1.3617"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6584"
                        y3="1.3264"
                        z3="-0.9323"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1816"
                        y3="2.0263"
                        z3="0.6353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5201"
                        y3="-1.8407"
                        z3="-1.2326"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.5845"
                        y3="1.9524"
                        z3="1.2117"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9220"
                        y3="-1.9051"
                        z3="-0.6512"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.9355"
                        y3="1.6995"
                        z3="-0.6788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5951"
                        y3="0.3554"
                        z3="-1.5295"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.9584"
                        y3="-0.0113"
                        z3="0.5710"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H16N2/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,10,11,8,9,3,5,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:28NNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s5;s5;s7;s7;s7;s1;s8;s9;s10;s11;s2;s2;s12;/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-31483.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=000028622.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000028622</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 4 21 26 27 4 5 13 14 7 15 6 16 17 8 9 18 19 20 10 22 11 23 12 24 12 25 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4256 1.4631 1.0185 1.0191 1.0198 1.5401 1.5361 1.0988 1.0985 1.5291 1.0989 1.508 1.0967 1.0979 1.3868 1.3867 1.0963 1.0951 1.0962 1.3949 1.0863 1.3949 1.0863 1.3947 1.0862 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 4 1 1 26 4 4 4 5 5 13 1 1 1 3 3 7 3 3 3 6 6 16 5 5 8 4 4 4 18 18 19 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 21 21 26 27 27 5 13 14 13 14 14 3 7 15 7 15 15 6 16 17 16 17 17 8 9 9 18 19 20 19 20 20 10 22 22 11 23 23 12 24 24 12 25 25 11 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">108.0712 108.581 110.2876 108.8295 109.5343 105.8476 114.9653 109.4966 108.5989 109.0249 108.5631 105.7925 110.9027 109.5392 109.9245 110.4309 107.4638 108.5277 113.8752 110.4345 109.4207 108.2089 109.1691 105.3768 119.4071 119.419 121.1739 111.5158 112.6555 110.3055 108.225 107.3389 106.5356 119.4164 121.138 119.4454 119.4076 121.1377 119.4545 119.9924 120.0076 120.0 120.0029 120.0025 119.9946 120.0068 119.9959 119.9972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">4 4 21 21 2 2 2 21 21 21 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 1 1 1 3 3 3 15 15 15 3 3 16 16 17 17 5 5 9 9 5 5 8 8 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">26 27 26 27 3 7 15 3 7 15 1 7 15 1 7 15 1 7 15 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 28 11 28 10 28 10 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">175.6747 -69.04 -64.6905 50.5948 176.8352 -61.0213 58.1411 58.2825 -179.574 -60.4116 -61.379 176.9989 58.791 61.7335 -59.8886 -178.0965 176.8058 55.1837 -63.0242 -177.2203 60.8022 -54.7544 59.4157 -62.5618 -178.1183 -55.3857 -177.3632 67.0803 -55.9953 65.9313 -175.1682 66.4298 -171.6436 -52.7431 -176.0155 -54.0889 64.8116 -89.9763 90.0006 33.2221 -146.8011 147.4197 -32.6035 179.9889 0.1321 0.0124 -179.8444 -179.9837 -0.1206 -0.0073 179.8559 -0.0103 -179.9633 179.849 -0.104 0.0 179.9573 -179.8655 0.0918 0.0032 -179.9773 179.9562 -0.0243 0.002 179.9825 -179.9553 0.0252</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">153</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5460 NPrTT= 27328 LenC2= 5050 LenP2D= 17198.</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= 152 RedAO= T EigKep= 1.03D-03 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 9 out of a maximum of 153</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="78">0.00193 0.00319 0.00352 0.00583 0.00665 0.00826 0.01413 0.01606 0.02157 0.02157 0.02158 0.02159 0.02179 0.02205 0.02216 0.02245 0.02623 0.03453 0.04118 0.04304 0.04706 0.04789 0.05352 0.05552 0.05724 0.06160 0.08648 0.09353 0.12426 0.12788 0.12962 0.15411 0.15582 0.15997 0.16000 0.16000 0.16000 0.16002 0.16046 0.16094 0.16465 0.17661 0.18597 0.21795 0.22000 0.22003 0.22566 0.23274 0.24170 0.25046 0.28835 0.29012 0.30269 0.31704 0.33676 0.33828 0.33882 0.33933 0.34039 0.34086 0.34177 0.34258 0.35163 0.35249 0.35259 0.35266 0.35272 0.37005 0.42323 0.42607 0.42984 0.44244 0.44591 0.45989 0.46490 0.46751 0.47689 0.49718</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00765936D-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">0.00184937 0.00000185 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000182 0.00000151 0.00000151</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">2.69060 2.81929 1.95165 1.92744 1.94239 2.92520 2.94340 2.09368 2.09173 2.90786 2.11699 2.87633 2.09477 2.09409 2.68161 2.68183 2.08882 2.08521 2.09024 2.67061 2.07418 2.67051 2.07413 2.67266 2.07144 2.67264 2.07143 2.07086 1.99317 1.97995 1.94967 1.98257 2.05994 2.01545 2.00073 1.89861 1.89155 1.91643 1.88905 1.86241 1.89801 1.91279 1.92748 1.94898 1.88787 1.88876 1.95762 1.91964 1.89097 1.90721 1.92137 1.86472 2.11042 2.10700 2.06513 1.92393 1.90982 1.93624 1.89254 1.90031 1.90029 2.11109 2.08275 2.08935 2.11140 2.08226 2.08951 2.09688 2.09259 2.09371 2.09657 2.09264 2.09397 2.08531 2.09886 2.09901 2.37264 -1.46993 -1.64932 0.79130 2.95750 -1.19071 0.88851 0.68127 2.81624 -1.38773 -1.25270 2.91758 0.84107 0.90000 -1.21291 2.99377 2.91859 0.80568 -1.27083 -3.07483 1.08197 -0.95043 1.06524 -1.06114 -3.09354 -0.96156 -3.08794 1.16284 -1.15754 0.92229 3.01934 0.94675 3.02658 -1.15956 3.02273 -1.18062 0.91642 -1.55669 1.54606 0.57678 -2.60366 2.61957 -0.56086 3.10211 -0.04229 -0.00155 3.13723 -3.10224 0.04433 0.00150 -3.13512 0.00034 3.13854 -3.13843 -0.00024 -0.00024 -3.13775 3.13636 -0.00115 0.00095 3.13884 -3.13724 0.00064 -0.00101 -3.13889 3.13650 -0.00138</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">0.00008 -0.00006 -0.00009 -0.00002 -0.00009 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00000 -0.00008 -0.00007 0.00006 0.00005 0.00001 -0.00007 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00003 -0.00002 -0.00003 0.00003 -0.00006 -0.00001 0.00002 0.00000 -0.00001 0.00006 0.00002 0.00001 -0.00004 -0.00011 0.00003 -0.00001 -0.00008 0.00005 0.00013 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00042 -0.00046 -0.00049 -0.00053 0.00022 0.00018 0.00022 0.00030 0.00027 0.00030 0.00041 0.00045 0.00044 0.00044 0.00048 0.00048 0.00046 0.00050 0.00049 0.00032 0.00036 0.00029 0.00028 0.00032 0.00025 0.00025 0.00029 0.00021 0.00069 0.00054 0.00072 0.00068 0.00053 0.00071 0.00066 0.00051 0.00068 0.00011 0.00006 0.00005 0.00001 0.00013 0.00009 -0.00005 -0.00005 -0.00001 -0.00001 0.00005 0.00007 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">-0.00004 -0.00020 -0.00019 -0.00008 -0.00022 -0.00002 0.00004 -0.00004 -0.00001 0.00006 -0.00006 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00023 0.00001 0.00006 0.00050 0.00051 0.00057 -0.00003 0.00012 -0.00002 -0.00014 -0.00001 0.00009 0.00014 -0.00007 0.00003 -0.00019 0.00011 -0.00003 -0.00002 0.00005 -0.00005 -0.00016 0.00011 0.00008 -0.00009 0.00004 0.00005 0.00002 0.00029 -0.00018 -0.00002 0.00003 -0.00013 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00143 0.00091 -0.00111 0.00122 0.00135 0.00117 0.00110 0.00106 0.00088 0.00082 0.00113 0.00124 0.00131 0.00102 0.00113 0.00120 0.00118 0.00129 0.00137 0.00098 0.00117 0.00106 0.00095 0.00114 0.00104 0.00092 0.00111 0.00100 -0.00048 -0.00032 -0.00041 -0.00047 -0.00031 -0.00040 -0.00046 -0.00030 -0.00039 -0.00006 -0.00002 -0.00012 -0.00009 -0.00006 -0.00002 0.00000 -0.00006 -0.00004 -0.00010 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00008 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00005 0.00008 -0.00002 -0.00004 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">0.00001 -0.00024 -0.00016 -0.00010 -0.00023 0.00002 0.00005 -0.00004 -0.00001 0.00006 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00017 -0.00001 0.00006 0.00043 0.00045 0.00065 0.00002 0.00013 -0.00009 -0.00014 -0.00004 0.00014 0.00017 -0.00011 0.00006 -0.00020 0.00009 0.00000 -0.00008 0.00004 -0.00003 -0.00016 0.00010 0.00015 -0.00007 0.00005 0.00002 -0.00010 0.00031 -0.00020 -0.00010 0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00184 0.00045 -0.00160 0.00069 0.00156 0.00135 0.00132 0.00136 0.00115 0.00112 0.00153 0.00169 0.00176 0.00146 0.00161 0.00168 0.00164 0.00179 0.00186 0.00130 0.00153 0.00135 0.00123 0.00146 0.00128 0.00116 0.00140 0.00122 0.00021 0.00022 0.00031 0.00021 0.00022 0.00031 0.00020 0.00021 0.00029 0.00005 0.00004 -0.00007 -0.00007 0.00007 0.00007 -0.00005 -0.00011 -0.00005 -0.00010 0.00005 0.00004 0.00004 0.00003 0.00002 -0.00002 0.00008 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00006 0.00007 -0.00002 -0.00004 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">2.69061 2.81904 1.95149 1.92734 1.94216 2.92522 2.94344 2.09364 2.09172 2.90791 2.11697 2.87637 2.09474 2.09408 2.68160 2.68183 2.08886 2.08521 2.09017 2.67061 2.07418 2.67051 2.07412 2.67266 2.07143 2.67264 2.07143 2.07085 1.99333 1.97994 1.94973 1.98300 2.06039 2.01610 2.00074 1.89873 1.89146 1.91629 1.88901 1.86255 1.89818 1.91269 1.92754 1.94878 1.88796 1.88876 1.95754 1.91968 1.89094 1.90704 1.92147 1.86487 2.11036 2.10705 2.06515 1.92383 1.91013 1.93605 1.89244 1.90039 1.90030 2.11108 2.08274 2.08936 2.11138 2.08225 2.08954 2.09688 2.09258 2.09373 2.09658 2.09264 2.09396 2.08530 2.09886 2.09901 2.37081 -1.46948 -1.65091 0.79199 2.95906 -1.18936 0.88982 0.68263 2.81739 -1.38661 -1.25117 2.91927 0.84282 0.90146 -1.21130 2.99545 2.92023 0.80747 -1.26897 -3.07353 1.08350 -0.94908 1.06647 -1.05968 -3.09226 -0.96040 -3.08654 1.16406 -1.15733 0.92251 3.01964 0.94696 3.02681 -1.15925 3.02292 -1.18042 0.91671 -1.55665 1.54610 0.57671 -2.60373 2.61964 -0.56080 3.10206 -0.04240 -0.00160 3.13713 -3.10219 0.04436 0.00154 -3.13509 0.00037 3.13852 -3.13835 -0.00020 -0.00024 -3.13777 3.13637 -0.00116 0.00097 3.13886 -3.13718 0.00072 -0.00103 -3.13892 3.13650 -0.00140</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">0.000093 0.000018 0.007359 0.001849</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.270212e-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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 4 21 26 27 4 5 13 14 7 15 6 16 17 8 9 18 19 20 10 22 11 23 12 24 12 25 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4238 1.4919 1.0328 1.02 1.0279 1.548 1.5576 1.1079 1.1069 1.5388 1.1203 1.5221 1.1085 1.1081 1.419 1.4192 1.1054 1.1034 1.1061 1.4132 1.0976 1.4132 1.0976 1.4143 1.0962 1.4143 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 4 1 1 26 4 4 4 5 5 13 1 1 1 3 3 7 3 3 3 6 6 16 5 5 8 4 4 4 18 18 19 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 21 21 26 27 27 5 13 14 13 14 14 3 7 15 7 15 15 6 16 17 16 17 17 8 9 9 18 19 20 19 20 20 10 22 22 11 23 23 12 24 24 12 25 25 11 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">114.1999 113.4426 111.7077 113.593 118.026 115.477 114.6332 108.7822 108.378 109.8034 108.2347 106.7083 108.748 109.5951 110.4365 111.6685 108.1669 108.2182 112.1633 109.9873 108.3448 109.2748 110.0862 106.8404 120.9182 120.7223 118.3233 110.2329 109.4248 110.9387 108.4347 108.88 108.8789 120.9563 119.3327 119.7108 120.9743 119.3049 119.7202 120.1423 119.8966 119.9608 120.1245 119.8997 119.9754 119.4793 120.256 120.2644</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 4 21 21 2 2 2 21 21 21 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 1 1 1 3 3 3 15 15 15 3 3 16 16 17 17 5 5 9 9 5 5 8 8 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">26 27 26 27 3 7 15 3 7 15 1 7 15 1 7 15 1 7 15 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 28 11 28 10 28 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">135.9424 -84.2205 -94.499 45.3381 169.4524 -68.2225 50.9076 39.0338 161.3589 -79.511 -71.7744 167.1649 48.1895 51.5663 -69.4944 171.5302 167.2229 46.1622 -72.8132 -176.1748 61.9926 -54.4554 61.0336 -60.799 -177.247 -55.0933 -176.9259 66.6261 -66.3222 52.8435 172.9952 54.2447 173.4104 -66.438 173.1896 -67.6447 52.507 -89.1919 88.5827 33.0469 -149.1785 150.0902 -32.1351 177.7378 -2.4231 -0.089 179.7501 -177.7452 2.5396 0.0861 -179.6291 0.0196 179.8249 -179.819 -0.0136 -0.0136 -179.7799 179.7004 -0.0659 0.0547 179.8421 -179.7506 0.0369 -0.0576 -179.845 179.7085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.1825"
                                 y3="0.8639"
                                 z3="-0.1915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.5458"
                                 y3="0.7615"
                                 z3="-0.5954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.1738"
                                 y3="-0.4591"
                                 z3="0.3876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.6700"
                                 y3="-0.4895"
                                 z3="0.0236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2567"
                                 y3="0.1407"
                                 z3="-0.6889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2086"
                                 y3="0.0980"
                                 z3="-0.3353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.4749"
                                 y3="-1.1712"
                                 z3="1.1306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.7754" y3="1.1631" z3="0.3484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9652"
                                 y3="-1.0057"
                                 z3="-0.6991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.1308"
                                 y3="1.1237"
                                 z3="0.6758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.3205"
                                 y3="-1.0451"
                                 z3="-0.3716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.9032"
                                 y3="0.0196"
                                 z3="0.3158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.0358"
                                 y3="0.0962"
                                 z3="1.3257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.8431"
                                 y3="-1.4856"
                                 z3="0.5964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.7734"
                                 y3="-1.0799"
                                 z3="-0.8975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.5310"
                                 y3="1.1838"
                                 z3="-0.8878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.4140"
                                 y3="-0.3878"
                                 z3="-1.6383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.4631"
                                 y3="-0.5839"
                                 z3="2.0562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.5187"
                                 y3="-1.3440"
                                 z3="0.8479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.0475"
                                 y3="-2.1538"
                                 z3="1.3617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6584"
                                 y3="1.3264"
                                 z3="-0.9323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1816"
                                 y3="2.0263"
                                 z3="0.6353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5201"
                                 y3="-1.8407"
                                 z3="-1.2326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.5845"
                                 y3="1.9524"
                                 z3="1.2117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9220"
                                 y3="-1.9051"
                                 z3="-0.6512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.9355"
                                 y3="1.6995"
                                 z3="-0.6788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.5951"
                                 y3="0.3554"
                                 z3="-1.5295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.9584"
                                 y3="-0.0113"
                                 z3="0.5710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,10,11,8,9,3,5,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:28NNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s5;s5;s7;s7;s7;s1;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">1.15950 0.83075 0.85222 0.79533 0.83144 1.01649 1.15329 0.05543 0.23955 0.36472 1.15952 0.83085 0.86125 0.80158 0.91142 1.04885 1.06009 0.23466 0.27747 0.33391 1.17428 0.81413 0.72703 0.61598 0.85740 0.92106 0.89129 0.06485 0.20617 0.14019 1.17436 0.81409 0.73735 0.53050 0.88268 0.80228 0.91238 0.04502 -0.02049 0.14421 1.17421 0.81411 0.72139 0.68920 0.87500 0.92494 0.89741 0.09100 0.21633 0.17759 1.17436 0.81389 0.75911 0.35549 0.90691 0.89916 0.80159 -0.15559 -0.16636 0.08362 1.17422 0.81428 0.72807 0.67101 0.92487 0.90978 0.88944 0.20490 0.21104 0.18268 1.17434 0.81400 0.75210 0.53140 0.92469 0.90751 0.80941 0.11438 0.19467 0.21088 1.17434 0.81401 0.75216 0.52773 0.92261 0.90461 0.81492 0.08734 0.18869 0.24548 1.17438 0.81410 0.75630 0.50428 0.92046 0.90332 0.80021 0.01625 0.12244 0.22396 1.17438 0.81411 0.75609 0.50508 0.92337 0.90417 0.79658 0.04679 0.13080 0.18543 1.17437 0.81414 0.75475 0.51486 0.93539 0.88889 0.80363 0.15179 0.02261 0.18780 0.51441 0.25777 0.51644 0.27891 0.52469 0.30425 0.52022 0.28012 0.51827 0.27769 0.51167 0.26068 0.51126 0.23630 0.51509 0.28988 0.52128 0.24386 0.52072 0.23372 0.52120 0.23637 0.52113 0.24987 0.52126 0.25021 0.51044 0.21853 0.51675 0.24602 0.52067 0.24753</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3761 0.3052 -2.3986</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4470</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.0744 -68.6333 -72.6304</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5623 11.4899 0.2612</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9617 3.4794 -0.5177 -3.5623 11.4899 0.2612</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.9428 9.0478 -4.5477 7.5645 15.3675 -32.9094 -6.9838 3.6854 -4.6176 20.0434</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3734.9320 -426.5328 -282.8261 -131.9005 220.5353 -35.7282 10.5410 11.8213 5.8932 -625.2209 -640.6793 -116.7583 -16.0777 18.9779 -8.7778</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="-3.245527"
                                 y3="0.845219"
                                 z3="-0.12067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.55533"
                                 y3="0.888042"
                                 z3="-0.677262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.177804"
                                 y3="-0.417836"
                                 z3="0.364761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.67944"
                                 y3="-0.529303"
                                 z3="0.005853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.26761"
                                 y3="0.078675"
                                 z3="-0.797596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.205271"
                                 y3="0.078639"
                                 z3="-0.413702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.462145"
                                 y3="-1.31349"
                                 z3="1.073673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.801106"
                                 y3="1.215606"
                                 z3="0.191257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.005561"
                                 y3="-1.076852"
                                 z3="-0.60967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.156464"
                                 y3="1.199806"
                                 z3="0.591216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.361407"
                                 y3="-1.098522"
                                 z3="-0.211843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.942428"
                                 y3="0.041086"
                                 z3="0.391437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.068989"
                                 y3="0.253218"
                                 z3="1.239602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.819978"
                                 y3="-1.415856"
                                 z3="0.682775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.766321"
                                 y3="-1.079137"
                                 z3="-0.966321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.566331"
                                 y3="1.101784"
                                 z3="-1.102214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.43233"
                                 y3="-0.578369"
                                 z3="-1.674603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.298735"
                                 y3="-0.867565"
                                 z3="2.071801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.540577"
                                 y3="-1.269633"
                                 z3="0.844217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.144289"
                                 y3="-2.372653"
                                 z3="1.098455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.582694"
                                 y3="1.490551"
                                 z3="-0.579809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.198471"
                                 y3="2.119671"
                                 z3="0.346961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.56275"
                                 y3="-1.963291"
                                 z3="-1.081724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.599863"
                                 y3="2.088903"
                                 z3="1.054318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.964376"
                                 y3="-1.999291"
                                 z3="-0.374921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.187425"
                                 y3="1.519628"
                                 z3="-0.185456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.645467"
                                 y3="0.881102"
                                 z3="-1.701145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.994294"
                                 y3="0.027669"
                                 z3="0.698509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,10,11,8,9,3,5,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:28NNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s5;s5;s7;s7;s7;s1;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.423802 0.000000 2.471119 3.768131 0.000000 1.491902 2.448362 1.547951 0.000000 3.148620 4.365100 1.557578 2.613827 0.000000 4.525828 5.823154 2.555688 3.954315 1.522089 0.000000 2.476571 3.017875 2.554010 1.538771 3.955354 5.092650 0.000000 5.069811 6.423854 3.401785 4.811900 2.559303 1.419045 5.905658 0.000000 5.613145 6.849136 3.393763 4.756881 2.556925 1.419164 5.725858 2.436934 0.000000 6.451202 7.821637 4.631838 6.114757 3.861349 2.464554 7.096155 1.413228 2.819552 0.000000 6.887526 8.175437 4.626039 6.071510 3.859879 2.464828 6.946915 2.819968 1.413172 2.443198 0.000000 7.250902 8.606471 5.140827 6.657564 4.374887 2.853364 7.558309 2.450476 2.450195 1.414313 1.414298 0.000000 2.634031 4.028888 1.107926 2.174403 2.196099 2.817118 2.865188 3.203540 3.826454 4.378458 4.854102 5.087110 0.000000 3.411931 4.594617 1.106895 2.168364 2.174909 2.745435 2.672888 3.746500 3.125541 4.760479 4.287776 4.988794 1.777040 0.000000 2.155900 2.674677 2.175428 1.120262 2.759085 4.173653 2.168102 5.240918 4.785192 6.534438 6.174032 6.935829 3.085806 2.573159 0.000000 2.864846 4.017261 2.198899 2.890240 1.108502 2.158575 4.353593 2.700144 3.406417 4.091028 4.589251 4.866721 2.541029 3.096616 3.100780 0.000000 3.515022 4.488227 2.177271 2.806394 1.108142 2.168702 4.156104 3.418774 2.706636 4.601661 4.099106 4.877577 3.096686 2.531577 2.489969 1.780027 0.000000 2.782695 3.495502 2.759454 2.183137 4.279781 5.230593 1.105355 5.821033 5.947238 6.937993 7.044562 7.488906 2.630679 2.893830 3.091667 4.628038 4.726039 0.000000 2.660970 2.640204 3.501954 2.171353 4.771974 6.034482 1.103444 6.842494 6.708418 8.087434 7.974077 8.595602 3.811473 3.726970 2.542109 5.020642 4.868264 1.791869 0.000000 3.442560 3.971945 2.868219 2.192670 4.228392 5.216716 1.106108 6.177017 5.578328 7.260802 6.757541 7.519812 3.349924 2.547680 2.465632 4.853918 4.273643 1.799040 1.797474 0.000000 1.032768 2.064899 2.551053 2.105272 2.720375 4.045957 3.371955 4.459578 5.257806 5.864620 6.493923 6.754368 2.670684 3.626084 2.605073 2.118907 3.178532 3.620008 3.671481 4.249271 0.000000 4.646722 5.972618 3.476485 4.708675 2.761354 2.178180 5.834043 1.097609 3.432826 2.177051 3.917566 3.442644 3.069501 4.084956 5.260861 2.500146 3.745084 5.667761 6.683661 6.293273 3.943590 0.000000 5.650742 6.761997 3.462859 4.608181 2.756914 2.177963 5.506138 3.432591 1.097584 3.917120 2.177082 3.442470 4.150605 3.015052 4.419945 3.732035 2.499972 5.897404 6.437470 5.203554 5.419008 4.341017 0.000000 7.055970 8.423040 5.439240 6.883599 4.735816 3.454029 7.838917 2.177854 3.915694 1.096157 3.437979 2.179522 5.020185 5.652997 7.392412 4.793976 5.551570 7.574076 8.808557 8.086471 6.422804 2.503594 5.013260 0.000000 7.754906 9.000749 5.430482 6.815141 4.733529 3.454266 7.597497 3.916103 2.177833 3.438075 1.096152 2.179662 5.745889 4.934486 6.818997 5.538314 4.799918 7.747259 8.622814 7.269343 7.421933 5.013701 2.503731 4.346139 0.000000 2.056695 1.019960 4.487044 3.244180 5.162910 6.557066 3.548035 7.005277 7.659028 8.386059 8.940802 9.266774 4.538292 5.333431 3.636629 4.729646 5.406485 3.789598 3.042798 4.579595 2.634574 6.436085 7.648457 8.892555 9.806841 0.000000 2.111639 1.027866 4.240271 2.961139 4.541577 6.044220 3.730429 6.726914 7.018623 8.137974 8.381346 8.878990 4.672625 5.058997 2.813128 4.128773 4.458843 4.371114 3.333996 4.547331 2.425666 6.315093 6.856837 8.777062 9.175234 1.731689 0.000000 8.320702 9.686501 6.197149 7.725037 5.470701 3.949216 8.570345 3.444554 3.444390 2.182438 2.182514 1.095854 6.091557 5.990807 8.013977 5.942800 5.953754 8.453502 9.623824 8.494588 7.822076 4.348371 4.348407 2.513906 2.514270 10.328346 9.970540 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4271725 0.3475872 0.3282846</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5460 NPrTT= 27328 LenC2= 5038 LenP2D= 17095.</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= 152 RedAO= T EigKep= 1.14D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</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">-499.162991918982</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.252274089852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089282170870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.420282751977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168008662126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.421155871180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000873119203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423609525276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002453654095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423730018023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120492747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423742036641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012018619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423792935378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050898737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423793037199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423793053230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423793074084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423793075390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423793075589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.423793075590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-499.423793076</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.975621076754e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.499148496822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.330208931511e+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=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.47982176e-01 1.20060321e-01 -9.43672845e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006207856 0.005697368 0.010892265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018731558 0.009302333 -0.005125554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000086910 0.001747313 0.002042668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009068419 -0.004135203 0.017683416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002681343 0.002487499 -0.006587523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032464598 0.000826484 -0.008309928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001646792 -0.008719007 0.002796496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006834243 0.011639539 0.008511904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008967484 -0.012711925 -0.003057539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004872967 0.009881098 0.006924551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006866533 -0.010746766 -0.002981418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013512648 -0.000502923 0.003196752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001330083 0.003817499 0.004653661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000713933 -0.006081914 0.000050886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001337269 -0.010304282 -0.012639530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003402163 0.007516565 0.000975398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002302058 -0.005516109 -0.005626948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000398229 0.005427130 0.002591303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004214148 0.003793565 -0.002222840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004935341 -0.006354322 0.000858126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016097273 0.007678952 -0.006954099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005479825 0.004595498 0.000488570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004618994 -0.003977715 -0.003771994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003245879 0.005122519 0.003270899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004240389 -0.005284021 -0.001770702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007612847 0.008989152 0.009138192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006905588 -0.014050414 -0.016479819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006679161 -0.000137912 0.001452806</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032464598</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007980241</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">-499.438987673765</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.439011587262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023913497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.439011325169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000262092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.439011833877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.439011837543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.439011843164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.439011843196</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">-499.439011843211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-499.439011843</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.967506810215e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.480281543062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.241795196302e+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=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 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="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-13.998705 -13.990879 -9.917223 -9.911629 -9.903249 -9.903195 -9.901899 -9.900687 -9.900668 -9.899751 -9.889257 -9.863498 -0.866917 -0.774392 -0.733842 -0.697724 -0.669799 -0.647703 -0.630752 -0.568633 -0.542034 -0.518040 -0.503331 -0.459567 -0.452738 -0.439663 -0.425047 -0.405651 -0.401510 -0.374427 -0.369781 -0.365870 -0.356502 -0.328322 -0.321181 -0.312131 -0.304141 -0.299605 -0.290429 -0.286702 -0.274502 -0.222092 -0.213197 -0.180851 -0.170830 -0.034442 -0.032621 0.066204 0.070032 0.093159 0.096091 0.106684 0.113457 0.122097 0.132037 0.139173 0.141340 0.147718 0.152564 0.160852 0.167693 0.176824 0.179972 0.184451 0.195328 0.199043 0.209035 0.213091 0.223645 0.233208 0.253217 0.257695 0.269627 0.273894 0.289766 0.292581 0.300667 0.317681 0.329204 0.339400 0.344384 0.351793 0.366028 0.369779 0.377509 0.384064 0.398297 0.407128 0.407884 0.413854 0.426741 0.439526 0.447799 0.453531 0.471106 0.479097 0.490613 0.503856 0.521922 0.541112 0.563563 0.571567 0.594273 0.614370 0.628282 0.640771 0.661216 0.667139 0.684527 0.736186 0.749659 0.768555 0.838762 0.877608 0.911317 0.916147 0.919220 0.928966 0.937004 0.954297 0.964328 1.003356 1.028973 1.044231 1.049867 1.078871 1.107662 1.119077 1.132126 1.144666 1.166707 1.220896 1.231535 1.272513 1.287608 1.324642 1.347258 1.429818 1.464487 1.510404 22.327018 22.513733 22.556750 22.557811 22.633546 22.662065 22.676442 22.679542 22.690390 22.780589 31.417956 31.495087</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">22.050837 22.051376 15.960239 15.955685 15.956162 15.955791 15.956349 15.954170 15.955820 15.956831 15.957259 15.956370 1.908882 1.473167 1.529721 1.598829 1.602515 1.723497 1.473891 1.465122 1.427946 1.439553 1.341075 1.234489 1.161233 1.297946 1.133526 1.305542 1.301827 1.110500 1.196115 1.267315 1.210775 1.113265 1.151025 1.171399 1.214370 1.262703 1.243680 1.239624 1.347196 1.131764 1.216508 1.697534 1.715913 1.365759 1.429073 1.416321 1.369347 1.246612 1.465419 1.065590 1.182867 1.135477 1.123323 1.111930 1.176898 1.277730 1.339029 1.306208 1.226184 1.199762 1.628760 1.336860 1.191654 1.398641 1.165552 1.163203 1.219322 1.250385 1.152110 1.374446 1.241003 1.458929 1.362105 1.244847 1.477806 1.227050 1.434502 2.022263 1.527542 1.685142 1.644453 1.765966 1.713475 1.855575 1.727354 1.663031 1.882054 2.062083 1.787845 2.196050 2.169201 1.719716 2.525366 2.031302 2.025500 2.063278 2.126014 2.021747 2.190077 2.199288 1.665904 2.171349 2.991095 2.059214 2.147688 1.948123 2.007809 2.169082 2.620841 2.285181 2.562788 2.661471 2.970413 3.090550 2.933553 3.092931 3.005498 2.912929 2.973742 2.827238 2.999240 2.854197 2.978976 2.839194 2.634552 2.750107 2.799139 2.586165 2.597461 2.706359 2.710094 3.061945 2.741574 2.795066 2.884882 3.060071 3.279509 2.940056 57.408368 57.416316 57.407857 57.409151 57.405724 57.393086 57.381543 57.395034 57.381996 57.381707 80.088533 80.055752</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.967506810215D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1099.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 20:34:34 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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.298732 -0.519595 -0.412380 -0.022375 -0.581185 0.527801 -0.710294 -0.433379 -0.431900 -0.235708 -0.236803 -0.248246 0.227822 0.204652 0.171056 0.199663 0.204041 0.227652 0.252433 0.195031 0.234856 0.245555 0.242433 0.229003 0.228528 0.271031 0.237232 0.231810</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="40">-9.90319 -9.90190 -9.90069 -9.90067 -9.89975 -9.88926 -9.86350 -0.86692 -0.77439 -0.73384 -0.69772 -0.66980 -0.64770 -0.63075 -0.56863 -0.54203 -0.51804 -0.50333 -0.45957 -0.45274 -0.43966 -0.42505 -0.40565 -0.40151 -0.37443 -0.36978 -0.36587 -0.35650 -0.32832 -0.32118 -0.31213 -0.30414 -0.29961 -0.29043 -0.28670 -0.27450 -0.22209 -0.21320 -0.18085 -0.17083</array>
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                                dictRef="g:totaloccup"
                                rows="152">1.15942 0.83099 0.83774 0.77637 0.84309 0.95989 1.20284 0.06587 0.18815 0.46691 1.15924 0.83138 0.82817 0.74065 0.89274 1.22290 0.95949 0.20203 0.54572 0.20922 1.17432 0.81417 0.72552 0.63373 0.85580 0.92039 0.87690 0.07349 0.23497 0.13175 1.17444 0.81411 0.73722 0.53334 0.86238 0.79367 0.90704 0.01668 -0.01446 0.11771 1.17426 0.81414 0.72031 0.70034 0.86334 0.92109 0.88822 0.08640 0.23182 0.16439 1.17443 0.81396 0.75743 0.39554 0.89317 0.89658 0.78016 -0.13791 -0.20231 0.11541 1.17426 0.81428 0.72762 0.68160 0.92021 0.89828 0.88845 0.22400 0.19935 0.18442 1.17440 0.81404 0.75161 0.55207 0.91076 0.90856 0.79131 0.11043 0.18055 0.22029 1.17440 0.81405 0.75169 0.55188 0.90796 0.90543 0.79755 0.08197 0.17776 0.25043 1.17442 0.81415 0.75575 0.51930 0.90551 0.91049 0.78603 0.02331 0.10872 0.23027 1.17442 0.81415 0.75563 0.51952 0.90918 0.91043 0.78247 0.05249 0.11262 0.19742 1.17442 0.81418 0.75448 0.53310 0.92335 0.89115 0.78874 0.14885 0.00466 0.21119 0.51084 0.26208 0.51260 0.27836 0.51524 0.31157 0.51538 0.29678 0.51271 0.28093 0.50965 0.27591 0.50725 0.24670 0.51086 0.29520 0.50855 0.24701 0.51637 0.25298 0.51638 0.25255 0.51634 0.26090 0.51636 0.26096 0.50073 0.20173 0.50049 0.23655 0.51605 0.25721</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.331269 -0.591535 -0.441032 0.057879 -0.564317 0.513537 -0.712477 -0.414033 -0.413112 -0.227950 -0.228336 -0.244112 0.227080 0.209042 0.173191 0.187840 0.206352 0.214435 0.246052 0.193934 0.244440 0.230643 0.231063 0.222763 0.222680 0.297540 0.262957 0.226745</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">-2.39748460e-03 2.94294235e-01 -5.73175450e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0061 0.7480 -1.4569</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6377</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.1103 -67.9985 -74.4871</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6963 7.6409 0.7013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0883 3.2001 -3.2884 -5.6963 7.6409 0.7013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.2647 9.0611 -3.3238 9.9090 27.4414 -8.4116 -6.0728 3.8898 -1.9547 14.6934</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3530.2204 -471.4920 -269.3678 -202.8696 120.3103 -26.2675 25.4173 5.6355 12.7641 -644.7358 -667.3934 -128.5534 0.8717 7.2190 -9.6755</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">-499.4390118</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.175E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.458E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.065646,2.3792282,-2.4448743,-4.2350346,5.6808468,0.5213726</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0023975 0.2942942 -0.5731755</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="-3.2455267"
                        y3="0.84521869"
                        z3="-0.12067046">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000132726 -0.000037603 0.000005440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000069717 0.000090362 -0.000121872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000033806 -0.000026840 0.000083059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000034423 0.000052079 -0.000075714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027747 0.000018655 -0.000038797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000052814 -0.000007587 0.000012631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008929 0.000011805 0.000006015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000038164 0.000007433 -0.000005018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000032229 -0.000010881 -0.000021667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014702 0.000001644 0.000007232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013373 0.000004746 -0.000000724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009177 0.000002360 -0.000005380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009713 0.000000386 -0.000019884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001044 0.000001337 -0.000014416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004574 0.000007669 0.000027109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022865 0.000004970 0.000017048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015130 0.000001626 0.000006165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006931 -0.000005320 0.000013781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006982 -0.000022568 0.000016647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006894 0.000013359 -0.000020014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000063918 -0.000063283 0.000024671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003918 -0.000000694 -0.000001007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004305 0.000012323 0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000030 0.000000361 -0.000001644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003786 0.000003279 -0.000006599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003587 -0.000038487 0.000016649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004458 -0.000021743 0.000099490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002759 0.000000614 -0.000003364</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.55532995"
                        y3="0.88804227"
                        z3="-0.67726164"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.17780391"
                        y3="-0.41783608"
                        z3="0.36476145"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.67944041"
                        y3="-0.52930291"
                        z3="0.00585329"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.26761015"
                        y3="0.07867472"
                        z3="-0.79759606"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.20527141"
                        y3="0.07863912"
                        z3="-0.41370239"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.46214518"
                        y3="-1.31349005"
                        z3="1.07367311"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80110583"
                        y3="1.21560641"
                        z3="0.19125673"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.00556077"
                        y3="-1.07685181"
                        z3="-0.60966971"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.15646425"
                        y3="1.19980556"
                        z3="0.59121559"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.36140692"
                        y3="-1.09852228"
                        z3="-0.21184273"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.94242824"
                        y3="0.04108598"
                        z3="0.39143694"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.06898946"
                        y3="0.25321793"
                        z3="1.23960226"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.81997787"
                        y3="-1.41585631"
                        z3="0.68277467"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.76632135"
                        y3="-1.07913656"
                        z3="-0.96632069"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.56633064"
                        y3="1.10178351"
                        z3="-1.10221351"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.43233004"
                        y3="-0.57836866"
                        z3="-1.67460266"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.29873477"
                        y3="-0.8675653"
                        z3="2.07180064"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.54057735"
                        y3="-1.26963317"
                        z3="0.84421713"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.14428859"
                        y3="-2.37265341"
                        z3="1.09845496"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.58269391"
                        y3="1.49055073"
                        z3="-0.57980898"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.19847117"
                        y3="2.11967149"
                        z3="0.34696103"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.56275047"
                        y3="-1.96329113"
                        z3="-1.0817245"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.59986315"
                        y3="2.08890285"
                        z3="1.05431773"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.96437558"
                        y3="-1.99929113"
                        z3="-0.37492082"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.18742477"
                        y3="1.51962825"
                        z3="-0.18545598"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.64546679"
                        y3="0.88110212"
                        z3="-1.70114465"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.99429407"
                        y3="0.02766919"
                        z3="0.69850924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16N2/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,10,11,8,9,3,5,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:28NNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s5;s5;s7;s7;s7;s1;s8;s9;s10;s11;s2;s2;s12;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028622</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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16N2)]</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="-3.24553"
                        y3="0.84522"
                        z3="-0.12067"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.55533"
                        y3="0.88804"
                        z3="-0.67726"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1778"
                        y3="-0.41784"
                        z3="0.36476"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.67944"
                        y3="-0.5293"
                        z3="0.00585"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.26761"
                        y3="0.07868"
                        z3="-0.7976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.20527"
                        y3="0.07864"
                        z3="-0.4137"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.46215"
                        y3="-1.31349"
                        z3="1.07367"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80111"
                        y3="1.21561"
                        z3="0.19126"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.00556"
                        y3="-1.07685"
                        z3="-0.60967"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.15646"
                        y3="1.19981"
                        z3="0.59122"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.36141"
                        y3="-1.09852"
                        z3="-0.21184"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.94243"
                        y3="0.04109"
                        z3="0.39144"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.06899"
                        y3="0.25322"
                        z3="1.2396"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.81998"
                        y3="-1.41586"
                        z3="0.68278"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.76632"
                        y3="-1.07914"
                        z3="-0.96632"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.56633"
                        y3="1.10178"
                        z3="-1.10221"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.43233"
                        y3="-0.57837"
                        z3="-1.6746"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.29874"
                        y3="-0.86757"
                        z3="2.0718"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.54058"
                        y3="-1.26963"
                        z3="0.84422"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.14429"
                        y3="-2.37265"
                        z3="1.09845"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.58269"
                        y3="1.49055"
                        z3="-0.57981"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.19847"
                        y3="2.11967"
                        z3="0.34696"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.56275"
                        y3="-1.96329"
                        z3="-1.08172"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.59986"
                        y3="2.0889"
                        z3="1.05432"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.96438"
                        y3="-1.99929"
                        z3="-0.37492"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.18743"
                        y3="1.51963"
                        z3="-0.18546"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.64547"
                        y3="0.8811"
                        z3="-1.70115"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.99429"
                        y3="0.02767"
                        z3="0.69851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.12040000000002</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/C10H16N2/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,10,11,8,9,3,5,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:28NNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s5;s5;s7;s7;s7;s1;s8;s9;s10;s11;s2;s2;s12;/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-32077.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=000028622-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">000028622</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000192 0.000048 0.094462 0.032745</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">-1.880057e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">659.9123252773</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-3.245527"
                                 y3="0.845219"
                                 z3="-0.12067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.55533"
                                 y3="0.888042"
                                 z3="-0.677262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.177804"
                                 y3="-0.417836"
                                 z3="0.364761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.67944"
                                 y3="-0.529303"
                                 z3="0.005853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.26761"
                                 y3="0.078675"
                                 z3="-0.797596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.205271"
                                 y3="0.078639"
                                 z3="-0.413702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.462145"
                                 y3="-1.31349"
                                 z3="1.073673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.801106"
                                 y3="1.215606"
                                 z3="0.191257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.005561"
                                 y3="-1.076852"
                                 z3="-0.60967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.156464"
                                 y3="1.199806"
                                 z3="0.591216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.361407"
                                 y3="-1.098522"
                                 z3="-0.211843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.942428"
                                 y3="0.041086"
                                 z3="0.391437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.068989"
                                 y3="0.253218"
                                 z3="1.239602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.819978"
                                 y3="-1.415856"
                                 z3="0.682775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.766321"
                                 y3="-1.079137"
                                 z3="-0.966321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.566331"
                                 y3="1.101784"
                                 z3="-1.102214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.43233"
                                 y3="-0.578369"
                                 z3="-1.674603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.298735"
                                 y3="-0.867565"
                                 z3="2.071801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.540577"
                                 y3="-1.269633"
                                 z3="0.844217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.144289"
                                 y3="-2.372653"
                                 z3="1.098455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.582694"
                                 y3="1.490551"
                                 z3="-0.579809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.198471"
                                 y3="2.119671"
                                 z3="0.346961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.56275"
                                 y3="-1.963291"
                                 z3="-1.081724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.599863"
                                 y3="2.088903"
                                 z3="1.054318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.964376"
                                 y3="-1.999291"
                                 z3="-0.374921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.187425"
                                 y3="1.519628"
                                 z3="-0.185456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.645467"
                                 y3="0.881102"
                                 z3="-1.701145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.994294"
                                 y3="0.027669"
                                 z3="0.698509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,10,11,8,9,3,5,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:28NNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s5;s5;s7;s7;s7;s1;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.423802 0.000000 2.471119 3.768131 0.000000 1.491903 2.448362 1.547950 0.000000 3.148620 4.365100 1.557578 2.613827 0.000000 4.525828 5.823154 2.555687 3.954314 1.522088 0.000000 2.476571 3.017875 2.554010 1.538771 3.955354 5.092650 0.000000 5.069812 6.423854 3.401785 4.811899 2.559302 1.419045 5.905658 0.000000 5.613146 6.849136 3.393763 4.756881 2.556925 1.419164 5.725858 2.436934 0.000000 6.451202 7.821637 4.631838 6.114756 3.861349 2.464555 7.096154 1.413228 2.819553 0.000000 6.887526 8.175437 4.626040 6.071510 3.859879 2.464828 6.946915 2.819968 1.413172 2.443198 0.000000 7.250902 8.606471 5.140826 6.657564 4.374887 2.853364 7.558308 2.450475 2.450195 1.414314 1.414298 0.000000 2.634032 4.028889 1.107926 2.174403 2.196099 2.817117 2.865188 3.203539 3.826454 4.378457 4.854102 5.087110 0.000000 3.411931 4.594617 1.106895 2.168363 2.174910 2.745435 2.672887 3.746500 3.125541 4.760479 4.287776 4.988794 1.777040 0.000000 2.155901 2.674678 2.175427 1.120262 2.759086 4.173653 2.168102 5.240918 4.785192 6.534438 6.174031 6.935829 3.085807 2.573159 0.000000 2.864846 4.017261 2.198900 2.890240 1.108503 2.158575 4.353593 2.700145 3.406418 4.091029 4.589252 4.866722 2.541030 3.096616 3.100780 0.000000 3.515023 4.488227 2.177271 2.806393 1.108143 2.168702 4.156104 3.418774 2.706636 4.601661 4.099106 4.877577 3.096686 2.531578 2.489969 1.780028 0.000000 2.782695 3.495502 2.759455 2.183137 4.279781 5.230592 1.105356 5.821033 5.947238 6.937993 7.044563 7.488906 2.630680 2.893830 3.091668 4.628038 4.726040 0.000000 2.660970 2.640204 3.501954 2.171353 4.771974 6.034481 1.103444 6.842493 6.708418 8.087433 7.974076 8.595602 3.811473 3.726969 2.542110 5.020642 4.868264 1.791868 0.000000 3.442559 3.971944 2.868219 2.192670 4.228392 5.216716 1.106107 6.177017 5.578328 7.260802 6.757542 7.519812 3.349924 2.547680 2.465632 4.853918 4.273643 1.799040 1.797473 0.000000 1.032768 2.064899 2.551053 2.105272 2.720375 4.045957 3.371955 4.459578 5.257807 5.864620 6.493923 6.754368 2.670684 3.626084 2.605073 2.118907 3.178533 3.620008 3.671481 4.249271 0.000000 4.646722 5.972618 3.476484 4.708674 2.761353 2.178180 5.834042 1.097609 3.432826 2.177050 3.917566 3.442643 3.069500 4.084955 5.260861 2.500146 3.745084 5.667761 6.683660 6.293273 3.943590 0.000000 5.650742 6.761996 3.462858 4.608180 2.756913 2.177963 5.506137 3.432591 1.097584 3.917121 2.177082 3.442470 4.150604 3.015051 4.419944 3.732036 2.499972 5.897404 6.437469 5.203554 5.419008 4.341016 0.000000 7.055970 8.423040 5.439240 6.883598 4.735816 3.454029 7.838916 2.177854 3.915694 1.096157 3.437980 2.179522 5.020184 5.652997 7.392412 4.793976 5.551570 7.574076 8.808557 8.086471 6.422804 2.503594 5.013261 0.000000 7.754907 9.000750 5.430483 6.815141 4.733530 3.454267 7.597497 3.916102 2.177833 3.438076 1.096153 2.179662 5.745889 4.934487 6.818997 5.538314 4.799918 7.747260 8.622814 7.269343 7.421934 5.013700 2.503732 4.346139 0.000000 2.056695 1.019960 4.487044 3.244180 5.162910 6.557065 3.548035 7.005277 7.659028 8.386059 8.940802 9.266774 4.538293 5.333431 3.636630 4.729646 5.406485 3.789598 3.042797 4.579594 2.634575 6.436085 7.648456 8.892556 9.806842 0.000000 2.111639 1.027866 4.240271 2.961139 4.541577 6.044220 3.730429 6.726915 7.018623 8.137974 8.381346 8.878990 4.672625 5.058998 2.813129 4.128773 4.458843 4.371115 3.333996 4.547331 2.425666 6.315093 6.856837 8.777063 9.175235 1.731689 0.000000 8.320703 9.686501 6.197149 7.725036 5.470701 3.949216 8.570345 3.444553 3.444390 2.182438 2.182514 1.095854 6.091556 5.990807 8.013977 5.942800 5.953754 8.453503 9.623824 8.494589 7.822076 4.348371 4.348407 2.513906 2.514269 10.328346 9.970541 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16N2</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="3.01794"
                                 y3="-0.838288"
                                 z3="0.042557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.336234"
                                 y3="-0.936331"
                                 z3="-0.486311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.935889"
                                 y3="0.457499"
                                 z3="0.346577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.442115"
                                 y3="0.53731"
                                 z3="-0.001366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.046243"
                                 y3="-0.178784"
                                 z3="-0.762352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.43225"
                                 y3="-0.144718"
                                 z3="-0.402282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.204065"
                                 y3="1.447225"
                                 z3="0.978074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.030621"
                                 y3="-1.207261"
                                 z3="0.323421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.236113"
                                 y3="0.973771"
                                 z3="-0.744064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.39194"
                                 y3="-1.154776"
                                 z3="0.699277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.597921"
                                 y3="1.031831"
                                 z3="-0.371021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.181439"
                                 y3="-0.033421"
                                 z3="0.353537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.817717"
                                 y3="-0.107048"
                                 z3="1.292528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.567566"
                                 y3="1.483237"
                                 z3="0.540007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.540524"
                                 y3="0.969891"
                                 z3="-1.030043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.355411"
                                 y3="-1.228308"
                                 z3="-0.94038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.220426"
                                 y3="0.372014"
                                 z3="-1.708006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.028147"
                                 y3="1.120305"
                                 z3="2.019221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.286077"
                                 y3="1.384814"
                                 z3="0.770847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.879789"
                                 y3="2.499569"
                                 z3="0.873723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.365845"
                                 y3="-1.537984"
                                 z3="-0.347067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.425223"
                                 y3="-2.082272"
                                 z3="0.592857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.791316"
                                 y3="1.801976"
                                 z3="-1.310565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.837173"
                                 y3="-1.986675"
                                 z3="1.257192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.203522"
                                 y3="1.902701"
                                 z3="-0.647397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.964439"
                                 y3="-1.501091"
                                 z3="0.085286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.441801"
                                 y3="-1.048921"
                                 z3="-1.502524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.237888"
                                 y3="0.008069"
                                 z3="0.641791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.12040000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,10,11,8,9,3,5,4,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:28NNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s3;s4;s5;s5;s7;s7;s7;s1;s8;s9;s10;s11;s2;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4271724 0.3475872 0.3282847</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= 5460 NPrTT= 27328 LenC2= 5038 LenP2D= 17095.</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= 152 RedAO= T EigKep= 1.14D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</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">-499.198477393823</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.282132850341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083655456518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.436653134762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154520284420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.437125173601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000472038839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.439002025676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001876852075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.439020163944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018138267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.439024045432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003881488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.438989229935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034815497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.438989245431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.438989326970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.438989368778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.438989372055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.438989372128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.438989372111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.438989372121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-499.438989372</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.967508065678e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.480281744021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.241796228037e+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=69491716.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89998 IEndB=       89998 NGot=   939524096 MDV=   871823093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823093 LenY=   871799548</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=  11628 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523660 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=69409920.</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= 11628 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.16D+02 8.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 5.10D+01 1.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.87D-01 5.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.56D-05 7.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 7.18D-09 7.83D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 3.69D-13 4.56D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.45D-16 1.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 378 with 87 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 119.86 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">162.233 -5.490 110.914 -10.571 -12.069 86.425</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">247.893 -15.150 208.114 -26.840 -40.893 147.391</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">PT1049.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 20:39:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-13.99870 -13.99087 -9.91723 -9.91162 -9.90324 -9.90319 -9.90189 -9.90068 -9.90066 -9.89975 -9.88926 -9.86350 -0.86691 -0.77439 -0.73384 -0.69772 -0.66980 -0.64770 -0.63075 -0.56863 -0.54203 -0.51804 -0.50333 -0.45957 -0.45274 -0.43966 -0.42505 -0.40565 -0.40151 -0.37443 -0.36978 -0.36587 -0.35650 -0.32832 -0.32118 -0.31213 -0.30414 -0.29960 -0.29043 -0.28670 -0.27450 -0.22209 -0.21320 -0.18084 -0.17083</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.03444 -0.03262 0.06620 0.07003 0.09316 0.09610 0.10669 0.11346 0.12209 0.13203 0.13917 0.14134 0.14772 0.15257 0.16086 0.16770 0.17682 0.17998 0.18444 0.19533 0.19904 0.20903 0.21309 0.22363 0.23321 0.25322 0.25769 0.26963 0.27389 0.28983 0.29258 0.30067 0.31770 0.32918 0.33940 0.34439 0.35178 0.36602 0.36979 0.37751 0.38409 0.39833 0.40721 0.40794 0.41384 0.42677 0.43954 0.44779 0.45355 0.47112 0.47910 0.49062 0.50387 0.52192 0.54112 0.56356 0.57158 0.59427 0.61438 0.62830 0.64079 0.66122 0.66710 0.68454 0.73619 0.74966 0.76855 0.83877 0.87763 0.91132 0.91615 0.91922 0.92897 0.93701 0.95430 0.96432 1.00335 1.02898 1.04422 1.04988 1.07889 1.10767 1.11907 1.13213 1.14466 1.16670 1.22090 1.23154 1.27252 1.28761 1.32464 1.34726 1.42981 1.46449 1.51042 22.32702 22.51373 22.55675 22.55781 22.63355 22.66207 22.67644 22.67954 22.69039 22.78059 31.41796 31.49509</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.331291 -0.591463 -0.441104 0.057815 -0.564282 0.513662 -0.712412 -0.414009 -0.413181 -0.227940 -0.228331 -0.244118 0.227080 0.209044 0.173262 0.187827 0.206347 0.214413 0.246034 0.193905 0.244435 0.230605 0.231071 0.222747 0.222683 0.297520 0.262944 0.226740</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.086856 -0.030999 -0.004980 0.231077 -0.170109 0.513662 -0.058060 -0.183404 -0.182110 -0.005193 -0.005648 -0.017378</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.27151108e-02 -3.59469026e-01 -5.34443008e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.62232515e+02 -5.48965185e+00 1.10914049e+02 -1.05714999e+01 -1.20692388e+01 8.64248694e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-19.0692 -10.9094 -0.0008 -0.0005 0.0005 1.4552 8.0237 29.5597 65.6054</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">-8.4099 28.6906 65.5679 102.1833 109.3774 193.5792 218.7200 234.5872 270.6904 322.1031 333.2156 363.4950 402.7159 414.9564 464.4324 519.0952 521.4466 589.0391 617.8723 672.1619 705.0922 758.7915 770.1304 808.7403 852.6121 865.3208 910.3170 926.9701 960.1898 975.0094 989.8004 993.1115 1021.2587 1028.1196 1055.9822 1096.8098 1112.0552 1125.3875 1153.5684 1171.3145 1183.4979 1185.9968 1217.6714 1225.5670 1262.3073 1280.3711 1314.9812 1326.9403 1335.3005 1346.6270 1372.7089 1382.5037 1440.3132 1452.3592 1456.4881 1474.4345 1478.4424 1483.0710 1483.6269 1593.1384 1614.1381 1647.2258 2853.6329 2970.9417 2978.6236 2989.3417 3019.2280 3054.0179 3076.7657 3092.8242 3112.6558 3113.3700 3130.3051 3142.1178 3161.2791 3359.0592 3407.9265 3592.3040</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.2712 3.6311 3.6611 2.7345 2.9381 1.5451 1.5427 3.3899 2.9791 2.4135 1.2316 2.6466 2.8181 1.3278 2.5952 2.9044 2.7280 3.2537 6.3526 1.7173 1.7479 1.8609 1.2583 3.5822 1.2509 2.0111 1.6175 1.5059 1.6272 1.3878 6.1995 1.3169 3.2132 2.3058 1.5545 1.8787 1.6551 2.3090 1.9494 1.0560 1.4833 1.1140 2.4584 1.6781 1.3556 1.2164 1.3568 1.2549 1.3728 1.4237 1.2332 7.7302 2.1593 1.0703 1.0690 1.1241 1.1270 2.2838 1.0692 6.0272 6.1873 1.0877 1.0818 1.0587 1.0360 1.0593 1.1002 1.1033 1.0996 1.0992 1.0875 1.0867 1.0905 1.0957 1.1014 1.0739 1.0476 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0001 0.0018 0.0093 0.0168 0.0207 0.0341 0.0435 0.1099 0.1286 0.1475 0.0806 0.2060 0.2693 0.1347 0.3298 0.4611 0.4370 0.6651 1.4289 0.4571 0.5120 0.6313 0.4397 1.3804 0.5358 0.8872 0.7897 0.7624 0.8839 0.7773 3.5785 0.7653 1.9745 1.4360 1.0213 1.3316 1.2060 1.7230 1.5284 0.8537 1.2241 0.9232 2.1476 1.4851 1.2727 1.1749 1.3823 1.3019 1.4422 1.5212 1.3691 8.7051 2.6393 1.3301 1.3362 1.4398 1.4514 2.9596 1.3866 9.0131 9.4981 1.7389 5.1901 5.5055 5.4155 5.5772 5.9089 6.0629 6.1333 6.1952 6.2078 6.2059 6.2959 6.3738 6.4854 7.1393 7.1686 8.3339</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.4171 0.0558 1.6649 3.2072 1.4545 1.7442 2.6088 0.0562 10.2516 0.3047 40.0207 8.8911 0.0307 217.9104 4.1500 10.2491 4.3295 5.0718 0.0681 62.6589 52.6565 46.1240 16.2958 2.4892 0.0902 6.4916 2.2708 4.0205 0.4863 0.0252 0.0532 0.1395 0.8607 12.2638 8.3489 0.3187 10.9188 14.3691 1.3501 0.0535 6.2979 0.1932 0.0309 5.8105 3.4181 2.5714 8.0894 0.1395 8.5944 9.7457 23.7078 0.1841 7.6773 0.8615 7.6948 13.7599 7.5321 22.0372 3.7989 1.4591 12.3570 7.5113 82.5772 33.0564 22.9096 46.8674 7.4704 31.2332 50.1542 24.2238 8.9221 10.2949 10.1449 47.1647 24.8023 23.2227 21.2526 3.1892</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="28">14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
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                             dataType="xsd:double"
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
                            size="3">2.42717 0.34759 0.32828</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             units="nonsi:hartree">0.255217</scalar>
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.203524</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-499.196737</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-499.184716</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-499.183772</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-499.235466</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">159.559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">46.827</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">108.798</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.195</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.429</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">157.781</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">40.865</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">36.174</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.918</scalar>
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                        <list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.193</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.813</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.970</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.788</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.844</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.592</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.299</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.244</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.547</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.107</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.464</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.438</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.909</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.329</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.753</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.994</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.420</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.826499e+08</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.230125</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.164915e+07</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.315773</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000028622</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0323 -0.9137 -1.3584</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6374</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.8308 -68.3334 -74.4766</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3382 -6.5408 -1.5867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3828 2.8802 -3.2630 -6.3382 -6.5408 -1.5867</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.2996 -8.0058 -5.5664 9.5055 -25.2931 -4.1493 19.5068 -2.6653 -2.7087 16.0859</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3497.3543 -481.5897 -267.6333 -207.9914 -114.0972 -37.2921 -14.9439 -25.9219 -0.0984 -647.9716 -674.6174 -125.7295 -14.8577 -13.3362 -11.6548</array>
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</module>
