<?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">000127169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.8145"
                        y3="-0.2488"
                        z3="-1.1738"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.8998"
                        y3="0.2215"
                        z3="0.7786"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.0074"
                        y3="2.4699"
                        z3="-1.1974"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.1185"
                        y3="-1.8465"
                        z3="-0.0031"/>
                  <atom elementType="N" id="a5" x3="0.8435" y3="0.9482" z3="0.5564"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1743"
                        y3="-1.2745"
                        z3="0.4477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2943"
                        y3="0.2025"
                        z3="0.0643"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2805"
                        y3="-1.6981"
                        z3="-1.5223"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2965"
                        y3="-1.1323"
                        z3="0.6742"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2043"
                        y3="-3.3399"
                        z3="0.3418"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6087"
                        y3="0.8386"
                        z3="0.5302"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.9060"
                        y3="0.2088"
                        z3="0.0024"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.3950"
                        y3="2.0204"
                        z3="-0.1221"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5519"
                        y3="2.6303"
                        z3="0.6230"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.2338"
                        y3="-1.4024"
                        z3="1.5363"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9771"
                        y3="-1.8683"
                        z3="-0.0043"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2953"
                        y3="0.2939"
                        z3="-1.0278"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4289"
                        y3="-0.6493"
                        z3="-1.7882"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1655"
                        y3="-2.2672"
                        z3="-1.8248"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3876"
                        y3="-2.1067"
                        z3="-2.0043"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.1344"
                        y3="-1.8412"
                        z3="0.6821"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6561"
                        y3="-0.2962"
                        z3="0.0746"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.0568"
                        y3="-0.9208"
                        z3="1.7196"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.1366"
                        y3="-3.4409"
                        z3="1.4290"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3674"
                        y3="-3.8493"
                        z3="-0.1449"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.1559"
                        y3="-3.7357"
                        z3="-0.0252"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.6320"
                        y3="1.8960"
                        z3="0.2354"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.6423"
                        y3="0.8292"
                        z3="1.6279"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.0863"
                        y3="0.8367"
                        z3="1.5364"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.3109"
                        y3="2.9540"
                        z3="-0.0949"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.1945"
                        y3="3.4946"
                        z3="1.1893"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0137"
                        y3="1.9181"
                        z3="1.3124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10789999999997</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/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8,10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,3,1,2/E:(2,3,4)(13,14)/CRV:7.3,9.3,11.4,12.1,13.1,14.1/rA:32O1O1O1N4NCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s4;s7;s1s2s11;s3s5;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13716.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=000127169.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">000127169</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 12 13 6 8 9 10 7 13 29 7 15 16 11 17 18 19 20 21 22 23 24 25 26 12 27 28 14 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2654 1.2611 1.2282 1.4838 1.535 1.5351 1.5351 1.4467 1.3835 1.0158 1.5307 1.0977 1.0961 1.5328 1.0959 1.0921 1.0948 1.0939 1.0976 1.0899 1.0932 1.094 1.094 1.094 1.5356 1.098 1.0983 1.5052 1.0937 1.0934 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">6 6 6 8 8 9 7 7 13 4 4 4 7 7 15 5 5 5 6 6 11 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 7 7 7 12 12 27 1 1 2 3 3 5 13 13 13 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">8 9 10 9 10 10 13 29 29 7 15 16 15 16 16 6 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 2 11 11 5 14 14 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">110.8158 110.8055 110.8213 108.1016 108.0902 108.0947 123.1046 117.3614 117.5765 111.3573 107.674 107.6988 110.8906 111.2257 107.8265 110.5197 110.9248 107.2599 113.0509 109.2782 105.5161 110.3743 107.9699 108.2909 108.7891 111.2451 110.1162 106.7686 111.5533 110.1011 104.3329 106.5867 116.7449 108.0375 108.076 108.9777 110.5978 110.7203 110.3476 116.7289 109.6489 109.056 106.5443 108.3107 106.0188 129.2535 113.9975 116.7481 125.9571 121.8467 112.1876 109.1707 108.9934 111.8867 109.442 108.2706 109.0479</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 13 13 13 29 29 29 7 7 29 29 4 4 4 15 15 15 16 16 16 5 5 5 6 6 6 17 17 17 7 7 27 27 28 28 3 3 3 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">7 15 16 7 15 16 7 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 11 17 6 11 17 3 14 3 14 5 11 17 5 11 17 5 11 17 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-57.921 -179.6866 64.2765 62.082 -59.6836 -175.7205 -177.92 60.3144 -55.7225 69.87 -171.3364 -52.1265 -51.735 67.0586 -173.7316 -168.5129 -49.7193 69.4906 154.7377 -91.8713 39.4125 -83.6509 29.7401 161.0238 33.124 146.515 -82.2013 -61.0413 58.6602 178.5963 177.345 -62.9534 56.9826 60.5626 -179.7358 -59.7998 145.6813 -88.112 26.6405 -50.6472 75.5596 -169.6879 0.0011 178.9415 -163.6377 15.3027 -54.1487 -179.1565 63.661 65.7305 -59.2773 -176.4598 -174.2852 60.707 -56.4755 175.9077 54.6868 -60.9925 -59.3042 179.475 63.7956 60.07 -61.1509 -176.8302 -33.8622 146.4425 88.9805 -90.7148 -157.3458 22.9589 -37.4193 82.0759 -157.2447 143.5904 -96.9144 23.7649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6827 LenP2D= 22958.</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= 176 RedAO= T EigKep= 2.98D-03 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 28 out of a maximum of 174</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="90">0.00127 0.00214 0.00404 0.00450 0.00594 0.00626 0.00830 0.01198 0.01492 0.02220 0.02478 0.03605 0.03900 0.04103 0.04606 0.04764 0.04807 0.05171 0.05405 0.05592 0.05788 0.05843 0.05950 0.06115 0.06370 0.06505 0.06562 0.06983 0.07073 0.07543 0.07838 0.09321 0.09859 0.12855 0.13795 0.14941 0.15451 0.15788 0.15931 0.15934 0.15985 0.16018 0.16050 0.16092 0.16173 0.16292 0.16448 0.16549 0.17064 0.17443 0.20074 0.21752 0.24363 0.24484 0.24978 0.25860 0.27065 0.27812 0.28588 0.29040 0.29095 0.29799 0.31410 0.31745 0.33369 0.33459 0.33827 0.33957 0.33974 0.34073 0.34167 0.34322 0.34359 0.34395 0.34396 0.34432 0.34512 0.34535 0.34668 0.34803 0.34898 0.34984 0.38738 0.44995 0.48139 0.54915 0.71228 0.78492 0.87837 1.02768</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.85384761D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00113269 0.00000075</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000069 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="164">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="164">2.49389 2.41058 2.41769 2.98030 2.89061 2.88166 2.89361 2.81379 2.59847 1.93117 2.94539 2.08347 2.07567 2.91584 2.07767 2.07813 2.08421 2.08740 2.08236 2.08060 2.08240 2.08264 2.09017 2.08318 2.98105 2.09183 2.09513 2.87784 2.08479 2.08641 2.08504 1.98821 1.90222 1.88253 1.89167 1.87763 1.92120 2.13803 2.04813 2.09292 2.07447 1.83415 1.83423 1.91068 1.89194 1.91339 1.92983 1.91515 1.88169 1.93320 1.92236 1.88025 1.89082 1.87243 1.85565 1.92432 1.97487 1.94094 1.89889 1.87944 1.90382 1.93289 1.91328 1.93469 1.89883 1.85272 1.89590 1.94276 1.91870 1.95258 1.95877 1.92350 1.94502 1.87549 1.88846 1.86897 2.24532 2.00687 2.03098 2.11549 2.12734 2.04035 1.90885 1.90249 1.97938 1.86985 1.90282 1.89731 -0.07692 -2.22152 2.04298 2.03779 -0.10681 -2.12550 -2.15986 1.97872 -0.03997 1.13215 -3.07379 -0.99564 -0.98842 1.08883 -3.11620 -3.06532 -0.98807 1.09009 3.12555 -1.06177 1.03908 -0.98500 1.11087 -3.07147 1.06419 -3.12312 -1.02228 -1.02567 1.06673 -3.11401 3.10568 -1.08510 1.01734 1.04779 3.14019 -1.04055 1.17324 -2.97241 -0.92917 -2.06582 0.07172 2.11495 -0.07635 3.06653 -3.11805 0.02482 -2.03065 2.12559 0.04730 0.07550 -2.05145 2.15344 2.16199 0.03504 -2.04325 3.08717 0.99764 -1.07483 -1.06049 3.13317 1.06070 1.04303 -1.04650 -3.11896 -0.03922 3.09542 2.07810 -1.07045 -2.19247 0.94217 -0.93920 1.09990 -3.06706 2.20111 -2.04298 0.07324</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="164">-0.00004 -0.00007 0.00004 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00003 0.00010 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00006 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00005 0.00008 0.00003 0.00002 0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="164">-0.00004 0.00003 0.00004 -0.00006 -0.00009 0.00009 -0.00005 0.00011 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00008 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00022 -0.00006 -0.00014 -0.00006 -0.00003 0.00007 0.00008 -0.00010 0.00002 -0.00012 -0.00003 -0.00002 0.00005 0.00006 0.00006 0.00006 0.00002 -0.00012 -0.00010 -0.00001 0.00015 0.00003 -0.00006 0.00009 -0.00004 -0.00003 0.00001 -0.00001 -0.00007 -0.00004 0.00013 0.00004 -0.00005 0.00001 0.00002 0.00002 0.00004 0.00000 -0.00008 -0.00002 0.00010 -0.00005 0.00006 -0.00009 0.00001 0.00004 0.00004 -0.00009 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00003 -0.00001 -0.00083 -0.00079 -0.00084 -0.00080 -0.00076 -0.00081 -0.00083 -0.00079 -0.00084 0.00061 0.00054 0.00058 0.00058 0.00052 0.00055 0.00055 0.00049 0.00052 0.00097 0.00107 0.00095 0.00116 0.00127 0.00115 0.00113 0.00124 0.00112 0.00125 0.00132 0.00124 0.00109 0.00115 0.00107 0.00113 0.00120 0.00112 0.00047 0.00040 0.00052 0.00057 0.00050 0.00062 0.00002 -0.00024 -0.00008 -0.00034 0.00062 0.00062 0.00051 0.00054 0.00054 0.00042 0.00068 0.00068 0.00057 -0.00009 -0.00022 -0.00026 -0.00007 -0.00020 -0.00024 -0.00005 -0.00017 -0.00021 0.00011 -0.00001 0.00026 0.00014 0.00025 0.00013 0.00060 0.00058 0.00060 0.00086 0.00084 0.00086</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="164">0.00004 -0.00011 0.00000 0.00003 0.00015 -0.00013 -0.00007 -0.00012 0.00006 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00004 0.00003 -0.00006 0.00005 0.00005 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00017 0.00002 0.00000 -0.00007 0.00003 -0.00003 0.00001 -0.00044 -0.00015 0.00042 0.00010 0.00013 -0.00005 -0.00012 0.00019 -0.00011 0.00037 0.00011 0.00018 -0.00051 0.00015 -0.00032 -0.00021 0.00010 0.00005 0.00006 0.00004 -0.00003 -0.00003 0.00014 -0.00018 0.00004 -0.00005 0.00008 0.00009 0.00011 0.00005 0.00014 -0.00016 -0.00023 -0.00003 -0.00006 -0.00005 0.00030 -0.00006 -0.00012 -0.00014 0.00001 -0.00017 0.00018 0.00004 0.00010 0.00008 -0.00017 0.00009 -0.00010 0.00008 0.00003 0.00012 -0.00007 0.00002 0.00003 -0.00009 0.00000 0.00148 0.00182 0.00206 0.00119 0.00154 0.00177 0.00129 0.00164 0.00187 -0.00191 -0.00180 -0.00173 -0.00150 -0.00138 -0.00131 -0.00157 -0.00146 -0.00139 0.00013 0.00041 0.00023 -0.00045 -0.00017 -0.00035 -0.00026 0.00002 -0.00016 0.00021 0.00052 0.00032 0.00041 0.00072 0.00053 0.00025 0.00055 0.00036 -0.00060 -0.00060 -0.00055 -0.00108 -0.00108 -0.00103 0.00008 0.00017 0.00056 0.00065 -0.00013 -0.00015 -0.00018 -0.00015 -0.00017 -0.00020 -0.00074 -0.00077 -0.00079 0.00025 0.00011 0.00008 0.00009 -0.00005 -0.00008 0.00016 0.00002 -0.00001 -0.00080 -0.00060 -0.00075 -0.00056 -0.00052 -0.00032 -0.00181 -0.00176 -0.00179 -0.00190 -0.00184 -0.00188</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="164">-0.00001 -0.00008 0.00005 -0.00002 0.00006 -0.00005 -0.00012 -0.00002 0.00004 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00003 -0.00005 0.00009 0.00003 0.00005 0.00004 0.00001 -0.00003 0.00001 -0.00009 0.00000 0.00004 -0.00007 0.00002 -0.00001 0.00001 -0.00022 -0.00022 0.00028 0.00004 0.00010 0.00002 -0.00004 0.00009 -0.00008 0.00025 0.00007 0.00016 -0.00046 0.00021 -0.00026 -0.00016 0.00012 -0.00007 -0.00004 0.00003 0.00012 0.00000 0.00009 -0.00009 0.00000 -0.00008 0.00009 0.00008 0.00004 0.00002 0.00027 -0.00012 -0.00028 -0.00002 -0.00003 -0.00003 0.00034 -0.00006 -0.00020 -0.00016 0.00012 -0.00022 0.00023 -0.00005 0.00011 0.00012 -0.00013 0.00000 -0.00008 0.00005 0.00003 0.00007 -0.00002 0.00002 0.00001 -0.00006 -0.00001 0.00065 0.00103 0.00122 0.00040 0.00078 0.00096 0.00046 0.00084 0.00103 -0.00130 -0.00126 -0.00116 -0.00091 -0.00087 -0.00076 -0.00101 -0.00097 -0.00087 0.00109 0.00148 0.00119 0.00071 0.00110 0.00080 0.00087 0.00126 0.00096 0.00146 0.00184 0.00157 0.00150 0.00187 0.00160 0.00138 0.00175 0.00148 -0.00013 -0.00020 -0.00004 -0.00051 -0.00058 -0.00041 0.00010 -0.00007 0.00048 0.00031 0.00050 0.00047 0.00033 0.00039 0.00037 0.00022 -0.00006 -0.00009 -0.00023 0.00016 -0.00010 -0.00018 0.00002 -0.00024 -0.00031 0.00011 -0.00015 -0.00023 -0.00069 -0.00062 -0.00049 -0.00042 -0.00027 -0.00019 -0.00121 -0.00118 -0.00120 -0.00104 -0.00100 -0.00103</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="164">2.49388 2.41050 2.41774 2.98028 2.89067 2.88161 2.89349 2.81377 2.59851 1.93119 2.94538 2.08349 2.07571 2.91585 2.07771 2.07815 2.08416 2.08749 2.08239 2.08064 2.08244 2.08265 2.09013 2.08319 2.98096 2.09183 2.09517 2.87777 2.08481 2.08640 2.08506 1.98799 1.90200 1.88281 1.89171 1.87773 1.92122 2.13799 2.04822 2.09283 2.07472 1.83423 1.83439 1.91022 1.89215 1.91313 1.92967 1.91527 1.88161 1.93316 1.92239 1.88037 1.89082 1.87252 1.85556 1.92431 1.97479 1.94103 1.89897 1.87948 1.90384 1.93316 1.91316 1.93442 1.89881 1.85269 1.89587 1.94310 1.91863 1.95238 1.95861 1.92362 1.94480 1.87572 1.88841 1.86908 2.24544 2.00674 2.03098 2.11542 2.12739 2.04038 1.90892 1.90247 1.97939 1.86986 1.90276 1.89730 -0.07627 -2.22049 2.04419 2.03819 -0.10603 -2.12454 -2.15940 1.97956 -0.03894 1.13084 -3.07505 -0.99679 -0.98933 1.08796 -3.11697 -3.06633 -0.98904 1.08922 3.12664 -1.06028 1.04026 -0.98429 1.11197 -3.07067 1.06506 -3.12186 -1.02132 -1.02420 1.06857 -3.11244 3.10718 -1.08323 1.01894 1.04917 -3.14124 -1.03907 1.17311 -2.97261 -0.92921 -2.06633 0.07114 2.11454 -0.07625 3.06645 -3.11757 0.02513 -2.03015 2.12606 0.04763 0.07589 -2.05109 2.15367 2.16193 0.03496 -2.04348 3.08733 0.99753 -1.07500 -1.06046 3.13293 1.06039 1.04315 -1.04665 -3.11919 -0.03991 3.09480 2.07761 -1.07087 -2.19274 0.94197 -0.94041 1.09872 -3.06826 2.20007 -2.04398 0.07221</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">0.000096 0.000023 0.005950 0.001133</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">-3.714275e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">12 12 13 6 8 9 10 7 13 29 7 15 16 11 17 18 19 20 21 22 23 24 25 26 12 27 28 14 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3197 1.2756 1.2794 1.5771 1.5296 1.5249 1.5312 1.489 1.375 1.0219 1.5586 1.1025 1.0984 1.543 1.0995 1.0997 1.1029 1.1046 1.1019 1.101 1.102 1.1021 1.1061 1.1024 1.5775 1.107 1.1087 1.5229 1.1032 1.1041 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">6 6 6 8 8 9 7 7 13 4 4 4 7 7 15 5 5 5 6 6 11 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 7 7 7 12 12 27 1 1 2 3 3 5 13 13 13 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">8 9 10 9 10 10 13 29 29 7 15 16 15 16 16 6 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 2 11 11 5 14 14 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">113.9161 108.9891 107.8612 108.385 107.5804 110.0766 122.5001 117.3492 119.9154 118.8586 105.0892 105.0936 109.4741 108.4002 109.629 110.571 109.73 107.8126 110.7644 110.1432 107.7306 108.3358 107.2825 106.3211 110.2553 113.1516 111.2078 108.7984 107.6839 109.0809 110.7462 109.623 110.8497 108.795 106.1532 108.627 111.312 109.9333 111.8743 112.2295 110.2084 111.4415 107.4574 108.2009 107.0843 128.6471 114.9851 116.3664 121.2088 121.8876 116.9035 109.3692 109.0044 113.4099 107.1344 109.0234 108.7081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 13 13 13 29 29 29 7 7 29 29 4 4 4 15 15 15 16 16 16 5 5 5 6 6 6 17 17 17 7 7 27 27 28 28 3 3 3 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">7 15 16 7 15 16 7 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 11 17 6 11 17 3 14 3 14 5 11 17 5 11 17 5 11 17 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-4.407 -127.2834 117.0539 116.7568 -6.1196 -121.7822 -123.751 113.3726 -2.29 64.8671 -176.1152 -57.0458 -56.6324 62.3853 -178.5453 -175.6298 -56.6122 62.4573 179.0808 -60.8347 59.5347 -56.4363 63.6482 -175.9823 60.9738 -178.9417 -58.5722 -58.7663 61.1194 -178.4195 177.9424 -62.1719 58.2892 60.034 -180.0803 -59.6192 67.2218 -170.3064 -53.2376 -118.3627 4.1091 121.1779 -4.3743 175.699 -178.651 1.4223 -116.3475 121.7873 2.7099 4.3257 -117.5395 123.3832 123.8729 2.0078 -117.0696 176.8816 57.1604 -61.5831 -60.7614 179.5174 60.7739 59.7614 -59.9598 -178.7033 -2.247 177.3545 119.0662 -61.3323 -125.6194 53.9821 -53.812 63.0198 -175.7299 126.1142 -117.0541</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.8145"
                                 y3="-0.2488"
                                 z3="-1.1738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.8998"
                                 y3="0.2215"
                                 z3="0.7786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.0074"
                                 y3="2.4699"
                                 z3="-1.1974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.1185"
                                 y3="-1.8465"
                                 z3="-0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.8435" y3="0.9482" z3="0.5564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.1743"
                                 y3="-1.2745"
                                 z3="0.4477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.2943"
                                 y3="0.2025"
                                 z3="0.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2805"
                                 y3="-1.6981"
                                 z3="-1.5223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2965"
                                 y3="-1.1323"
                                 z3="0.6742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2043"
                                 y3="-3.3399"
                                 z3="0.3418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6087"
                                 y3="0.8386"
                                 z3="0.5302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.9060"
                                 y3="0.2088"
                                 z3="0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.3950"
                                 y3="2.0204"
                                 z3="-0.1221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.5519"
                                 y3="2.6303"
                                 z3="0.6230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.2338"
                                 y3="-1.4024"
                                 z3="1.5363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.9771"
                                 y3="-1.8683"
                                 z3="-0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.2953"
                                 y3="0.2939"
                                 z3="-1.0278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.4289"
                                 y3="-0.6493"
                                 z3="-1.7882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.1655"
                                 y3="-2.2672"
                                 z3="-1.8248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3876"
                                 y3="-2.1067"
                                 z3="-2.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.1344"
                                 y3="-1.8412"
                                 z3="0.6821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.6561"
                                 y3="-0.2962"
                                 z3="0.0746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.0568"
                                 y3="-0.9208"
                                 z3="1.7196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.1366"
                                 y3="-3.4409"
                                 z3="1.4290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3674"
                                 y3="-3.8493"
                                 z3="-0.1449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.1559"
                                 y3="-3.7357"
                                 z3="-0.0252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.6320"
                                 y3="1.8960"
                                 z3="0.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.6423"
                                 y3="0.8292"
                                 z3="1.6279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.0863"
                                 y3="0.8367"
                                 z3="1.5364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.3109"
                                 y3="2.9540"
                                 z3="-0.0949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.1945"
                                 y3="3.4946"
                                 z3="1.1893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0137"
                                 y3="1.9181"
                                 z3="1.3124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10789999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8,10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,3,1,2/E:(2,3,4)(13,14)/CRV:7.3,9.3,11.4,12.1,13.1,14.1/rA:32O1O1O1N4NCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s4;s7;s1s2s11;s3s5;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.282745 0.000000 4.690289 5.748086 0.000000 4.403598 5.483704 4.479956 0.000000 4.219877 4.803786 2.327713 2.863392 0.000000 3.263737 4.028258 4.257147 1.483825 2.447065 0.000000 2.843936 3.675625 2.903001 2.489769 1.446658 1.530661 0.000000 4.357860 5.984523 4.189555 1.535003 3.393356 2.485313 2.934208 0.000000 5.506178 6.343328 4.259168 1.535090 2.540387 2.485232 2.977568 2.485357 0.000000 5.291757 6.239087 6.013458 1.535110 4.308600 2.485484 3.856346 2.485193 2.485335 0.000000 2.353722 2.385719 3.534080 3.864168 2.454788 2.555289 1.532754 4.358335 4.376730 5.040667 0.000000 1.265392 1.261065 4.676194 4.518948 3.861655 3.140168 2.612441 4.846417 5.414413 5.440867 1.535646 0.000000 4.896451 5.664116 1.228232 3.878599 1.383520 3.693743 2.488622 3.975036 3.374361 5.383715 3.293078 4.668618 0.000000 6.349485 6.888466 2.392711 4.742191 2.398443 4.765539 3.782488 4.995380 3.771606 6.126858 4.530937 6.003122 1.505181 0.000000 3.916050 4.080529 4.899837 2.096591 2.765158 1.097702 2.178566 3.425723 2.686743 2.692372 2.815079 3.476991 4.137492 4.985671 0.000000 2.714139 3.677278 4.917490 2.095714 3.400241 1.096080 2.181544 2.725812 3.423232 2.654034 2.830533 2.834615 4.556613 5.751934 1.772853 0.000000 2.581125 4.032461 2.541804 2.762273 2.057830 2.156761 1.095919 2.587613 3.412957 4.162824 2.109285 2.807901 2.580351 4.036143 3.075032 2.487471 0.000000 4.306313 5.978444 3.202517 2.171686 2.896869 2.821413 2.669595 1.092111 2.655077 3.438993 4.100712 4.768012 3.147116 4.222652 3.792629 3.233743 2.107297 0.000000 5.412776 7.054019 4.916802 2.142846 4.213857 3.409454 3.964686 1.094809 2.747755 2.601681 5.425551 5.932061 4.677218 5.488765 4.219184 3.653666 3.640052 1.778066 0.000000 3.794070 5.616658 4.688337 2.146327 4.012162 2.649640 3.174350 1.093869 3.430411 2.773439 4.368489 4.498465 4.646556 5.833187 3.663062 2.432949 2.680072 1.804167 1.794132 0.000000 6.431914 7.331031 5.161611 2.129174 3.611755 3.365054 4.039105 2.883887 1.097578 2.467223 5.449899 6.414899 4.310940 4.509669 3.502424 4.168490 4.386941 3.229820 2.721175 3.851252 0.000000 5.611436 6.613883 3.462298 2.184876 2.250818 3.017853 2.992268 2.531341 1.089906 3.382784 4.436650 5.585445 2.644938 2.979262 3.422246 3.959528 3.205350 2.258478 2.780872 3.570130 1.727672 0.000000 5.705516 6.137704 4.594233 2.169106 2.513621 2.592420 3.086988 3.422974 1.093183 2.911552 4.236278 5.371606 3.532774 3.749396 2.347847 3.615818 3.815243 3.573882 3.793070 4.249708 1.756350 1.858847 0.000000 5.707474 6.261112 6.469330 2.143210 4.484589 2.715639 4.145388 3.430485 2.691603 1.093978 5.163200 5.630108 5.683175 6.285871 2.458656 2.999191 4.694138 4.269525 3.608798 3.758808 2.666103 3.745987 2.698540 0.000000 4.913932 5.969360 6.438140 2.143704 4.871807 2.697074 4.110802 2.712682 3.431390 1.093968 5.131972 5.215843 5.959015 6.880910 3.029058 2.398293 4.287749 3.750629 2.925452 2.548417 3.517483 4.232121 3.860899 1.798783 0.000000 6.179209 7.278532 6.418923 2.155403 4.898936 3.422130 4.639063 2.675714 2.699374 1.094024 5.950202 6.417373 5.806982 6.411157 3.686901 3.647370 4.821956 3.628025 2.322745 3.114059 2.246523 3.477114 3.313278 1.800160 1.796097 0.000000 2.825654 2.870877 3.057566 4.650639 2.670106 3.496002 2.164869 4.948709 4.979584 5.955717 1.097973 2.126972 3.050575 4.265495 3.811397 3.828355 2.439091 4.465716 5.999805 5.011651 6.073284 4.818651 4.872828 6.129627 6.095137 6.792065 0.000000 3.222679 2.487351 4.206558 4.176308 2.709516 2.823730 2.157476 4.985355 4.502352 5.209470 1.098254 2.150368 3.702249 4.673874 2.640512 3.222278 3.025508 4.825761 6.000681 5.092434 5.553597 4.706964 4.093196 5.098588 5.391667 6.164201 1.754202 0.000000 4.872344 5.080741 3.185472 3.093648 1.015768 2.689153 2.115501 3.977257 2.466766 4.345685 2.876711 4.322716 2.060841 2.489836 2.599275 3.734756 2.962866 3.657668 4.700695 4.657074 3.477886 2.425818 2.015996 4.279244 5.030128 4.948685 3.194350 2.730144 0.000000 6.995890 7.760396 2.599225 5.278243 3.245842 5.506473 4.538013 5.272763 4.279996 6.651440 5.391487 6.796722 2.131437 1.093729 5.848413 6.453660 4.577239 4.403744 5.618312 6.148347 4.860949 3.319833 4.458615 6.924204 7.412934 6.789033 5.065641 5.658357 3.477491 0.000000 6.684861 6.929816 2.855793 5.577360 2.951257 5.376383 4.277578 5.928938 4.656601 6.957668 4.685411 6.182258 2.128905 1.093364 5.477012 6.343849 4.621592 5.159802 6.502613 6.696158 5.441638 3.978165 4.449262 7.019813 7.684481 7.331694 4.255297 4.692309 2.900520 1.785432 0.000000 6.696608 7.138619 3.260187 4.415262 2.494396 4.593881 3.929873 4.910846 3.197908 5.644693 4.810794 6.299258 2.165282 1.093508 4.649958 5.656590 4.366239 4.326298 5.298887 5.839171 3.813684 2.561865 3.023379 5.679435 6.510724 5.872857 4.768956 4.792033 2.221367 1.772543 1.780897 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6947282 0.5327529 0.3580032</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-10.01577 -10.01156 -10.00828 -10.00156 -9.98656 -9.95129 -9.91457 -9.90198 -9.85614 -1.00027 -0.97916 -0.87925 -0.86678 -0.78278 -0.76222 -0.74765 -0.74302 -0.70573 -0.66572 -0.62291 -0.57890 -0.56270 -0.53829 -0.53233 -0.52476 -0.47525 -0.46571 -0.45352 -0.44427 -0.43764 -0.42928 -0.42344 -0.42179 -0.41105 -0.40318 -0.39541 -0.37657 -0.36663 -0.35892 -0.34435 -0.33121 -0.30795 -0.28437 -0.25284 -0.24274 -0.23267 -0.21662 -0.12316 -0.10629 -0.09721</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.04574 -0.03651 -0.01084 -0.00024 0.00126 0.02651 0.04457 0.05466 0.06205 0.06627 0.07895 0.08379 0.09236 0.09583 0.10521 0.10813 0.12128 0.12544 0.13579 0.14201 0.16108 0.16397 0.17263 0.17852 0.18775 0.19144 0.20245 0.21007 0.22191 0.22923 0.23101 0.23364 0.24352 0.24907 0.24941 0.25762 0.26332 0.26641 0.28147 0.29710 0.30723 0.31968 0.32437 0.35006 0.35896 0.38320 0.39055 0.40070 0.41786 0.41807 0.44549 0.45133 0.46153 0.49566 0.50678 0.51247 0.52983 0.54636 0.56580 0.59519 0.62588 0.63958 0.64383 0.67306 0.70146 0.70728 0.72346 0.75680 0.77845 0.79202 0.81907 0.82327 0.83303 0.86282 0.87288 0.88202 0.89077 0.91144 0.93102 0.94669 0.94804 0.95846 0.97270 0.98835 1.00426 1.04089 1.04647 1.05734 1.06579 1.08067 1.08694 1.12087 1.12877 1.16338 1.16713 1.19310 1.21062 1.23927 1.24623 1.28314 1.30974 1.36967 1.51970 1.59894 1.68363 1.70405 1.80765 22.40381 22.41982 22.50060 22.52627 22.52905 22.55346 22.60825 22.62928 22.70172 31.39220 31.50634 41.54743 41.62904 41.69026</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-18.74624 -18.62442 -18.62111 -14.19143 -14.03974 -10.01577 -10.01156 -10.00828 -10.00156 -9.98656 -9.95129 -9.91457 -9.90198 -9.85614 -1.00027 -0.97916 -0.87925 -0.86678 -0.78278 -0.76222 -0.74765 -0.74302 -0.70573 -0.66572 -0.62291 -0.57890 -0.56270 -0.53829 -0.53233 -0.52476 -0.47525 -0.46571 -0.45352 -0.44427 -0.43764 -0.42928 -0.42344 -0.42179 -0.41105 -0.40318 -0.39541 -0.37657 -0.36663 -0.35892 -0.34435 -0.33121 -0.30795 -0.28437 -0.25284 -0.24274 -0.23267 -0.21662 -0.12316 -0.10629 -0.09721 -0.04574 -0.03651 -0.01084 -0.00024 0.00126 0.02651 0.04457 0.05466 0.06205 0.06627 0.07895 0.08379 0.09236 0.09583 0.10521 0.10813 0.12128 0.12544 0.13579 0.14201 0.16108 0.16397 0.17263 0.17852 0.18775 0.19144 0.20245 0.21007 0.22191 0.22923 0.23101 0.23364 0.24352 0.24907 0.24941 0.25762 0.26332 0.26641 0.28147 0.29710 0.30723 0.31968 0.32437 0.35006 0.35896 0.38320 0.39055 0.40070 0.41786 0.41807 0.44549 0.45133 0.46153 0.49566 0.50678 0.51247 0.52983 0.54636 0.56580 0.59519 0.62588 0.63958 0.64383 0.67306 0.70146 0.70728 0.72346 0.75680 0.77845 0.79202 0.81907 0.82327 0.83303 0.86282 0.87288 0.88202 0.89077 0.91144 0.93102 0.94669 0.94804 0.95846 0.97270 0.98835 1.00426 1.04089 1.04647 1.05734 1.06579 1.08067 1.08694 1.12087 1.12877 1.16338 1.16713 1.19310 1.21062 1.23927 1.24623 1.28314 1.30974 1.36967 1.51970 1.59894 1.68363 1.70405 1.80765 22.40381 22.41982 22.50060 22.52627 22.52905 22.55346 22.60825 22.62928 22.70172 31.39220 31.50634 41.54743 41.62904 41.69026</array>
                     <matrix cols="176"
                             dataType="xsd:double"
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                             rows="176">1.13243 0.85936 0.95796 0.84380 1.27200 1.08682 1.04997 0.49352 0.42646 0.27647 1.13246 0.85931 0.96302 0.84199 1.12785 1.10101 1.17152 0.32284 0.43723 0.40088 1.13246 0.85923 0.97287 0.84160 1.19850 1.14325 1.06089 0.38338 0.37225 0.24090 1.15945 0.83081 0.83263 0.75546 1.01273 0.98813 0.99696 0.16382 0.15648 0.15436 1.15916 0.83104 0.82430 0.70416 1.07628 1.06628 0.98339 0.30014 0.26790 0.15965 1.17432 0.81399 0.73546 0.65876 0.77576 0.92774 0.94082 0.06517 0.14943 0.27051 1.17429 0.81404 0.73168 0.55424 0.84495 0.81431 0.96394 0.01771 -0.01329 0.16367 1.17429 0.81418 0.73940 0.71866 0.98256 0.99673 0.69738 0.20562 0.21787 0.03813 1.17430 0.81411 0.73763 0.70420 0.80653 0.94207 0.92166 0.12789 0.17816 0.18860 1.17432 0.81417 0.74181 0.69881 0.98305 0.71660 0.97051 0.20974 0.04915 0.19619 1.17430 0.81401 0.73272 0.63821 0.85620 0.91769 0.90654 0.10033 0.21472 0.17277 1.17451 0.81411 0.79474 0.18105 0.86248 0.78264 0.85048 0.14988 0.19751 0.12193 1.17446 0.81418 0.78966 0.20949 0.85187 0.81571 0.84985 0.09594 0.13473 0.07883 1.17415 0.81426 0.72759 0.70434 0.90191 0.93240 0.92512 0.19358 0.20678 0.22071 0.51591 0.22459 0.50600 0.15327 0.50927 0.18648 0.50910 0.18495 0.51305 0.25508 0.50763 0.19321 0.51684 0.23538 0.50914 0.18820 0.51511 0.23085 0.51124 0.22506 0.50975 0.21194 0.51193 0.23972 0.51100 0.24529 0.51336 0.31086 0.50445 0.20897 0.50780 0.23188 0.50717 0.22461 0.51743 0.28393</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">18.4875 -8.4699 3.9400</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">20.7135</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.1744 -68.7635 -87.4903</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.9578 2.1055 6.2358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-31.3650 25.0459 6.3191 -8.9578 2.1055 6.2358</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">203.1350 -55.4754 3.1113 14.1781 -3.6265 -8.5053 19.4873 -12.5776 15.4834 13.8111</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2836.4518 -1472.5316 -422.9784 -13.8260 45.8661 -53.3457 37.1462 -12.9888 -2.3029 -567.5486 -490.8444 -349.4611 -19.7363 16.3318 -15.7646</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.800794"
                                 y3="-1.551059"
                                 z3="-0.680048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.737298"
                                 y3="-0.741553"
                                 z3="0.352524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.502875"
                                 y3="1.169695"
                                 z3="-0.358054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.150076"
                                 y3="-1.85638"
                                 z3="-0.161754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.51423"
                                 y3="1.676323"
                                 z3="0.709334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.467303"
                                 y3="-0.826337"
                                 z3="0.818092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.188193"
                                 y3="0.456646"
                                 z3="0.223441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.98838"
                                 y3="-1.505175"
                                 z3="-1.641729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.639883"
                                 y3="-1.929984"
                                 z3="0.155107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.496661"
                                 y3="-3.222772"
                                 z3="0.063405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.682829"
                                 y3="0.531776"
                                 z3="0.599287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.50062"
                                 y3="-0.697111"
                                 z3="0.042893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.807637"
                                 y3="1.975961"
                                 z3="0.351459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.367439"
                                 y3="3.305297"
                                 z3="0.840005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.259072"
                                 y3="-0.538671"
                                 z3="1.529365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.308393"
                                 y3="-1.401009"
                                 z3="1.342045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.119103"
                                 y3="0.443364"
                                 z3="-0.873764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.521803"
                                 y3="-0.562923"
                                 z3="-1.833968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.440148"
                                 y3="-2.32544"
                                 z3="-2.224396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.098273"
                                 y3="-1.434686"
                                 z3="-1.827112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.110747"
                                 y3="-2.662561"
                                 z3="-0.520085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.064959"
                                 y3="-0.92639"
                                 z3="-0.000838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.770293"
                                 y3="-2.253048"
                                 z3="1.200543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.634329"
                                 y3="-3.512784"
                                 z3="1.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.574337"
                                 y3="-3.095904"
                                 z3="-0.182067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.984659"
                                 y3="-3.959343"
                                 z3="-0.595795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.136877"
                                 y3="1.450095"
                                 z3="0.179919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.822832"
                                 y3="0.571859"
                                 z3="1.698377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.030115"
                                 y3="2.343917"
                                 z3="1.259195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.314667"
                                 y3="3.128175"
                                 z3="1.377115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.602135"
                                 y3="3.93918"
                                 z3="-0.032983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.676469"
                                 y3="3.855442"
                                 z3="1.50129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10789999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8,10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,3,1,2/E:(2,3,4)(13,14)/CRV:7.3,9.3,11.4,12.1,13.1,14.1/rA:32O1O1O1N4NCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s4;s7;s1s2s11;s3s5;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.339134 0.000000 5.101741 6.564872 0.000000 3.011559 5.039221 3.320502 0.000000 4.207816 4.903970 2.313158 3.693655 0.000000 2.813168 4.231147 3.083994 1.577107 2.505461 0.000000 2.729040 3.748131 2.844016 2.699894 1.488993 1.558631 0.000000 2.950666 5.185768 3.331133 1.529646 3.984249 2.604431 2.951597 0.000000 4.534389 6.489975 3.144856 1.524907 4.222679 2.525409 3.701174 2.477204 0.000000 2.936945 4.915937 4.847297 1.531233 4.941524 2.512631 3.746031 2.469699 2.504618 0.000000 2.447206 2.429629 4.340918 3.782569 2.479751 2.552531 1.542998 4.038153 4.994337 4.374240 0.000000 1.319708 1.275624 5.355436 3.835801 3.894438 3.070212 2.590574 3.957783 5.287470 3.919576 1.577504 0.000000 5.150210 6.175046 1.279387 3.922068 1.375050 3.141197 2.511582 4.094177 3.998449 5.369214 3.785558 5.079529 0.000000 6.577912 7.340466 2.452444 5.397073 2.470833 4.547680 3.876366 5.585825 5.286916 6.835100 4.914777 6.352374 1.522888 0.000000 3.907585 5.137103 2.833358 2.146654 2.476578 1.102524 2.188760 3.326145 2.393946 3.151936 3.265836 4.045984 2.830506 4.059530 0.000000 2.517665 3.629245 4.171581 2.143807 3.247614 1.098398 2.171774 3.255055 3.221951 2.366823 2.485240 2.643696 4.106431 5.437043 1.798794 0.000000 2.615978 3.999893 2.769166 2.721506 2.104161 2.195083 1.099458 2.369197 3.781978 3.833797 2.150101 2.795097 2.749973 4.160595 2.939181 2.889178 0.000000 3.653436 5.698315 2.478465 2.146511 3.535224 2.866144 2.862960 1.099697 2.659958 3.424286 4.169983 4.440777 3.362101 4.777903 3.373666 3.760195 2.151087 0.000000 3.672654 5.996262 4.102266 2.135099 5.047593 3.528522 4.047642 1.102919 2.694027 2.632377 5.088207 4.829256 5.027139 6.477315 4.161256 4.078170 3.452788 1.807088 0.000000 2.056180 4.298109 3.963194 2.123586 4.060430 2.772557 2.791056 1.104605 3.416432 2.669317 3.502171 3.132445 4.473386 5.971657 3.729768 3.176294 2.106272 1.839746 1.821542 0.000000 5.038280 7.165713 3.883549 2.150014 5.203776 3.485719 4.600575 2.664971 1.101937 2.736375 5.868148 5.972218 4.896282 6.165848 3.484230 4.092623 4.494863 2.942705 2.410234 3.676113 0.000000 4.952484 6.813936 2.199345 2.134842 3.712773 2.725523 3.542046 2.709187 1.101004 3.445817 5.002788 5.570472 3.182548 4.370438 2.398557 3.661708 3.574420 2.423594 3.088942 3.687775 1.812734 0.000000 4.992419 6.734426 3.770400 2.153672 4.557528 2.735971 4.129142 3.437010 1.101960 2.720818 5.286497 5.616371 4.419522 5.584575 2.308896 3.197546 4.463406 3.691004 3.674878 4.250304 1.801158 1.813882 0.000000 3.606949 5.232240 5.253088 2.155614 5.206536 2.708258 4.151218 3.430786 2.730218 1.102087 4.690036 4.348693 5.664813 7.040384 3.066777 2.323500 4.492738 4.266337 3.637133 3.677922 3.088344 3.721360 2.481157 0.000000 2.034386 3.979080 5.262656 2.123778 4.975311 2.690031 3.596409 2.665167 3.435734 1.106069 3.872897 3.084701 5.628700 7.118571 3.581875 2.294845 3.634845 3.679480 2.970332 2.385886 3.725841 4.240768 3.715988 1.823199 0.000000 3.683162 5.792268 5.354301 2.153650 5.803912 3.475984 4.641949 2.667759 2.724320 1.102373 5.358532 4.816354 6.066500 7.533167 4.036410 3.460099 4.547460 3.654760 2.351479 3.010445 2.491511 3.725644 3.053974 1.805052 1.829527 0.000000 3.139971 2.719275 4.679246 4.674781 2.712900 3.517266 2.187740 4.671108 5.851750 5.365144 1.106950 2.182104 3.983109 4.915929 4.160368 3.580877 2.489009 4.636153 5.729790 4.062762 6.703842 5.721840 6.231794 5.761005 4.820650 6.293468 0.000000 3.188130 2.683570 4.826807 4.265515 2.767653 2.823928 2.204712 4.834593 5.343849 4.738396 1.108695 2.193241 4.118980 5.076106 3.280240 2.512510 3.087897 4.995175 5.867668 4.407879 6.302639 5.387261 5.415232 4.801993 4.306657 5.803191 1.782031 0.000000 4.697532 4.907686 3.226505 4.588512 1.021930 3.239214 2.158603 4.926277 5.158888 5.717991 2.539842 4.102516 2.082477 2.616914 3.169276 3.756164 2.858239 4.519494 6.008325 4.879322 6.172169 4.675690 5.383105 5.895969 5.653766 6.648447 2.530258 2.558692 0.000000 7.231535 8.108933 2.739609 5.647952 3.224323 4.904911 4.553906 5.999413 5.247248 7.071175 5.685180 7.087350 2.156549 1.103223 4.206473 5.800112 4.905654 5.210529 6.799015 6.537196 6.097013 4.289592 5.411569 7.166160 7.502970 7.717138 5.828256 5.747335 3.437519 0.000000 7.067334 7.889631 2.790263 5.976083 3.167160 5.290745 4.469868 5.901971 5.872298 7.465645 5.510996 6.894857 2.152498 1.104083 4.929087 6.235342 4.509187 4.967855 6.737800 6.276108 6.639197 4.887638 6.316134 7.792823 7.720401 8.082057 5.357155 5.823812 3.338162 1.775896 0.000000 6.788214 7.194505 3.369472 5.972246 2.593560 4.883431 4.081872 6.252059 6.017602 7.318509 4.810951 6.348286 2.207207 1.103357 4.413982 5.620971 4.528491 5.538033 7.220795 6.497186 6.973340 5.200982 6.212935 7.451440 7.498068 8.120791 4.698226 4.802694 2.292542 1.796672 1.793840 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8069061 0.5212528 0.3508377</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= 173 173 174 174 174 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6822 LenP2D= 22898.</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= 176 RedAO= T EigKep= 2.82D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32.</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">-687.516885294416</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.126036082056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.390849212360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.223181093212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.097145011155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.814929668553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.408251424659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.942246321302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.127316652749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.951384841058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009138519756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.966100883084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014716042026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.967386255136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001285372052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.967863761412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000477506276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.967939728061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075966648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.967965059547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025331486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.967984584846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019525300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.967987792766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003207919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.968191591536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203798771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.968191951914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.968191920609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.968192006604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.968192012999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.968192013774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.968192013909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.968192013897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.968192013911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-687.968192014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.855917767910e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.593012543555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.226244016699e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   939524096 MDV=   818096767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096767 LenY=   818065350</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=  15576 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">7.27354082e+00 -3.33230137e+00 1.55012806e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008369147 -0.023552197 -0.049253626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028075959 0.002925952 0.025763989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019046535 0.008723914 -0.049539838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032941934 -0.008550299 -0.010459128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002798019 0.008529120 -0.000015583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020460744 0.010921147 0.006205412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020556986 0.005130932 -0.011680340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639279 -0.004743144 0.002585563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023566765 -0.027378490 -0.005498535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004872871 0.008952992 -0.001282866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004965382 0.004006404 0.020455371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009329031 0.000763822 0.009294289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015270760 -0.006882833 0.041230889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007030975 0.001800318 0.002292370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005400 -0.001188062 0.006837196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007829698 0.004546950 -0.004359323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003619588 0.000830895 -0.006382232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003321586 0.003736295 -0.000242855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004000735 -0.003088156 -0.001082090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004191477 0.001053936 -0.002767779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003524374 -0.009108494 0.001214713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006227117 0.005080526 0.005443001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000607634 0.004620113 0.000439563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709416 -0.001984273 0.004249116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003685494 -0.002948665 -0.000624960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003318059 -0.001729035 -0.000778065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004825059 0.004386930 -0.004043972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000362552 0.000584508 0.008978160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705282 0.005128853 0.004387807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002736178 0.004818002 -0.002525070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000999861 0.007256230 0.003647888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004558819 -0.002644193 0.007510936</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049539838</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012494732</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">-688.038061266948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038081481069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020214120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038079707586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001773483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038081725353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002017768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038081764640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038081777719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038081778981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038081779131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038081779126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-688.038081779</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.847293688976e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.598645354451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.230138553501e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   939524096 MDV=   818096767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096767 LenY=   818065350</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=  15576 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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.751578 -18.668683 -18.662204 -14.140541 -14.046569 -10.022184 -9.965375 -9.963198 -9.959474 -9.949871 -9.945819 -9.940948 -9.920248 -9.888266 -0.963656 -0.935943 -0.887638 -0.862297 -0.808944 -0.734201 -0.693986 -0.687371 -0.681987 -0.657278 -0.592152 -0.564382 -0.548650 -0.493147 -0.485297 -0.471956 -0.460902 -0.442285 -0.423335 -0.417008 -0.409496 -0.401795 -0.397341 -0.381607 -0.374196 -0.371804 -0.369447 -0.366465 -0.360648 -0.352794 -0.339402 -0.331578 -0.318657 -0.312820 -0.280654 -0.270905 -0.240534 -0.225120 -0.161902 -0.149929 -0.134622 -0.044494 0.002888 0.034923 0.038912 0.042159 0.049383 0.052607 0.061039 0.080210 0.089841 0.094611 0.100056 0.115422 0.125197 0.128219 0.132025 0.135924 0.143855 0.152602 0.155911 0.164250 0.173815 0.178658 0.183773 0.195854 0.203924 0.210492 0.222611 0.224958 0.236163 0.245710 0.257266 0.264195 0.271552 0.274245 0.286028 0.294151 0.299293 0.311416 0.316528 0.322792 0.333757 0.335048 0.349728 0.355590 0.364478 0.377895 0.383639 0.389575 0.405511 0.423733 0.437638 0.453913 0.459814 0.477896 0.491574 0.502687 0.535034 0.558473 0.575069 0.593361 0.608977 0.639556 0.655228 0.680075 0.719192 0.736958 0.758625 0.782264 0.787429 0.806765 0.820856 0.838835 0.854110 0.895514 0.908258 0.921280 0.923951 0.942882 0.948693 0.975618 0.996880 1.000613 1.027827 1.036787 1.052158 1.069453 1.094440 1.099564 1.125157 1.134305 1.157970 1.169940 1.188056 1.193109 1.211771 1.239751 1.264266 1.291708 1.335818 1.342898 1.370114 1.485695 1.556146 1.671666 1.679397 1.784692 22.379536 22.462716 22.486892 22.528007 22.566197 22.576542 22.598951 22.621765 22.665631 31.436871 31.476612 41.539115 41.586927 41.650089</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.117776 29.118634 29.118181 22.050559 22.045218 15.958849 15.957665 15.955622 15.959193 15.955543 15.959208 15.955240 15.955163 15.955786 2.413944 1.797425 2.481137 2.126018 2.790275 1.546868 1.432214 1.429891 1.458310 1.476200 1.519523 1.622334 1.534001 1.119887 1.220991 1.247752 1.343652 1.490246 1.090114 1.080243 1.706204 1.109396 1.187334 1.390020 1.348334 1.284341 1.273751 1.159817 1.321348 1.727751 1.410312 1.460966 1.516441 1.965351 2.286959 1.606943 1.969835 2.338299 2.341479 2.265069 2.411071 2.078929 1.798698 1.491866 1.802370 1.767904 1.524521 1.673982 1.430866 1.284878 1.243795 1.297524 1.112946 1.242355 1.408767 1.142576 1.176721 1.244849 1.294980 1.071606 1.273282 1.251748 1.431999 1.550738 1.712378 1.830449 1.498349 1.430959 1.523988 1.519193 1.380313 1.961113 1.618408 1.431416 1.651131 1.432956 1.486809 1.754256 2.021130 1.698784 1.651036 1.924804 1.660023 1.008824 1.983260 1.553980 1.537435 1.986958 1.937880 2.475083 1.828671 1.954064 3.081061 2.496103 1.551899 2.239809 2.841616 1.840909 2.051894 2.130072 3.017162 2.378582 2.420182 2.403518 2.285018 2.268235 2.443834 2.626460 2.755099 2.602845 2.760280 2.775682 2.981903 2.575611 2.936983 2.788083 3.016219 2.942504 2.830429 2.854413 2.791002 2.947016 3.014059 2.990841 2.780725 2.659980 2.678617 2.858130 2.795459 2.686552 2.645933 2.727558 2.839738 2.794971 2.707798 2.792017 2.662382 2.667270 2.738273 2.743932 2.794553 3.006401 3.171906 3.557510 4.211676 5.035345 5.070186 5.296921 57.406834 57.401291 57.394325 57.400613 57.398326 57.394698 57.388868 57.397870 57.380735 80.069834 80.072607 105.846857 105.851561 105.841148</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.847293688976D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5732.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jul  6 21:52:32 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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13244 0.85938 0.95024 0.87995 1.19485 1.12676 1.07616 0.42646 0.38929 0.40895 1.13252 0.85923 0.96867 0.85663 1.03849 1.22941 1.10970 0.25083 0.45729 0.42434 1.13247 0.85928 0.96329 0.87326 1.20010 1.14713 1.04399 0.39903 0.35253 0.35414 1.15952 0.83079 0.83572 0.75917 0.98175 0.99170 0.99590 0.14907 0.18742 0.17299 1.15922 0.83107 0.82777 0.72361 0.98749 1.01153 1.09900 0.13064 0.25518 0.38563 1.17444 0.81405 0.74158 0.65468 0.93202 0.84943 0.80868 0.14531 0.08662 0.14921 1.17439 0.81406 0.73638 0.54655 0.87340 0.76387 0.94505 0.01068 -0.02672 0.14286 1.17430 0.81415 0.73662 0.74046 1.02159 0.95820 0.69079 0.24407 0.19998 0.05313 1.17430 0.81418 0.73683 0.71778 0.72401 0.99776 0.94899 0.05884 0.23811 0.19605 1.17432 0.81416 0.73808 0.72473 0.97310 0.74020 0.95089 0.21944 0.07860 0.18467 1.17431 0.81410 0.72531 0.67344 0.83027 0.92037 0.91254 0.10217 0.26301 0.21267 1.17464 0.81413 0.79495 0.22935 0.85290 0.81503 0.76822 0.07762 0.17444 0.17492 1.17458 0.81421 0.79619 0.23265 0.83667 0.87158 0.76170 0.07560 0.05679 0.12252 1.17418 0.81433 0.72616 0.71428 0.93241 0.87893 0.92858 0.22050 0.16057 0.22044 0.51509 0.24673 0.51212 0.20369 0.51502 0.19341 0.50639 0.21247 0.51190 0.27310 0.48948 0.17038 0.51106 0.25519 0.49967 0.17394 0.51141 0.25122 0.51185 0.25888 0.48694 0.15356 0.51169 0.26860 0.50911 0.25446 0.50914 0.26955 0.49312 0.18539 0.50400 0.24484 0.50292 0.23915 0.50997 0.27042</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.444474 -0.327117 -0.325208 -0.064036 -0.411147 -0.356019 0.019483 -0.633293 -0.606853 -0.598199 -0.628198 0.123802 0.257495 -0.770372 0.238179 0.284197 0.291577 0.281133 0.214995 0.340135 0.233748 0.326388 0.237372 0.229269 0.359500 0.219706 0.236433 0.221311 0.321491 0.251161 0.257931 0.219611</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.22388714e+00 3.99155814e-01 9.58346147e-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">10.7360 1.0146 2.4359</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.0556</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.6114 -66.7412 -81.3499</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.3464 2.4056 3.1661</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.3772 22.4929 7.8843 -18.3464 2.4056 3.1661</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.7882 67.0449 -25.6845 21.7088 45.5202 -5.8365 -16.3684 20.6468 3.5155 11.9294</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2536.1131 -1658.6146 -370.7456 -330.5172 76.3283 -192.2244 -113.9687 -4.8770 -138.4224 -620.4108 -398.7787 -345.9939 -30.5743 -8.6373 -73.1177</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">-688.0380818</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.038E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.826E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-22.5847278,16.7229454,5.8617824,-13.6401133,1.7884881,2.353931</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H18N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">4.2238871 0.3991558 0.9583461</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.80079446"
                        y3="-1.55105942"
                        z3="-0.680048">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023765 0.000024157 0.000019696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000067436 0.000018901 -0.000001386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006422 -0.000006414 -0.000052449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000041177 -0.000033068 0.000005252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023031 -0.000040306 0.000007135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018936 -0.000055962 -0.000056671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011288 0.000004709 0.000005686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000070471 -0.000021120 -0.000023337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030380 -0.000002577 -0.000076751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006409 0.000052728 0.000054398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000038772 0.000011745 -0.000035271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000050656 -0.000025469 0.000041430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015058 0.000044384 0.000052242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014069 -0.000025243 -0.000022018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007500 0.000025799 0.000010143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000020889 -0.000006361 0.000042492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020139 0.000006706 -0.000007553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009717 0.000010155 -0.000001716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001550 0.000018950 0.000004124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000047950 -0.000008718 -0.000003181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007152 -0.000021298 0.000001285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002807 0.000040189 0.000050861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000022428 0.000003136 0.000006879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000029179 -0.000002270 0.000010529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000021642 -0.000016586 -0.000081993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000021360 -0.000007372 -0.000002706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008005 0.000000938 0.000015732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000015535 -0.000015496 0.000023613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001539 0.000022335 0.000003569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003302 0.000001946 0.000009127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007189 -0.000001599 0.000001671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001202 0.000003083 -0.000000834</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.73729758"
                        y3="-0.74155276"
                        z3="0.3525236"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.50287538"
                        y3="1.16969532"
                        z3="-0.35805447"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.15007617"
                        y3="-1.85637999"
                        z3="-0.1617545"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.51422962"
                        y3="1.67632272"
                        z3="0.70933403"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.46730291"
                        y3="-0.82633707"
                        z3="0.8180921"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.18819295"
                        y3="0.45664608"
                        z3="0.2234413"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.98838032"
                        y3="-1.50517458"
                        z3="-1.64172915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.63988286"
                        y3="-1.92998405"
                        z3="0.15510651"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.49666051"
                        y3="-3.22277153"
                        z3="0.06340526"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.68282916"
                        y3="0.53177599"
                        z3="0.59928683"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5006205"
                        y3="-0.69711075"
                        z3="0.04289328"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8076374"
                        y3="1.97596118"
                        z3="0.3514591"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3674391"
                        y3="3.30529667"
                        z3="0.84000521"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.2590717"
                        y3="-0.53867128"
                        z3="1.52936516"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.30839342"
                        y3="-1.40100858"
                        z3="1.34204511"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.11910272"
                        y3="0.44336425"
                        z3="-0.87376359"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.52180259"
                        y3="-0.56292269"
                        z3="-1.83396793"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.44014823"
                        y3="-2.32543968"
                        z3="-2.2243958"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.09827323"
                        y3="-1.43468599"
                        z3="-1.82711226"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.11074731"
                        y3="-2.662561"
                        z3="-0.52008511"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.06495914"
                        y3="-0.92639021"
                        z3="-0.00083786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.77029276"
                        y3="-2.2530485"
                        z3="1.20054299"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.63432854"
                        y3="-3.51278396"
                        z3="1.11769968"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.57433718"
                        y3="-3.09590371"
                        z3="-0.18206737"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.9846594"
                        y3="-3.95934348"
                        z3="-0.5957952"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.13687714"
                        y3="1.45009458"
                        z3="0.17991852"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8228321"
                        y3="0.57185926"
                        z3="1.69837652"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.030115"
                        y3="2.34391694"
                        z3="1.25919528"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.31466745"
                        y3="3.1281746"
                        z3="1.37711455"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.60213493"
                        y3="3.93917956"
                        z3="-0.03298346"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.67646911"
                        y3="3.8554421"
                        z3="1.50128967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10789999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8,10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,3,1,2/E:(2,3,4)(13,14)/CRV:7.3,9.3,11.4,12.1,13.1,14.1/rA:32O1O1O1N4NCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s4;s7;s1s2s11;s3s5;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000127169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jul-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H18N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.80079"
                        y3="-1.55106"
                        z3="-0.68005"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7373"
                        y3="-0.74155"
                        z3="0.35252"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.50288"
                        y3="1.1697"
                        z3="-0.35805"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.15008"
                        y3="-1.85638"
                        z3="-0.16175"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.51423"
                        y3="1.67632"
                        z3="0.70933"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4673"
                        y3="-0.82634"
                        z3="0.81809"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.18819"
                        y3="0.45665"
                        z3="0.22344"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.98838"
                        y3="-1.50518"
                        z3="-1.64173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.63988"
                        y3="-1.92998"
                        z3="0.15511"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.49666"
                        y3="-3.22277"
                        z3="0.06341"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.68283"
                        y3="0.53178"
                        z3="0.59929"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50062"
                        y3="-0.69711"
                        z3="0.04289"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.80764"
                        y3="1.97596"
                        z3="0.35146"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.36744"
                        y3="3.3053"
                        z3="0.84001"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.25907"
                        y3="-0.53867"
                        z3="1.52937"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.30839"
                        y3="-1.40101"
                        z3="1.34205"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.1191"
                        y3="0.44336"
                        z3="-0.87376"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.5218"
                        y3="-0.56292"
                        z3="-1.83397"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.44015"
                        y3="-2.32544"
                        z3="-2.2244"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.09827"
                        y3="-1.43469"
                        z3="-1.82711"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.11075"
                        y3="-2.66256"
                        z3="-0.52009"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.06496"
                        y3="-0.92639"
                        z3="-0.00084"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.77029"
                        y3="-2.25305"
                        z3="1.20054"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.63433"
                        y3="-3.51278"
                        z3="1.1177"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.57434"
                        y3="-3.0959"
                        z3="-0.18207"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.98466"
                        y3="-3.95934"
                        z3="-0.5958"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.13688"
                        y3="1.4501"
                        z3="0.17992"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.82283"
                        y3="0.57186"
                        z3="1.69838"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.03012"
                        y3="2.34392"
                        z3="1.2592"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.31467"
                        y3="3.12818"
                        z3="1.37712"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.60214"
                        y3="3.93918"
                        z3="-0.03298"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.67647"
                        y3="3.85544"
                        z3="1.50129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10789999999997</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/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8,10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,3,1,2/E:(2,3,4)(13,14)/CRV:7.3,9.3,11.4,12.1,13.1,14.1/rA:32O1O1O1N4NCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s4;s7;s1s2s11;s3s5;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16995.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=000127169-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">000127169</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000241 0.000077 0.044329 0.011111</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">-6.738942e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">995.7393591624</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.800794"
                                 y3="-1.551059"
                                 z3="-0.680048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.737298"
                                 y3="-0.741553"
                                 z3="0.352524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.502875"
                                 y3="1.169695"
                                 z3="-0.358054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.150076"
                                 y3="-1.85638"
                                 z3="-0.161754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.51423"
                                 y3="1.676323"
                                 z3="0.709334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.467303"
                                 y3="-0.826337"
                                 z3="0.818092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.188193"
                                 y3="0.456646"
                                 z3="0.223441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.98838"
                                 y3="-1.505175"
                                 z3="-1.641729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.639883"
                                 y3="-1.929984"
                                 z3="0.155107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.496661"
                                 y3="-3.222772"
                                 z3="0.063405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.682829"
                                 y3="0.531776"
                                 z3="0.599287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.50062"
                                 y3="-0.697111"
                                 z3="0.042893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.807637"
                                 y3="1.975961"
                                 z3="0.351459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.367439"
                                 y3="3.305297"
                                 z3="0.840005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.259072"
                                 y3="-0.538671"
                                 z3="1.529365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.308393"
                                 y3="-1.401009"
                                 z3="1.342045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.119103"
                                 y3="0.443364"
                                 z3="-0.873764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.521803"
                                 y3="-0.562923"
                                 z3="-1.833968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.440148"
                                 y3="-2.32544"
                                 z3="-2.224396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.098273"
                                 y3="-1.434686"
                                 z3="-1.827112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.110747"
                                 y3="-2.662561"
                                 z3="-0.520085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.064959"
                                 y3="-0.92639"
                                 z3="-0.000838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.770293"
                                 y3="-2.253048"
                                 z3="1.200543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.634329"
                                 y3="-3.512784"
                                 z3="1.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.574337"
                                 y3="-3.095904"
                                 z3="-0.182067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.984659"
                                 y3="-3.959343"
                                 z3="-0.595795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.136877"
                                 y3="1.450095"
                                 z3="0.179919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.822832"
                                 y3="0.571859"
                                 z3="1.698377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.030115"
                                 y3="2.343917"
                                 z3="1.259195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.314667"
                                 y3="3.128175"
                                 z3="1.377115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.602135"
                                 y3="3.93918"
                                 z3="-0.032983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.676469"
                                 y3="3.855442"
                                 z3="1.50129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10789999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8,10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,3,1,2/E:(2,3,4)(13,14)/CRV:7.3,9.3,11.4,12.1,13.1,14.1/rA:32O1O1O1N4NCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s4;s7;s1s2s11;s3s5;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.339135 0.000000 5.101740 6.564872 0.000000 3.011558 5.039221 3.320501 0.000000 4.207816 4.903971 2.313158 3.693655 0.000000 2.813167 4.231148 3.083994 1.577107 2.505462 0.000000 2.729039 3.748131 2.844015 2.699894 1.488994 1.558631 0.000000 2.950666 5.185769 3.331133 1.529646 3.984250 2.604431 2.951597 0.000000 4.534389 6.489975 3.144855 1.524908 4.222679 2.525409 3.701174 2.477205 0.000000 2.936945 4.915938 4.847297 1.531233 4.941525 2.512631 3.746032 2.469698 2.504618 0.000000 2.447206 2.429630 4.340917 3.782568 2.479751 2.552531 1.542998 4.038153 4.994337 4.374240 0.000000 1.319707 1.275625 5.355435 3.835801 3.894439 3.070212 2.590574 3.957782 5.287470 3.919576 1.577504 0.000000 5.150209 6.175046 1.279386 3.922067 1.375049 3.141197 2.511582 4.094177 3.998449 5.369214 3.785557 5.079528 0.000000 6.577912 7.340466 2.452445 5.397074 2.470833 4.547680 3.876367 5.585826 5.286916 6.835101 4.914777 6.352374 1.522889 0.000000 3.907584 5.137103 2.833357 2.146653 2.476578 1.102524 2.188760 3.326145 2.393946 3.151937 3.265836 4.045984 2.830505 4.059530 0.000000 2.517665 3.629246 4.171580 2.143806 3.247615 1.098398 2.171775 3.255054 3.221951 2.366823 2.485241 2.643696 4.106430 5.437043 1.798795 0.000000 2.615977 3.999893 2.769166 2.721506 2.104162 2.195083 1.099458 2.369197 3.781978 3.833798 2.150101 2.795097 2.749973 4.160596 2.939182 2.889178 0.000000 3.653436 5.698315 2.478465 2.146512 3.535224 2.866144 2.862960 1.099698 2.659958 3.424286 4.169983 4.440777 3.362101 4.777903 3.373666 3.760195 2.151088 0.000000 3.672653 5.996262 4.102266 2.135100 5.047594 3.528522 4.047642 1.102919 2.694027 2.632376 5.088207 4.829255 5.027139 6.477316 4.161256 4.078170 3.452788 1.807088 0.000000 2.056180 4.298110 3.963193 2.123586 4.060430 2.772556 2.791055 1.104604 3.416432 2.669317 3.502171 3.132444 4.473385 5.971657 3.729768 3.176294 2.106271 1.839746 1.821542 0.000000 5.038279 7.165713 3.883548 2.150014 5.203776 3.485718 4.600575 2.664971 1.101937 2.736374 5.868147 5.972217 4.896281 6.165848 3.484229 4.092623 4.494863 2.942705 2.410234 3.676113 0.000000 4.952483 6.813936 2.199344 2.134842 3.712772 2.725523 3.542046 2.709187 1.101004 3.445817 5.002788 5.570471 3.182548 4.370438 2.398557 3.661707 3.574420 2.423593 3.088942 3.687774 1.812734 0.000000 4.992419 6.734426 3.770399 2.153672 4.557528 2.735971 4.129141 3.437010 1.101959 2.720818 5.286497 5.616370 4.419521 5.584575 2.308896 3.197546 4.463406 3.691003 3.674879 4.250304 1.801158 1.813881 0.000000 3.606950 5.232240 5.253087 2.155614 5.206536 2.708258 4.151219 3.430786 2.730218 1.102088 4.690036 4.348693 5.664812 7.040384 3.066777 2.323499 4.492738 4.266337 3.637133 3.677923 3.088343 3.721360 2.481157 0.000000 2.034386 3.979080 5.262655 2.123778 4.975311 2.690031 3.596409 2.665167 3.435734 1.106069 3.872897 3.084701 5.628700 7.118571 3.581875 2.294845 3.634845 3.679480 2.970332 2.385887 3.725840 4.240768 3.715988 1.823200 0.000000 3.683162 5.792267 5.354300 2.153650 5.803912 3.475983 4.641949 2.667758 2.724320 1.102372 5.358532 4.816352 6.066500 7.533166 4.036410 3.460098 4.547459 3.654759 2.351478 3.010445 2.491511 3.725644 3.053975 1.805052 1.829526 0.000000 3.139971 2.719276 4.679245 4.674781 2.712900 3.517266 2.187740 4.671108 5.851751 5.365145 1.106950 2.182104 3.983108 4.915928 4.160368 3.580878 2.489009 4.636154 5.729791 4.062763 6.703842 5.721840 6.231794 5.761005 4.820651 6.293468 0.000000 3.188130 2.683571 4.826806 4.265515 2.767653 2.823928 2.204712 4.834593 5.343849 4.738397 1.108696 2.193242 4.118980 5.076106 3.280240 2.512510 3.087898 4.995175 5.867668 4.407879 6.302638 5.387261 5.415232 4.801993 4.306657 5.803191 1.782032 0.000000 4.697532 4.907686 3.226504 4.588512 1.021930 3.239214 2.158603 4.926277 5.158888 5.717992 2.539842 4.102516 2.082477 2.616914 3.169276 3.756165 2.858240 4.519494 6.008325 4.879321 6.172169 4.675690 5.383104 5.895969 5.653766 6.648446 2.530257 2.558692 0.000000 7.231535 8.108933 2.739610 5.647952 3.224322 4.904911 4.553906 5.999414 5.247248 7.071175 5.685180 7.087350 2.156550 1.103223 4.206472 5.800112 4.905654 5.210530 6.799016 6.537196 6.097014 4.289593 5.411569 7.166160 7.502970 7.717138 5.828256 5.747335 3.437518 0.000000 7.067333 7.889632 2.790264 5.976083 3.167160 5.290746 4.469869 5.901972 5.872298 7.465646 5.510997 6.894858 2.152499 1.104082 4.929087 6.235342 4.509188 4.967856 6.737801 6.276109 6.639197 4.887639 6.316134 7.792824 7.720402 8.082057 5.357155 5.823812 3.338162 1.775896 0.000000 6.788214 7.194505 3.369472 5.972245 2.593560 4.883431 4.081872 6.252060 6.017602 7.318509 4.810951 6.348286 2.207208 1.103357 4.413982 5.620971 4.528492 5.538034 7.220795 6.497186 6.973340 5.200982 6.212934 7.451440 7.498068 8.120790 4.698226 4.802694 2.292542 1.796672 1.793840 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H18N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.480587"
                                 y3="-0.271053"
                                 z3="0.611614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.316015"
                                 y3="-2.333867"
                                 z3="-0.108394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.562407"
                                 y3="0.500885"
                                 z3="0.602863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.409624"
                                 y3="1.78265"
                                 z3="-0.13865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.493606"
                                 y3="-1.382082"
                                 z3="-0.211261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.162178"
                                 y3="0.390812"
                                 z3="-0.837809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.125179"
                                 y3="-0.856947"
                                 z3="0.050927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.439259"
                                 y3="1.712609"
                                 z3="1.389104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.693516"
                                 y3="2.749878"
                                 z3="-0.554459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.771061"
                                 y3="2.306588"
                                 z3="-0.60411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.916625"
                                 y3="-1.965131"
                                 z3="-0.208717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.384437"
                                 y3="-1.494954"
                                 z3="0.127413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.629706"
                                 y3="-0.682587"
                                 z3="0.121518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.962428"
                                 y3="-1.381656"
                                 z3="-0.111604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.687134"
                                 y3="0.559425"
                                 z3="-1.520303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.072288"
                                 y3="0.198308"
                                 z3="-1.421864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.067213"
                                 y3="-0.585504"
                                 z3="1.114773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.558536"
                                 y3="1.412871"
                                 z3="1.741095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.687297"
                                 y3="2.721749"
                                 z3="1.758623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.228709"
                                 y3="0.985844"
                                 z3="1.651271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.508441"
                                 y3="3.725837"
                                 z3="-0.077472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.653042"
                                 y3="2.327258"
                                 z3="-0.218434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.677793"
                                 y3="2.864639"
                                 z3="-1.650313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.758967"
                                 y3="2.400253"
                                 z3="-1.702143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.517541"
                                 y3="1.560821"
                                 z3="-0.272467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.944359"
                                 y3="3.293531"
                                 z3="-0.144614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.698969"
                                 y3="-2.849558"
                                 z3="0.420372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.894423"
                                 y3="-2.302951"
                                 z3="-1.264459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.569437"
                                 y3="-2.334065"
                                 z3="-0.575018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.609904"
                                 y3="-0.737874"
                                 z3="-0.730813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.471503"
                                 y3="-1.517908"
                                 z3="0.85859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.861623"
                                 y3="-2.366037"
                                 z3="-0.599692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10789999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8,10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,3,1,2/E:(2,3,4)(13,14)/CRV:7.3,9.3,11.4,12.1,13.1,14.1/rA:32O1O1O1N4NCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s4;s7;s1s2s11;s3s5;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8069061 0.5212528 0.3508377</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= 7260 NPrTT= 36394 LenC2= 6822 LenP2D= 22900.</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= 176 RedAO= T EigKep= 2.82D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 174 174 174 175 175 MxSgAt= 32 MxSgA2= 32.</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">-687.618558183007</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.639497986226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.979060196781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.257109135228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.617611149002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.824612927873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.432496207355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.983290846716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.158677918843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.985737832532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002446985816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.035684706810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049946874278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.037590585740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001905878930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038026949816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000436364076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038068428840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041479024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038072315180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003886340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038037235896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035079284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038035711630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001524266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038037724155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002012525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038037814701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038037855223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038037864062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038037864211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038037864274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.038037864273</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">-688.038037864</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.847296009901e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.598645445308e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.230138447291e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124200154.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113950 IEndB=      113950 NGot=   939524096 MDV=   818096471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096471 LenY=   818065054</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=  15576 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523596 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=124095555.</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= 15576 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.69D+02 4.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 6.43D+01 1.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 1.75D-01 4.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 8.25D-05 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 6.58D-09 8.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 3.45D-13 7.32D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 438 with 99 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 123.77 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">140.478 4.429 139.520 0.636 7.027 91.318</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">212.808 25.389 245.107 5.720 30.661 159.675</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">PT1787.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jul  6 22:00:51 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.75159 -18.66864 -18.66219 -14.14056 -14.04657 -10.02219 -9.96538 -9.96320 -9.95947 -9.94988 -9.94580 -9.94095 -9.92026 -9.88826 -0.96366 -0.93596 -0.88762 -0.86230 -0.80893 -0.73421 -0.69399 -0.68738 -0.68199 -0.65728 -0.59216 -0.56438 -0.54865 -0.49316 -0.48530 -0.47196 -0.46091 -0.44229 -0.42334 -0.41702 -0.40949 -0.40180 -0.39734 -0.38161 -0.37420 -0.37181 -0.36945 -0.36647 -0.36065 -0.35280 -0.33940 -0.33158 -0.31866 -0.31281 -0.28064 -0.27089 -0.24054 -0.22513 -0.16189 -0.14991 -0.13461</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.04450 0.00289 0.03492 0.03891 0.04216 0.04938 0.05260 0.06103 0.08021 0.08984 0.09460 0.10005 0.11542 0.12518 0.12822 0.13201 0.13591 0.14386 0.15257 0.15590 0.16424 0.17382 0.17865 0.18377 0.19586 0.20392 0.21049 0.22261 0.22495 0.23611 0.24569 0.25726 0.26418 0.27155 0.27423 0.28602 0.29414 0.29929 0.31139 0.31652 0.32278 0.33375 0.33505 0.34971 0.35558 0.36447 0.37792 0.38363 0.38958 0.40553 0.42374 0.43765 0.45391 0.45986 0.47789 0.49157 0.50271 0.53509 0.55848 0.57508 0.59339 0.60897 0.63956 0.65524 0.68007 0.71922 0.73695 0.75863 0.78227 0.78742 0.80677 0.82085 0.83885 0.85410 0.89551 0.90825 0.92127 0.92394 0.94288 0.94868 0.97563 0.99688 1.00061 1.02783 1.03677 1.05215 1.06946 1.09444 1.09957 1.12515 1.13431 1.15797 1.16993 1.18805 1.19310 1.21177 1.23975 1.26426 1.29168 1.33580 1.34291 1.37011 1.48569 1.55613 1.67168 1.67939 1.78473 22.37953 22.46272 22.48690 22.52801 22.56618 22.57654 22.59894 22.62177 22.66564 31.43686 31.47661 41.53911 41.58695 41.65011</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.444562 -0.327158 -0.325195 -0.064123 -0.411046 -0.355928 0.019904 -0.633293 -0.606786 -0.598281 -0.628228 0.123838 0.257332 -0.770422 0.238167 0.284131 0.291405 0.281137 0.215014 0.340118 0.233739 0.326391 0.237355 0.229283 0.359508 0.219741 0.236421 0.221291 0.321482 0.251181 0.257967 0.219619</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.444562 -0.327158 -0.325195 -0.064123 -0.089564 0.166371 0.311309 0.202975 0.190698 0.210250 -0.170516 0.123838 0.257332 -0.041656</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.52934660e+00 2.28752774e+00 -1.11050202e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40477920e+02 4.42852138e+00 1.39519976e+02 6.36473289e-01 7.02667807e+00 9.13184789e+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">-13.6667 -5.1138 -0.0011 -0.0010 -0.0008 9.1277 33.9556 70.0941 83.8652</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">33.2715 69.9802 83.8191 89.2251 114.2861 125.0442 132.2451 160.1179 205.4139 231.9769 262.7834 274.1471 308.1063 309.9690 337.0414 366.8059 371.5742 401.3810 436.7149 448.2599 456.9240 490.8782 530.2247 556.6700 563.5795 615.8591 620.0894 653.1614 733.6123 829.9894 843.7402 879.0095 902.5870 930.1634 933.2012 954.8731 986.3285 1016.2072 1044.0417 1057.6508 1074.4850 1109.6636 1119.9823 1127.2917 1163.3210 1206.4512 1221.4483 1232.3031 1233.8993 1255.8708 1263.5907 1287.7155 1316.8146 1331.3168 1377.8062 1389.7744 1397.1811 1418.5196 1430.6119 1443.7882 1448.7326 1451.5256 1453.1848 1460.7109 1478.5490 1481.0403 1484.2965 1492.2109 1505.0196 1533.4580 1581.5860 1590.7694 2957.9023 2970.7287 2982.1684 2998.8997 3002.6087 3039.9335 3046.8274 3088.2281 3092.0166 3094.3770 3097.2296 3105.2637 3115.5413 3123.8031 3124.7358 3126.6612 3135.2157 3545.5482</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">6.6234 2.4500 1.3948 4.1998 3.3730 4.0618 2.8206 4.2205 4.8027 6.1340 2.9565 1.0731 4.3812 3.2558 1.1467 2.0296 2.2041 1.1173 2.2466 2.6615 2.7459 3.6240 2.7901 3.0540 1.4734 2.3989 3.6900 4.7961 3.7966 3.9879 3.6381 2.6728 3.0477 3.2415 3.7677 2.5925 1.6584 2.3060 1.6630 1.1983 2.2136 3.0304 1.2915 1.4563 1.3271 2.4180 1.4050 2.1758 1.7801 1.7448 1.5313 1.7182 1.2709 1.2306 1.1404 1.2302 1.1817 1.1789 1.1311 1.0997 1.0577 1.0682 1.1072 1.2334 1.0571 1.6088 1.1499 1.0645 1.0547 1.0538 8.6061 5.4567 1.0394 1.0375 1.0603 1.0360 1.0318 1.0613 1.1001 1.0987 1.0846 1.1003 1.0983 1.1006 1.1043 1.1042 1.1047 1.1051 1.1045 1.0784</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0043 0.0071 0.0058 0.0197 0.0260 0.0374 0.0291 0.0638 0.1194 0.1945 0.1203 0.0475 0.2450 0.1843 0.0767 0.1609 0.1793 0.1061 0.2524 0.3151 0.3378 0.5145 0.4622 0.5576 0.2757 0.5361 0.8360 1.2055 1.2039 1.6186 1.5259 1.2167 1.4629 1.6524 1.9332 1.3927 0.9506 1.4030 1.0680 0.7898 1.5057 2.1986 0.9545 1.0904 1.0582 2.0736 1.2350 1.9467 1.5968 1.6214 1.4406 1.6787 1.2984 1.2851 1.2755 1.3999 1.3592 1.3977 1.3640 1.3506 1.3080 1.3261 1.3776 1.5505 1.3615 2.0792 1.4927 1.3966 1.4076 1.4600 12.6836 8.1357 5.3582 5.3948 5.5557 5.4895 5.4811 5.7784 6.0169 6.1738 6.1096 6.2076 6.2074 6.2528 6.3156 6.3483 6.3549 6.3654 6.3965 7.9876</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">3.0715 1.2716 1.3459 16.7651 13.6989 2.6551 5.6037 23.0336 29.8149 3.3662 3.6195 0.1010 8.5101 0.7435 1.0114 0.1673 0.5964 1.1752 2.3167 6.8176 10.1161 17.0122 8.7260 6.4341 71.4887 13.1719 3.4860 11.1512 1.0556 33.1213 16.5560 17.8007 9.3347 26.5011 20.7096 7.0721 1.4347 1.2869 12.4813 1.3883 4.2294 10.0016 1.2876 2.1321 1.5132 141.3611 11.1648 95.0793 18.7281 5.7767 38.1668 29.0456 1.0817 14.3938 35.1575 54.6942 4.9279 9.5585 73.2032 8.0342 31.4913 27.2817 75.4341 104.3748 9.3395 129.8019 22.0408 8.3286 13.4618 47.5583 420.4294 255.4299 65.3916 119.3921 16.6034 10.3563 43.6972 23.4137 15.1835 4.4592 6.6080 22.6283 9.2162 16.4583 3.2620 27.7391 8.2829 7.2982 10.6273 23.4321</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">-0.08 0.07 -0.28 0.06 -0.21 0.37 0.00 -0.05 0.10 0.02 0.03 0.01 -0.01 0.03 -0.09 -0.02 0.04 -0.02 0.00 0.03 -0.05 -0.13 -0.03 0.00 0.11 -0.01 0.15 0.09 0.13 -0.10 0.00 0.02 -0.05 -0.01 -0.04 0.03 -0.01 -0.01 -0.01 -0.01 0.01 -0.07 -0.05 0.05 -0.06 -0.05 0.05 0.02 0.03 0.00 -0.05 -0.17 -0.06 0.09 -0.15 -0.04 0.02 -0.17 -0.03 -0.10 0.14 -0.03 0.20 0.06 -0.09 0.21 0.21 0.05 0.16 0.20 0.16 -0.10 0.02 0.17 -0.19 0.11 0.13 -0.09 0.04 -0.01 -0.11 -0.04 0.07 -0.07 -0.01 0.06 -0.17 0.00 0.06 0.00 -0.02 -0.09 -0.08 -0.01 0.05 -0.16 0.04 -0.02 0.04 0.01 -0.03 0.10 -0.03 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.08 0.00 0.04 -0.06 -0.01 0.01 -0.10 0.10 -0.01 -0.02 -0.04 0.04 -0.07 -0.04 0.00 0.08 -0.01 0.02 -0.14 0.01 -0.01 0.01 -0.02 0.00 0.02 -0.01 -0.06 0.19 0.00 0.05 -0.06 -0.01 0.06 -0.07 -0.04 -0.02 -0.09 0.11 -0.03 -0.08 0.13 -0.01 0.01 0.10 0.00 0.02 -0.04 0.04 -0.06 -0.02 0.06 -0.11 -0.09 0.05 -0.07 -0.10 0.04 0.08 0.00 -0.03 0.10 -0.04 -0.02 0.12 0.04 -0.04 -0.24 -0.08 0.12 -0.18 0.01 0.02 -0.06 0.20 0.04 0.52 -0.28 -0.34 0.29 0.03 0.07 -0.07 0.00 0.00 -0.04 -0.01 -0.03 0.05 -0.01 0.03 -0.07 0.02 0.00 0.01 -0.01 -0.02 0.04 0.04 0.01 0.00 -0.02 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 0.04 -0.02 0.01 -0.08 -0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.05 0.07 0.02 0.04 0.06 0.04 -0.04 -0.07 -0.03 -0.01 0.05 -0.03 -0.01 0.07 -0.01 0.03 0.04 0.00 0.03 -0.03 0.03 0.00 0.01 0.05 -0.01 -0.02 0.03 0.00 -0.01 0.02 0.05 0.02 -0.04 0.03 -0.01 -0.03 0.07 -0.01 -0.03 -0.14 -0.03 0.08 -0.10 -0.01 -0.05 0.11 -0.19 -0.24 -0.39 0.21 0.50 0.01 -0.03 -0.24 0.53 0.06 -0.02 0.09 -0.04 0.04 0.02 -0.14 -0.08 0.30 0.04 -0.02 -0.05 0.00 0.01 -0.08 -0.05 -0.03 -0.05 -0.01 -0.04 -0.06 0.10 -0.01 -0.04 0.06 -0.07 -0.10 0.04 0.02 0.01 -0.02 -0.03 -0.06 0.00 0.00 0.02 -0.05 0.02 0.08 0.01 0.19 -0.07 -0.09 -0.06 -0.11 -0.09 -0.02 0.01 -0.01 -0.04 -0.06 0.10 -0.05 -0.09 0.15 0.00 -0.04 0.09 0.02 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               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.9968 -0.0799 -0.00158 0.0799 0.9968 4.5E-4 0.00154 -5.7E-4 1.0</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">0.229175</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-687.766089</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-687.750211</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-687.749267</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-687.808863</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">59.859</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">125.431</scalar>
                     </list>
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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">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.816</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.055</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">178.837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">53.898</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.560</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.677</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.195</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.021</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.913</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.548</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.084</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.864</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.741</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.721</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.698</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.372</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.655</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.467</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.958</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.630580</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000127169</scalar>
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               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.9707 5.8143 -2.8226</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.0565</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.0509 -76.3300 -82.3046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-27.9033 -0.5392 -1.4641</array>
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</module>
