<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228069</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jan-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-3.1265"
                        y3="-0.83218"
                        z3="0.2129"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.47923"
                        y3="1.12377"
                        z3="-0.65421"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.96869"
                        y3="-0.89063"
                        z3="1.19136"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73086"
                        y3="-0.00622"
                        z3="0.00884"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28341"
                        y3="0.54733"
                        z3="0.09984"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.94512"
                        y3="-0.75937"
                        z3="-1.32229"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.71737"
                        y3="1.17421"
                        z3="0.0917"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.79942"
                        y3="-0.53333"
                        z3="0.07253"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.15016"
                        y3="0.06352"
                        z3="-0.17943"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.18797"
                        y3="1.13592"
                        z3="1.03709"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.1159"
                        y3="1.26833"
                        z3="-0.72706"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.77417"
                        y3="-0.10009"
                        z3="-2.18088"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.96665"
                        y3="-1.14067"
                        z3="-1.41247"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.2634"
                        y3="-1.60833"
                        z3="-1.43114"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.65309"
                        y3="1.67352"
                        z3="1.06784"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.75527"
                        y3="0.85205"
                        z3="-0.03812"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.51162"
                        y3="1.92555"
                        z3="-0.67745"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.59192"
                        y3="-1.29015"
                        z3="-0.71719"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.81001"
                        y3="-1.10119"
                        z3="1.03126"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.95411"
                        y3="-1.10337"
                        z3="1.30747"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.47882"
                        y3="-1.77432"
                        z3="1.10545"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0461"
                        y3="-0.49035"
                        z3="0.06066"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <formula concise="C6H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</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/C6H13NO2/c1-6(2,7)4-3-5(8)9/h8H,3-4,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)/CRV:5.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s1s2s8;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s3;s1;/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-32546.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=000228069.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000228069</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 12 12 12 12 12 12 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="22">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 0 0 0 0 0 0 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="22">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 22 9 4 20 21 5 6 7 8 10 11 12 13 14 15 16 17 9 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.3818 0.9928 1.2074 1.4957 1.0148 1.014 1.5524 1.5444 1.5406 1.5301 1.1108 1.1098 1.0959 1.0941 1.0942 1.0983 1.0945 1.0947 1.4981 1.1133 1.1143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 4 4 20 3 3 3 5 5 6 4 4 4 8 8 10 4 4 4 12 12 13 4 4 4 15 15 16 5 5 5 9 9 18 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">22 20 21 21 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 18 19 18 19 19 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">112.8146 111.6434 111.8079 107.2244 108.2258 111.779 107.982 110.7193 108.7049 109.3408 114.0155 108.5731 109.1909 109.1769 109.7995 105.7503 111.1158 111.7492 112.1899 106.9004 106.9546 107.6444 111.0178 112.0445 111.5757 107.1411 107.5434 107.2724 111.0826 111.1541 110.5658 108.638 109.8254 105.4057 119.2272 109.3339 131.4317</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">22 22 20 20 20 21 21 21 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 5 5 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 3 3 3 3 3 3 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 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">2 8 5 6 7 5 6 7 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-0.3724 -179.5039 -166.4054 71.4085 -48.899 73.4685 -48.7176 -169.0251 -61.1776 60.7662 175.611 61.6551 -176.4012 -61.5564 -178.2191 -56.2753 58.5695 -179.6513 -60.338 60.6706 59.6035 178.9167 -60.0747 -60.1416 59.1716 -179.8198 -52.9238 66.8263 -172.8694 64.2734 -175.9766 -55.6722 -174.7494 -54.9993 65.3051 -165.8775 -44.7836 71.9228 72.5121 -166.3941 -49.6877 -42.9972 78.0966 -165.197 -161.2439 19.767 76.195 -102.7941 -38.6153 142.3956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3240 NPrTT= 16159 LenC2= 3102 LenP2D= 11082.</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= 116 RedAO= T EigKep= 3.44D-03 NBF= 116</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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 13 out of a maximum of 118</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="60">0.00033 0.00141 0.00229 0.00238 0.00308 0.00349 0.01932 0.02666 0.03479 0.03630 0.04599 0.04638 0.04810 0.05173 0.05349 0.05437 0.05471 0.05480 0.05737 0.06024 0.08686 0.09894 0.12391 0.13105 0.14764 0.14986 0.15498 0.15929 0.15974 0.16001 0.16006 0.16008 0.16057 0.16106 0.16420 0.21873 0.22895 0.23595 0.25819 0.27967 0.28216 0.29867 0.30826 0.31961 0.32341 0.32352 0.32599 0.32809 0.33253 0.33869 0.34161 0.34285 0.34331 0.34385 0.34852 0.44871 0.45369 0.48460 0.48826 0.87140</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.86086408D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00122645 0.00000260 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000253 0.00000048 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="108">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="108">2.66110 1.88205 2.36234 2.82185 1.94039 1.94129 2.94507 2.94519 2.92324 2.90828 2.08824 2.09131 2.09105 2.09033 2.09165 2.08731 2.09270 2.08713 2.86297 2.09259 2.09240 1.90046 1.97016 1.98202 1.93152 1.90007 1.95447 1.87115 1.93464 1.89072 1.91069 1.99182 1.88691 1.90665 1.89304 1.91284 1.86844 1.94885 1.92391 1.94368 1.88587 1.88188 1.87704 1.92300 1.93767 1.93534 1.89226 1.89267 1.88146 1.96873 1.96091 1.92417 1.87065 1.87561 1.85823 2.12087 1.93412 2.22819 -0.00574 3.13620 -2.72633 1.41147 -0.68455 1.34008 -0.80531 -2.90132 -0.94100 1.16680 -3.08888 1.21625 -2.95914 -0.93163 -2.97027 -0.86247 1.16504 3.13171 -1.05507 1.02688 1.00603 3.10243 -1.09880 -1.07869 1.01771 3.09966 -0.95905 1.13748 -3.05459 1.08886 -3.09779 -1.00668 -3.08276 -0.98623 1.10488 -3.11176 -0.99494 1.07466 1.06704 -3.09932 -1.02972 -0.96725 1.14957 -3.06402 3.13019 -0.01103 0.96288 -2.17834 -1.02856 2.11341</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="108">-0.00013 -0.00002 -0.00005 -0.00007 0.00000 -0.00001 -0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="108">-0.00027 -0.00004 -0.00001 -0.00018 0.00006 0.00005 -0.00016 0.00016 0.00001 0.00024 0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00002 -0.00015 -0.00003 -0.00002 0.00026 -0.00029 -0.00014 -0.00034 -0.00003 0.00022 -0.00003 -0.00006 -0.00003 -0.00008 0.00025 0.00006 -0.00016 -0.00002 0.00000 -0.00016 0.00001 -0.00001 0.00004 -0.00009 0.00007 -0.00002 -0.00002 0.00001 0.00004 -0.00009 0.00010 -0.00004 -0.00014 -0.00026 0.00009 0.00018 0.00013 0.00002 0.00009 0.00007 -0.00016 0.00012 0.00033 -0.00417 -0.00422 -0.00424 -0.00334 -0.00339 -0.00341 -0.00095 -0.00077 -0.00101 -0.00073 -0.00055 -0.00079 -0.00089 -0.00070 -0.00095 -0.00015 -0.00026 -0.00027 -0.00023 -0.00034 -0.00035 -0.00010 -0.00021 -0.00022 -0.00055 -0.00067 -0.00069 -0.00062 -0.00074 -0.00076 -0.00076 -0.00088 -0.00090 0.00036 0.00030 0.00021 0.00013 0.00007 -0.00001 0.00033 0.00027 0.00019 0.00107 0.00129 0.00137 0.00159 0.00120 0.00141</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="108">-0.00016 -0.00001 -0.00003 -0.00007 0.00002 -0.00002 -0.00006 0.00009 -0.00006 -0.00016 -0.00005 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00019 0.00001 0.00006 0.00010 0.00016 0.00013 0.00000 0.00003 0.00008 -0.00009 0.00009 -0.00006 -0.00006 0.00012 -0.00004 0.00002 -0.00004 -0.00010 0.00004 0.00005 -0.00005 -0.00004 -0.00002 0.00009 -0.00003 0.00002 -0.00009 0.00002 -0.00007 0.00012 0.00000 -0.00001 0.00013 0.00037 -0.00004 -0.00034 -0.00014 0.00001 -0.00005 0.00004 -0.00014 -0.00029 -0.00074 -0.00093 -0.00084 -0.00098 -0.00117 -0.00109 0.00014 0.00014 0.00017 0.00033 0.00032 0.00036 0.00027 0.00026 0.00030 0.00025 0.00022 0.00013 0.00009 0.00006 -0.00003 0.00015 0.00012 0.00003 -0.00038 -0.00051 -0.00056 -0.00043 -0.00056 -0.00060 -0.00039 -0.00052 -0.00056 -0.00015 -0.00012 0.00004 -0.00014 -0.00011 0.00005 -0.00011 -0.00008 0.00007 -0.00007 -0.00023 -0.00019 -0.00035 0.00015 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="108">-0.00043 -0.00005 -0.00004 -0.00026 0.00007 0.00004 -0.00022 0.00026 -0.00005 0.00007 -0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00005 0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00036 -0.00013 -0.00001 -0.00034 0.00000 0.00030 -0.00012 0.00003 -0.00010 -0.00014 0.00037 0.00001 -0.00014 -0.00006 -0.00010 -0.00012 0.00006 -0.00006 -0.00001 -0.00011 0.00016 -0.00005 0.00000 -0.00008 0.00006 -0.00016 0.00022 -0.00004 -0.00015 -0.00014 0.00046 0.00014 -0.00021 -0.00012 0.00010 0.00002 -0.00012 -0.00002 0.00003 -0.00491 -0.00515 -0.00508 -0.00432 -0.00456 -0.00449 -0.00081 -0.00063 -0.00084 -0.00041 -0.00023 -0.00044 -0.00062 -0.00044 -0.00065 0.00010 -0.00004 -0.00015 -0.00013 -0.00027 -0.00038 0.00005 -0.00009 -0.00019 -0.00093 -0.00119 -0.00125 -0.00104 -0.00130 -0.00136 -0.00115 -0.00140 -0.00146 0.00021 0.00018 0.00025 -0.00001 -0.00004 0.00003 0.00022 0.00019 0.00026 0.00101 0.00106 0.00118 0.00123 0.00135 0.00140</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="108">2.66067 1.88200 2.36230 2.82159 1.94046 1.94133 2.94485 2.94545 2.92319 2.90835 2.08822 2.09134 2.09105 2.09032 2.09159 2.08726 2.09271 2.08712 2.86301 2.09257 2.09244 1.90083 1.97003 1.98200 1.93118 1.90007 1.95477 1.87103 1.93466 1.89063 1.91055 1.99220 1.88693 1.90651 1.89299 1.91275 1.86833 1.94891 1.92385 1.94367 1.88576 1.88204 1.87699 1.92300 1.93759 1.93540 1.89210 1.89289 1.88142 1.96859 1.96077 1.92463 1.87079 1.87540 1.85811 2.12097 1.93414 2.22807 -0.00576 3.13623 -2.73124 1.40632 -0.68963 1.33576 -0.80987 -2.90582 -0.94181 1.16617 -3.08972 1.21584 -2.95937 -0.93207 -2.97089 -0.86291 1.16439 3.13181 -1.05511 1.02674 1.00590 3.10216 -1.09918 -1.07864 1.01762 3.09947 -0.95998 1.13630 -3.05583 1.08782 -3.09909 -1.00804 -3.08391 -0.98763 1.10342 -3.11155 -0.99476 1.07491 1.06703 -3.09936 -1.02969 -0.96703 1.14976 -3.06376 3.13119 -0.00997 0.96406 -2.17711 -1.02721 2.11481</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">0.000125 0.000019 0.005325 0.001226</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.639129e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 22 9 4 20 21 5 6 7 8 10 11 12 13 14 15 16 17 9 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4082 0.9959 1.2501 1.4933 1.0268 1.0273 1.5585 1.5585 1.5469 1.539 1.105 1.1067 1.1065 1.1062 1.1069 1.1046 1.1074 1.1045 1.515 1.1074 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 4 4 20 3 3 3 5 5 6 4 4 4 8 8 10 4 4 4 12 12 13 4 4 4 15 15 16 5 5 5 9 9 18 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">22 20 21 21 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 18 19 18 19 19 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">108.8884 112.8821 113.5611 110.6677 108.8658 111.9828 107.2091 110.8464 108.3305 109.4743 114.1231 108.1121 109.243 108.4633 109.5979 107.054 111.6611 110.232 111.3645 108.0524 107.8236 107.5464 110.1797 111.0205 110.8869 108.4185 108.4422 107.7998 112.8002 112.352 110.2466 107.1804 107.4647 106.4685 121.5168 110.8171 127.6662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">22 22 20 20 20 21 21 21 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 5 5 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 3 3 3 3 3 3 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 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">2 8 5 6 7 5 6 7 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-0.3289 179.6909 -156.2071 80.8712 -39.2216 76.7808 -46.1409 -166.2337 -53.9154 66.8525 -176.9798 69.6858 -169.5463 -53.3786 -170.184 -49.4161 66.7516 179.434 -60.451 58.8361 57.6413 177.7563 -62.9566 -61.8046 58.3104 177.5974 -54.9493 65.173 -175.0148 62.3873 -177.4905 -57.6783 -176.6293 -56.507 63.3052 -178.2909 -57.0058 61.5734 61.1369 -177.578 -58.9988 -55.4194 65.8657 -175.5551 179.3466 -0.6321 55.1688 -124.8099 -58.9319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.126497"
                                 y3="-0.832175"
                                 z3="0.212897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.479227"
                                 y3="1.123768"
                                 z3="-0.654207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.968691"
                                 y3="-0.890629"
                                 z3="1.191363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.730861"
                                 y3="-0.006217"
                                 z3="0.008835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.28341"
                                 y3="0.547325"
                                 z3="0.09984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.945121"
                                 y3="-0.75937"
                                 z3="-1.322285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.717367"
                                 y3="1.174209"
                                 z3="0.091698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.79942"
                                 y3="-0.533333"
                                 z3="0.072525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.150159"
                                 y3="0.063516"
                                 z3="-0.179428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.187966"
                                 y3="1.135916"
                                 z3="1.037089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.1159"
                                 y3="1.26833"
                                 z3="-0.727058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.774172"
                                 y3="-0.100091"
                                 z3="-2.180883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.966647"
                                 y3="-1.140665"
                                 z3="-1.412472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.263398"
                                 y3="-1.60833"
                                 z3="-1.431137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.653091"
                                 y3="1.673516"
                                 z3="1.067839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.755269"
                                 y3="0.852053"
                                 z3="-0.038116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.511618"
                                 y3="1.92555"
                                 z3="-0.677452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.591915"
                                 y3="-1.290146"
                                 z3="-0.717192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.810014"
                                 y3="-1.101186"
                                 z3="1.031264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.954108"
                                 y3="-1.10337"
                                 z3="1.30747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.478816"
                                 y3="-1.774317"
                                 z3="1.105451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.046104"
                                 y3="-0.490353"
                                 z3="0.060658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C6H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h8H,3-4,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)/CRV:5.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s1s2s8;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1766003 0.7521836 0.7074006</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.03852 0.04408 0.05802 0.09375 0.10450 0.11191 0.12636 0.13298 0.13691 0.13974 0.15229 0.16838 0.17617 0.18144 0.19309 0.19610 0.21088 0.21977 0.22876 0.23340 0.25017 0.26072 0.28241 0.28975 0.30309 0.31357 0.32769 0.36544 0.37507 0.37999 0.39558 0.40451 0.40945 0.44428 0.47129 0.47648 0.48976 0.51651 0.54109 0.55017 0.60246 0.62173 0.63603 0.65524 0.70566 0.72332 0.77008 0.81148 0.82491 0.85497 0.87110 0.90406 0.96211 0.96423 0.98380 0.99405 1.00457 1.04925 1.07719 1.08590 1.10780 1.14227 1.18192 1.22199 1.26260 1.28205 1.30406 1.42123 1.43893 1.54915 1.69736 22.39821 22.51856 22.62530 22.64468 22.66041 22.68413 31.49753 41.45649 41.53729</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="116">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="116">1.13232 0.85943 0.95077 0.87581 0.99809 1.21108 1.25602 0.20189 0.43387 0.50397 1.13245 0.85923 0.97490 0.82805 1.28896 1.09077 1.03246 0.41810 0.24205 0.33706 1.15940 0.83099 0.83985 0.81250 0.97498 0.98855 1.09747 0.18907 0.24784 0.43873 1.17445 0.81406 0.73521 0.46812 0.88043 0.83742 0.80770 0.06327 -0.01548 -0.03815 1.17429 0.81418 0.72340 0.62754 0.84961 0.87652 0.93696 0.03641 0.10923 0.23188 1.17425 0.81424 0.72663 0.68871 0.91929 0.91002 0.89018 0.22539 0.22893 0.16736 1.17423 0.81424 0.72640 0.69600 0.89689 0.89116 0.93410 0.18917 0.17091 0.25888 1.17419 0.81417 0.72377 0.64576 0.85893 0.90814 0.93654 0.08421 0.15338 0.22172 1.17463 0.81389 0.81128 0.21323 0.89291 0.82372 0.73763 0.10640 0.09714 0.16525 0.51004 0.25788 0.50965 0.27478 0.51419 0.26374 0.51480 0.26600 0.51792 0.27565 0.51117 0.24650 0.51595 0.27444 0.51400 0.26793 0.50528 0.24911 0.50304 0.23005 0.51068 0.22907 0.51334 0.23060 0.47367 0.15287</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1964 -1.9197 -0.5529</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3286</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-47.5366 -57.4210 -59.6567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0756 -2.4335 1.5354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3349 -2.5495 -4.7853 1.0756 -2.4335 1.5354</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.9945 -1.2923 4.0642 8.1938 -12.7419 8.7363 -12.1174 2.2197 8.5887 -9.0602</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1251.4577 -313.9418 -263.8256 -6.0998 -7.3353 -18.7562 6.6300 -24.5988 12.3354 -344.6741 -317.1060 -88.1101 12.7812 -1.0268 -0.4614</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="-3.183966"
                                 y3="-0.943964"
                                 z3="0.082417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.53189"
                                 y3="1.276744"
                                 z3="-0.089209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.903468"
                                 y3="-0.887996"
                                 z3="1.163775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.733978"
                                 y3="-0.014906"
                                 z3="-0.035728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.284601"
                                 y3="0.557883"
                                 z3="-0.041358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.033469"
                                 y3="-0.779142"
                                 z3="-1.360589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.72289"
                                 y3="1.1652"
                                 z3="0.11376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.815646"
                                 y3="-0.513847"
                                 z3="0.055373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.211916"
                                 y3="0.072042"
                                 z3="0.005905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.182577"
                                 y3="1.24289"
                                 z3="0.81974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.134775"
                                 y3="1.162152"
                                 z3="-0.956313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.896554"
                                 y3="-0.130211"
                                 z3="-2.246348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.076828"
                                 y3="-1.146537"
                                 z3="-1.362805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.370185"
                                 y3="-1.6574"
                                 z3="-1.478256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.560432"
                                 y3="1.678645"
                                 z3="1.078139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.771698"
                                 y3="0.811544"
                                 z3="0.077981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.5861"
                                 y3="1.899095"
                                 z3="-0.700198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.746331"
                                 y3="-1.263061"
                                 z3="-0.757091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.723383"
                                 y3="-1.072945"
                                 z3="1.006638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.88415"
                                 y3="-0.983564"
                                 z3="1.452682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.462843"
                                 y3="-1.810775"
                                 z3="1.065564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.088316"
                                 y3="-0.527847"
                                 z3="0.052621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                        </bondArray>
                        <formula concise="C6H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h8H,3-4,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)/CRV:5.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s1s2s8;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.320819 0.000000 5.201390 5.092000 0.000000 5.006325 4.457449 1.493258 0.000000 3.781775 2.907176 2.482668 1.558465 0.000000 5.415816 5.165809 2.530052 1.558528 2.566427 0.000000 6.272201 5.259881 2.447365 1.546913 2.517568 2.535640 0.000000 2.407213 2.484474 2.960088 2.599582 1.538995 3.192615 3.917121 0.000000 1.408192 1.250094 4.381635 3.947072 2.543791 4.540388 5.055585 1.515020 0.000000 4.081616 2.862807 2.760525 2.172722 1.105049 3.502607 2.637733 2.160285 2.786900 0.000000 4.065554 2.806439 3.438917 2.188697 1.106675 2.745378 2.800607 2.176185 2.760645 1.778530 0.000000 5.647745 5.122879 3.493312 2.219587 2.816709 1.106538 2.816208 3.577866 4.689678 3.771475 2.537372 0.000000 6.428627 6.241158 2.797718 2.201129 3.528145 1.106156 2.765799 4.190809 5.597242 4.341608 3.761776 1.790702 0.000000 4.866723 5.075908 2.802981 2.216082 2.854934 1.106855 3.511608 2.904753 4.245604 3.886243 3.122264 1.788668 1.785200 0.000000 6.392781 5.239844 2.650770 2.189027 2.772866 3.502256 1.104557 4.153429 5.148413 2.431223 3.207736 3.842513 3.769154 4.368184 0.000000 7.173779 6.322941 2.749122 2.201875 3.498347 2.760653 1.107408 4.775029 6.029569 3.690265 3.797354 3.131386 2.528397 3.779527 1.794253 0.000000 6.479903 5.191768 3.421733 2.197961 2.744051 2.813267 1.104464 4.238520 5.182438 2.918517 2.572484 2.642752 3.155271 3.838291 1.792132 1.787168 0.000000 2.597819 3.175672 3.294212 2.868831 2.211545 2.885425 4.323231 1.107350 2.124289 3.103072 2.587991 3.238221 3.872598 2.270512 4.791282 5.041222 4.594297 0.000000 2.631595 3.161110 2.638037 2.871341 2.184932 3.645589 4.205154 1.107252 2.127956 2.493749 3.096009 4.281908 4.478982 3.301411 4.284833 4.961800 4.764346 1.774094 0.000000 6.221031 6.067940 1.026809 2.115787 3.371331 2.946173 2.536908 3.982661 5.401607 3.557557 4.238681 3.922548 2.826774 3.366978 2.707846 2.428983 3.610187 4.259296 3.636101 0.000000 4.828124 5.179205 1.027286 2.124030 2.867764 2.697425 3.368987 2.809629 4.262832 3.320298 3.832759 3.739140 2.990508 2.550124 3.657992 3.630798 4.259431 2.915907 2.308126 1.689453 0.000000 0.995937 2.387284 6.104576 5.845514 4.506667 6.287812 7.018737 3.272702 1.970514 4.686631 4.659243 6.423554 7.329769 5.780546 7.079982 7.973358 7.141752 3.516396 3.539782 7.126228 5.786824 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1150790 0.7349857 0.6900959</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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3240 NPrTT= 16159 LenC2= 3095 LenP2D= 11029.</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= 116 RedAO= T EigKep= 3.14D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22.</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">-440.772478247975</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.880432462182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107954214208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.990451639993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110019177810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.218480532949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.771971107044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.984586876309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.766106343360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.075645097429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091058221120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076402015312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000756917883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076554090309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152074997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076569424214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015333905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076705323274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135899059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076705191592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000131681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076705491715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076705573412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076705591367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076705591859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076705591867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.076705591882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-441.076705592</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.393275530467e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.978828566860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.243093047455e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=24070981.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60354 IEndB=       60354 NGot=   939524096 MDV=   916435452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435452 LenY=   916421555</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=   6786 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">4.70694936e-01 -7.55269050e-01 -2.17534681e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013128236 -0.025804091 0.011964219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004288108 0.064106028 -0.028169005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002266963 0.008538981 -0.001047152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094658 0.001792346 0.003991268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005054353 0.008101222 -0.000538803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587117 0.003781281 -0.003520105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001647596 0.001326975 0.004378544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011736303 -0.004153707 0.005057910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000756014 -0.048044917 0.019914345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514545 -0.002842761 -0.001682223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072984 -0.002764433 -0.000280070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001544359 0.004657958 -0.005855152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007396605 -0.002715611 0.001861880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003479403 -0.006931189 0.000101226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002185343 0.000674642 0.004390868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007380426 -0.004418337 -0.001433447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002316407 0.003212951 -0.005539514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004008112 0.003666620 0.000833124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003213504 0.003739646 -0.005070296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014064511 0.001109112 0.002830002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010670635 -0.010878272 0.000064882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001454699 0.003845555 -0.002252502</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064106028</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012261476</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-441.083928495621</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084008185439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079689818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084007460210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000725229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084008687509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001227298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084247960575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239273067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084247934951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084248103591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084248162359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084248183765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084248183857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084248183875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084248183878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-441.084248184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.389241361028e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.968892058951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.196344414363e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=24069929.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60354 IEndB=       60354 NGot=   939524096 MDV=   916435452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435452 LenY=   916421555</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=   6786 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="116">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="116">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="116">-18.807105 -18.765483 -13.971363 -10.036120 -9.940685 -9.913580 -9.890677 -9.884627 -9.883382 -1.013036 -0.933243 -0.809291 -0.718571 -0.680168 -0.619847 -0.606647 -0.535043 -0.492345 -0.454120 -0.433599 -0.424940 -0.409460 -0.403193 -0.387034 -0.371358 -0.347403 -0.340899 -0.333920 -0.327254 -0.316734 -0.302204 -0.287826 -0.284572 -0.273502 -0.231347 -0.178631 -0.048496 0.040021 0.055383 0.097266 0.099073 0.109456 0.124671 0.125415 0.135115 0.143031 0.151345 0.155626 0.169727 0.178063 0.185825 0.191038 0.200389 0.214862 0.226711 0.241612 0.245218 0.262901 0.275974 0.285717 0.300952 0.303073 0.328766 0.362189 0.368400 0.371084 0.393449 0.398817 0.407408 0.437352 0.463289 0.477546 0.492354 0.506325 0.513212 0.547460 0.600563 0.611000 0.631840 0.650078 0.700028 0.729558 0.766223 0.798171 0.814809 0.858588 0.878283 0.902599 0.951868 0.960047 0.976061 0.988915 1.000747 1.041729 1.056688 1.084637 1.114492 1.143885 1.153093 1.223402 1.259787 1.274298 1.282801 1.398945 1.448720 1.566738 1.685761 22.387834 22.516027 22.616655 22.637864 22.656845 22.681014 31.492148 41.455718 41.526232</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="116">29.116229 29.117207 22.049259 15.957879 15.962551 15.955514 15.957127 15.956411 15.956075 2.509998 2.858817 1.664635 1.528612 1.518031 1.328959 1.558960 1.769064 1.415714 1.322511 1.070389 1.683722 1.631923 1.666797 1.120440 1.304815 1.295713 1.257964 2.076088 1.201889 1.189436 1.277161 1.340339 1.353660 2.380333 2.434133 1.673712 2.264540 1.557255 1.175408 1.111013 1.136557 1.174552 1.063007 1.396941 1.382750 1.331117 2.069671 1.374764 1.284262 1.427447 1.159110 1.010794 1.153084 1.317400 1.303527 1.570036 1.672257 1.384565 1.573276 1.414788 1.372130 1.618884 1.185033 1.893466 1.772441 2.034262 1.986921 1.897863 1.988090 2.098473 2.621444 2.211017 2.098597 2.938336 2.229489 1.938151 2.034223 2.622919 2.105983 2.566219 2.132863 2.256223 2.901526 2.500315 2.593981 3.072293 2.752809 2.964492 3.115877 3.055779 3.041655 2.727460 3.114433 2.717265 2.678638 2.636076 2.600504 2.619782 2.597587 2.687547 2.913800 2.655208 2.812076 3.511849 2.977552 4.797577 5.182874 57.405527 57.414086 57.402928 57.398958 57.382217 57.378393 80.072846 105.854684 105.842893</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.389241361028D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT987.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 04:20:05 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.423249 -0.204044 -0.579379 0.272962 -0.380020 -0.745012 -0.751988 -0.520828 0.163913 0.232078 0.215568 0.222074 0.219198 0.206428 0.242330 0.209603 0.218074 0.245613 0.266903 0.260257 0.256057 0.373460</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.91358 -9.89068 -9.88463 -9.88338 -1.01304 -0.93324 -0.80929 -0.71857 -0.68017 -0.61985 -0.60665 -0.53504 -0.49234 -0.45412 -0.43360 -0.42494 -0.40946 -0.40319 -0.38703 -0.37136 -0.34740 -0.34090 -0.33392 -0.32725 -0.31673 -0.30220 -0.28783 -0.28457 -0.27350 -0.23135 -0.17863</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.04850 0.04002 0.05538 0.09727 0.09907 0.10946 0.12467 0.12541 0.13511 0.14303 0.15135 0.15563 0.16973 0.17806 0.18583 0.19104 0.20039 0.21486 0.22671 0.24161 0.24522 0.26290 0.27597 0.28572 0.30095 0.30307 0.32877 0.36219 0.36840 0.37108 0.39345 0.39882 0.40741 0.43735 0.46329 0.47755 0.49235 0.50632 0.51321 0.54746 0.60056 0.61100 0.63184 0.65008 0.70003 0.72956 0.76622 0.79817 0.81481 0.85859 0.87828 0.90260 0.95187 0.96005 0.97606 0.98891 1.00075 1.04173 1.05669 1.08464 1.11449 1.14388 1.15309 1.22340 1.25979 1.27430 1.28280 1.39894 1.44872 1.56674 1.68576 22.38783 22.51603 22.61666 22.63786 22.65684 22.68101 31.49215 41.45572 41.52623</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="116">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="116">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="116">-18.80710 -18.76548 -13.97136 -10.03612 -9.94069 -9.91358 -9.89068 -9.88463 -9.88338 -1.01304 -0.93324 -0.80929 -0.71857 -0.68017 -0.61985 -0.60665 -0.53504 -0.49234 -0.45412 -0.43360 -0.42494 -0.40946 -0.40319 -0.38703 -0.37136 -0.34740 -0.34090 -0.33392 -0.32725 -0.31673 -0.30220 -0.28783 -0.28457 -0.27350 -0.23135 -0.17863 -0.04850 0.04002 0.05538 0.09727 0.09907 0.10946 0.12467 0.12541 0.13511 0.14303 0.15135 0.15563 0.16973 0.17806 0.18583 0.19104 0.20039 0.21486 0.22671 0.24161 0.24522 0.26290 0.27597 0.28572 0.30095 0.30307 0.32877 0.36219 0.36840 0.37108 0.39345 0.39882 0.40741 0.43735 0.46329 0.47755 0.49235 0.50632 0.51321 0.54746 0.60056 0.61100 0.63184 0.65008 0.70003 0.72956 0.76622 0.79817 0.81481 0.85859 0.87828 0.90260 0.95187 0.96005 0.97606 0.98891 1.00075 1.04173 1.05669 1.08464 1.11449 1.14388 1.15309 1.22340 1.25979 1.27430 1.28280 1.39894 1.44872 1.56674 1.68576 22.38783 22.51603 22.61666 22.63786 22.65684 22.68101 31.49215 41.45572 41.52623</array>
                        <matrix cols="116"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="116">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="116">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="116">1.13238 0.85936 0.95482 0.89145 0.99679 1.17642 1.26754 0.21082 0.41172 0.51931 1.13255 0.85916 0.97811 0.85283 1.29334 1.06783 1.01303 0.42905 0.23091 0.37327 1.15935 0.83109 0.83202 0.80726 1.00308 0.98610 1.07464 0.25420 0.25380 0.40637 1.17447 0.81407 0.73429 0.47564 0.87793 0.83421 0.80331 0.06019 -0.02131 -0.03710 1.17431 0.81418 0.72531 0.62215 0.84518 0.87629 0.93636 0.03587 0.11005 0.21346 1.17429 0.81426 0.72575 0.69611 0.91133 0.90219 0.88334 0.22426 0.22968 0.16875 1.17426 0.81426 0.72530 0.70457 0.89006 0.88791 0.92813 0.18842 0.17162 0.25662 1.17421 0.81417 0.72537 0.64184 0.84670 0.91068 0.93874 0.07958 0.16369 0.22941 1.17473 0.81391 0.81119 0.24710 0.88250 0.82538 0.69890 0.11583 0.06921 0.19030 0.51170 0.25869 0.51213 0.28368 0.51038 0.27573 0.51036 0.27701 0.51232 0.28078 0.50902 0.25314 0.51105 0.28481 0.51032 0.27298 0.50768 0.24012 0.50477 0.22572 0.50243 0.22766 0.50467 0.23602 0.47373 0.15110</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.420595 -0.230077 -0.607921 0.284301 -0.353151 -0.729966 -0.741139 -0.524389 0.170930 0.229605 0.204190 0.213894 0.212633 0.206897 0.237841 0.204145 0.216701 0.252197 0.269511 0.269910 0.259306 0.375174</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">5.75101978e-01 -7.90313927e-01 -2.68091084e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4618 -2.0088 -0.6814</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5761</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-47.7163 -59.0781 -57.7985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8598 -0.1827 -0.6195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1480 -4.2138 -2.9342 1.8598 -0.1827 -0.6195</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.0175 -2.9669 0.5632 11.6201 -13.5229 8.2988 -11.3477 3.0284 5.3117 -4.6099</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1300.3185 -336.3376 -246.1993 4.6698 34.7804 -13.2274 -8.2382 11.7122 -4.3605 -370.3594 -308.3018 -87.6448 -6.9959 11.4170 -3.2574</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">-441.0842482</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.083E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.361E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.314384,-3.1328437,-2.1815403,1.3827116,-0.1358374,-0.460586</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.575102 -0.7903139 -0.2680911</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="-3.18396637"
                        y3="-0.94396377"
                        z3="0.08241685">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000074126 0.000124321 -0.000006710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000023516 -0.000048008 0.000004247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001989 0.000061572 -0.000067320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020404 -0.000017664 0.000099668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020025 -0.000048011 -0.000000895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004503 -0.000019229 -0.000054625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000034799 0.000011843 -0.000011608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000042542 0.000034505 -0.000015923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000122621 -0.000029791 0.000021127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001044 0.000001222 -0.000011028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004001 0.000009639 -0.000012672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007670 -0.000004672 -0.000000737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006534 0.000000529 -0.000001518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011269 0.000004203 0.000012338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010387 -0.000003406 -0.000006562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000262 -0.000002190 0.000001664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005810 -0.000011042 -0.000007579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004484 -0.000006058 0.000018580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000023275 -0.000025414 0.000009068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000984 -0.000016035 0.000000628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000579 0.000010367 0.000019663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008028 -0.000026683 0.000010194</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.53188977"
                        y3="1.27674369"
                        z3="-0.08920888"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.9034676"
                        y3="-0.88799571"
                        z3="1.16377529"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73397828"
                        y3="-0.0149059"
                        z3="-0.03572805"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2846009"
                        y3="0.55788341"
                        z3="-0.04135824"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.03346941"
                        y3="-0.77914225"
                        z3="-1.36058906"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.72288954"
                        y3="1.16519967"
                        z3="0.11375968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.81564579"
                        y3="-0.51384724"
                        z3="0.05537339"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2119164"
                        y3="0.07204239"
                        z3="0.00590506"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.18257672"
                        y3="1.24288994"
                        z3="0.81974013"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.13477496"
                        y3="1.16215179"
                        z3="-0.95631301"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.89655388"
                        y3="-0.130211"
                        z3="-2.24634835"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.07682811"
                        y3="-1.14653706"
                        z3="-1.36280539"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.37018526"
                        y3="-1.65739963"
                        z3="-1.47825628"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.56043155"
                        y3="1.67864485"
                        z3="1.07813855"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.77169821"
                        y3="0.81154448"
                        z3="0.07798084"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.58610035"
                        y3="1.89909488"
                        z3="-0.70019807"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.74633094"
                        y3="-1.26306124"
                        z3="-0.75709069"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.7233827"
                        y3="-1.07294511"
                        z3="1.00663797"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.88414965"
                        y3="-0.98356404"
                        z3="1.45268171"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46284296"
                        y3="-1.8107746"
                        z3="1.06556441"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.08831642"
                        y3="-0.52784654"
                        z3="0.05262113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h8H,3-4,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)/CRV:5.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s1s2s8;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s3;s1;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228069</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jan-2018</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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H13NO2)]</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="-3.18397"
                        y3="-0.94396"
                        z3="0.08242"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.53189"
                        y3="1.27674"
                        z3="-0.08921"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.90347"
                        y3="-0.8880"
                        z3="1.16378"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73398"
                        y3="-0.01491"
                        z3="-0.03573"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2846"
                        y3="0.55788"
                        z3="-0.04136"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.03347"
                        y3="-0.77914"
                        z3="-1.36059"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.72289"
                        y3="1.1652"
                        z3="0.11376"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.81565"
                        y3="-0.51385"
                        z3="0.05537"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.21192"
                        y3="0.07204"
                        z3="0.00591"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.18258"
                        y3="1.24289"
                        z3="0.81974"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.13478"
                        y3="1.16215"
                        z3="-0.95631"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.89655"
                        y3="-0.13021"
                        z3="-2.24635"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.07683"
                        y3="-1.14654"
                        z3="-1.36281"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.37019"
                        y3="-1.6574"
                        z3="-1.47826"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.56043"
                        y3="1.67865"
                        z3="1.07814"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.7717"
                        y3="0.81154"
                        z3="0.07798"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5861"
                        y3="1.8991"
                        z3="-0.7002"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.74633"
                        y3="-1.26306"
                        z3="-0.75709"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.72338"
                        y3="-1.07295"
                        z3="1.00664"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.88415"
                        y3="-0.98356"
                        z3="1.45268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46284"
                        y3="-1.81078"
                        z3="1.06556"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.08832"
                        y3="-0.52785"
                        z3="0.05262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
               </bondArray>
               <formula concise="C6H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</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/C6H13NO2/c1-6(2,7)4-3-5(8)9/h8H,3-4,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)/CRV:5.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s1s2s8;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s3;s1;/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-760.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=000228069-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">000228069</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 12 12 12 12 12 12 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="22">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 0 0 0 0 0 0 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="22">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">0.000160 0.000053 0.019421 0.007946</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.940898e-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">469.2492264745</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-3.183966"
                                 y3="-0.943964"
                                 z3="0.082417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.53189"
                                 y3="1.276744"
                                 z3="-0.089209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.903468"
                                 y3="-0.887996"
                                 z3="1.163775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.733978"
                                 y3="-0.014906"
                                 z3="-0.035728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.284601"
                                 y3="0.557883"
                                 z3="-0.041358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.033469"
                                 y3="-0.779142"
                                 z3="-1.360589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.72289"
                                 y3="1.1652"
                                 z3="0.11376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.815646"
                                 y3="-0.513847"
                                 z3="0.055373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.211916"
                                 y3="0.072042"
                                 z3="0.005905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.182577"
                                 y3="1.24289"
                                 z3="0.81974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.134775"
                                 y3="1.162152"
                                 z3="-0.956313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.896554"
                                 y3="-0.130211"
                                 z3="-2.246348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.076828"
                                 y3="-1.146537"
                                 z3="-1.362805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.370185"
                                 y3="-1.6574"
                                 z3="-1.478256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.560432"
                                 y3="1.678645"
                                 z3="1.078139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.771698"
                                 y3="0.811544"
                                 z3="0.077981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.5861"
                                 y3="1.899095"
                                 z3="-0.700198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.746331"
                                 y3="-1.263061"
                                 z3="-0.757091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.723383"
                                 y3="-1.072945"
                                 z3="1.006638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.88415"
                                 y3="-0.983564"
                                 z3="1.452682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.462843"
                                 y3="-1.810775"
                                 z3="1.065564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.088316"
                                 y3="-0.527847"
                                 z3="0.052621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                        </bondArray>
                        <formula concise="C6H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h8H,3-4,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)/CRV:5.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s1s2s8;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.320819 0.000000 5.201389 5.092000 0.000000 5.006324 4.457449 1.493258 0.000000 3.781775 2.907176 2.482668 1.558465 0.000000 5.415816 5.165808 2.530052 1.558528 2.566427 0.000000 6.272201 5.259881 2.447365 1.546914 2.517568 2.535640 0.000000 2.407212 2.484475 2.960088 2.599582 1.538995 3.192614 3.917122 0.000000 1.408192 1.250095 4.381635 3.947071 2.543791 4.540387 5.055585 1.515019 0.000000 4.081616 2.862807 2.760526 2.172722 1.105049 3.502606 2.637733 2.160285 2.786900 0.000000 4.065554 2.806440 3.438918 2.188697 1.106676 2.745378 2.800608 2.176185 2.760645 1.778530 0.000000 5.647745 5.122879 3.493311 2.219587 2.816708 1.106538 2.816209 3.577866 4.689678 3.771474 2.537372 0.000000 6.428627 6.241158 2.797718 2.201129 3.528144 1.106156 2.765799 4.190809 5.597242 4.341607 3.761776 1.790702 0.000000 4.866722 5.075908 2.802981 2.216082 2.854934 1.106855 3.511609 2.904753 4.245604 3.886242 3.122265 1.788669 1.785200 0.000000 6.392781 5.239844 2.650770 2.189027 2.772866 3.502257 1.104557 4.153429 5.148414 2.431223 3.207736 3.842513 3.769155 4.368185 0.000000 7.173778 6.322941 2.749121 2.201875 3.498347 2.760653 1.107407 4.775029 6.029568 3.690265 3.797354 3.131385 2.528397 3.779527 1.794253 0.000000 6.479902 5.191768 3.421733 2.197961 2.744051 2.813267 1.104464 4.238520 5.182438 2.918517 2.572484 2.642752 3.155271 3.838291 1.792133 1.787169 0.000000 2.597819 3.175673 3.294212 2.868830 2.211545 2.885425 4.323231 1.107350 2.124289 3.103072 2.587991 3.238221 3.872598 2.270511 4.791282 5.041222 4.594297 0.000000 2.631594 3.161110 2.638038 2.871341 2.184932 3.645589 4.205154 1.107253 2.127955 2.493749 3.096009 4.281908 4.478982 3.301411 4.284834 4.961800 4.764346 1.774094 0.000000 6.221031 6.067941 1.026809 2.115788 3.371331 2.946174 2.536908 3.982662 5.401607 3.557557 4.238681 3.922548 2.826774 3.366978 2.707846 2.428983 3.610187 4.259297 3.636102 0.000000 4.828123 5.179205 1.027286 2.124030 2.867764 2.697425 3.368987 2.809630 4.262831 3.320298 3.832760 3.739139 2.990508 2.550123 3.657993 3.630797 4.259432 2.915907 2.308127 1.689453 0.000000 0.995937 2.387284 6.104576 5.845513 4.506667 6.287811 7.018737 3.272701 1.970514 4.686631 4.659243 6.423554 7.329768 5.780546 7.079982 7.973358 7.141751 3.516395 3.539782 7.126228 5.786823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H13NO2</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="3.257367"
                                 y3="-0.873102"
                                 z3="-0.035565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.576884"
                                 y3="1.343383"
                                 z3="0.066127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.815762"
                                 y3="-0.908925"
                                 z3="-1.182966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.672345"
                                 y3="-0.001121"
                                 z3="-0.006044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.230041"
                                 y3="0.589219"
                                 z3="0.002231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.980118"
                                 y3="-0.73216"
                                 z3="1.335547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.673098"
                                 y3="1.162284"
                                 z3="-0.200791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.883976"
                                 y3="-0.471286"
                                 z3="-0.050707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.272452"
                                 y3="0.13271"
                                 z3="0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.124845"
                                 y3="1.251436"
                                 z3="-0.876141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.099376"
                                 y3="1.220246"
                                 z3="0.901933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.862508"
                                 y3="-0.057453"
                                 z3="2.204664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.018999"
                                 y3="-1.112037"
                                 z3="1.334611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.308095"
                                 y3="-1.598697"
                                 z3="1.485965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.504096"
                                 y3="1.650907"
                                 z3="-1.176871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.718029"
                                 y3="0.796997"
                                 z3="-0.16863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.555676"
                                 y3="1.919936"
                                 z3="0.594203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.812881"
                                 y3="-1.198621"
                                 z3="0.78125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.810807"
                                 y3="-1.057461"
                                 z3="-0.987218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.791375"
                                 y3="-1.024356"
                                 z3="-1.481619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.365582"
                                 y3="-1.823212"
                                 z3="-1.053606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.156265"
                                 y3="-0.445336"
                                 z3="-0.005757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                        </bondArray>
                        <formula concise="C6H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h8H,3-4,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)/CRV:5.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s1s2s8;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1150787 0.7349857 0.6900959</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= 3240 NPrTT= 16159 LenC2= 3095 LenP2D= 11029.</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= 116 RedAO= T EigKep= 3.14D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22.</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">-440.779975934871</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.882358443720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102382508849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.953710652589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071352208869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.296097956067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.657612696522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.021181247441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.725083291373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.078859602977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057678355536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.083405496925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004545893948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084006164423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000600667499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084028268736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022104313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084237474630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209205894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084237395912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084237631025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084237677692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084237701321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084237702211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084237702254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.084237702250</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">-441.084237702</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.389241751556e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.968892067266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.196344279331e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=24070125.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60550 IEndB=       60550 NGot=   939524096 MDV=   916435256</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435256 LenY=   916421359</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=   6786 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523756 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=24069052.</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= 6786 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 9.40D+01 5.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 7.11D+01 3.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 1.42D-01 5.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 5.60D-05 7.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 3.18D-09 6.48D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 1.27D-13 3.79D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 297 with 69 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 78.38 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">93.047 -1.734 77.284 0.941 1.112 64.801</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">125.860 -1.563 145.049 2.910 5.372 103.525</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">PT550.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 04:22:38 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-18.80711 -18.76549 -13.97136 -10.03612 -9.94068 -9.91358 -9.89068 -9.88463 -9.88338 -1.01304 -0.93324 -0.80929 -0.71857 -0.68017 -0.61984 -0.60665 -0.53504 -0.49234 -0.45412 -0.43360 -0.42494 -0.40946 -0.40319 -0.38703 -0.37136 -0.34740 -0.34090 -0.33392 -0.32725 -0.31673 -0.30220 -0.28783 -0.28457 -0.27350 -0.23135 -0.17863</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.04850 0.04002 0.05538 0.09726 0.09907 0.10946 0.12467 0.12541 0.13511 0.14303 0.15134 0.15563 0.16973 0.17806 0.18583 0.19104 0.20039 0.21486 0.22671 0.24161 0.24522 0.26290 0.27597 0.28571 0.30095 0.30307 0.32877 0.36219 0.36840 0.37109 0.39345 0.39881 0.40741 0.43735 0.46329 0.47754 0.49236 0.50632 0.51322 0.54746 0.60058 0.61100 0.63184 0.65008 0.70003 0.72956 0.76622 0.79817 0.81481 0.85859 0.87828 0.90260 0.95187 0.96005 0.97606 0.98891 1.00075 1.04173 1.05669 1.08464 1.11449 1.14389 1.15310 1.22341 1.25980 1.27430 1.28281 1.39895 1.44872 1.56674 1.68576 22.38783 22.51603 22.61665 22.63786 22.65685 22.68102 31.49215 41.45572 41.52623</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.420592 -0.230073 -0.607957 0.284460 -0.353196 -0.729946 -0.741192 -0.524410 0.170913 0.229606 0.204192 0.213886 0.212622 0.206880 0.237843 0.204157 0.216719 0.252199 0.269514 0.269901 0.259300 0.375175</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.045417 -0.230073 -0.078756 0.284460 0.080601 -0.096558 -0.082473 -0.002697 0.170913</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">-5.69150785e-01 -7.89601429e-01 2.82481051e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.30469259e+01 -1.73379650e+00 7.72843841e+01 9.40764839e-01 1.11181802e+00 6.48011361e+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">-9.4855 -0.0004 -0.0004 0.0008 2.1227 12.4864 19.4653 63.6556 87.0608</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">18.3373 63.6422 86.7665 124.4872 200.7911 221.4594 231.1471 261.8906 299.2455 330.9119 382.0225 423.2208 471.2152 498.5283 507.8607 580.6193 638.2821 647.6591 744.9070 777.3714 870.1396 910.6762 916.2996 948.1840 979.9379 992.6459 1038.8154 1071.7082 1091.5166 1149.2317 1214.5072 1223.0040 1251.2177 1277.4259 1299.6988 1327.3581 1372.3136 1375.5951 1393.5116 1440.1047 1452.0701 1463.2170 1466.2461 1477.6162 1485.4602 1638.4283 1669.6874 2964.6198 2974.7370 2989.4325 3001.7485 3038.2091 3059.8565 3062.4288 3070.2203 3071.7237 3090.9073 3428.0856 3511.0214 3551.5754</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">6.3002 3.0988 1.9802 3.9375 1.0540 1.2198 3.1368 1.0967 2.7829 2.2934 2.4125 2.3183 2.5905 3.1473 1.7599 4.1815 1.3544 1.4930 2.5436 1.7168 3.8450 1.7341 1.9154 1.8154 1.5381 1.3169 2.6424 1.5875 2.3542 1.4573 1.9051 1.6885 2.0919 1.7644 1.2594 2.0285 1.5460 1.3528 1.2293 1.0823 1.0898 1.0495 1.0603 1.0602 1.0607 1.0951 8.0465 1.0352 1.0371 1.0598 1.0600 1.0980 1.0989 1.0999 1.0982 1.1015 1.0998 1.0448 1.0639 1.0964</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0012 0.0074 0.0088 0.0360 0.0250 0.0352 0.0987 0.0443 0.1468 0.1480 0.2074 0.2447 0.3389 0.4609 0.2674 0.8305 0.3251 0.3690 0.8316 0.6113 1.7152 0.8473 0.9475 0.9617 0.8702 0.7645 1.6800 1.0743 1.6526 1.1340 1.6556 1.4880 1.9295 1.6963 1.2534 2.1057 1.7154 1.5083 1.4065 1.3225 1.3538 1.3239 1.3431 1.3638 1.3790 1.7320 13.2168 5.3608 5.4073 5.5800 5.6272 5.9715 6.0622 6.0779 6.0990 6.1237 6.1907 7.2343 7.7271 8.1483</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.5886 1.2911 5.1704 2.1967 48.2598 11.9934 5.5908 10.0218 1.1185 2.9119 6.6278 6.1915 27.5440 1.0510 35.7047 26.7648 76.3290 225.5328 3.3810 26.0693 4.6854 4.8392 13.9347 1.3899 5.8806 2.8732 233.2126 4.5139 33.4482 6.2930 33.2915 19.0216 12.8901 6.6211 9.4278 80.7713 10.8317 30.0425 20.1569 16.5621 15.5991 0.3076 9.3286 8.2533 17.1299 47.4724 208.9622 29.3058 29.1846 9.3766 19.6901 1.5088 45.8319 2.5275 60.8270 37.3898 38.9552 2.8999 17.9608 0.4608</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.01 0.02 -0.32 -0.01 -0.02 0.41 -0.04 -0.13 0.09 0.00 0.00 -0.02 0.00 0.00 -0.14 0.03 0.17 0.08 0.00 -0.02 -0.13 0.00 0.00 -0.02 0.00 0.00 0.05 -0.03 -0.11 -0.23 0.03 0.12 -0.22 0.06 0.27 -0.01 0.03 0.17 0.15 0.03 0.18 0.16 -0.02 -0.12 -0.19 0.00 -0.02 -0.07 0.01 0.07 -0.21 -0.05 0.05 0.03 0.07 -0.07 0.02 -0.06 -0.25 0.20 0.05 -0.08 0.14 0.01 0.01 -0.22 -0.01 -0.02 0.18 0.01 -0.01 0.07 -0.10 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 -0.16 0.15 0.02 0.03 -0.04 -0.01 0.08 0.00 0.02 -0.26 0.00 0.00 0.00 -0.09 0.02 -0.17 0.08 0.02 -0.18 0.22 0.03 0.01 0.16 0.00 0.14 0.18 0.03 -0.02 -0.14 -0.02 0.06 -0.03 -0.03 0.19 0.03 -0.01 0.06 -0.09 -0.13 -0.40 0.08 0.19 -0.37 -0.15 -0.12 0.19 0.02 0.04 -0.07 -0.01 -0.03 0.34 -0.03 -0.02 -0.01 0.03 -0.01 0.01 0.11 -0.04 0.06 0.00 0.00 0.04 0.00 0.03 0.14 -0.08 0.03 0.03 -0.01 -0.03 -0.07 -0.01 0.04 -0.16 0.00 0.00 -0.04 -0.02 0.25 0.30 0.01 -0.18 0.29 -0.27 0.09 0.01 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000030478 0.000003639 -0.000077120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000018195 0.000108447 -0.000022098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000079433 0.000155568 -0.000037958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000128015 -0.000026768 0.000025022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003386 -0.000005457 -0.000008152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005857 0.000001041 -0.000018118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000010775 -0.000021306 -0.000003366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005305 0.000022271 -0.000001158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010613 -0.000001976 0.000038857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000018175 0.000001229 -0.000000392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000021262 -0.000005961 0.000013162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000005655 -0.000046574 -0.000020405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000040810 -0.000038171 0.000013058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000063622 -0.000067378 0.000025788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000015626 0.000002743 -0.000035612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000009930 0.000054330 -0.000021789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000007898 -0.000028436 0.000007049</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.53189"
                        y3="1.276744"
                        z3="-0.089209"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.903468"
                        y3="-0.887996"
                        z3="1.163775"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.733978"
                        y3="-0.014906"
                        z3="-0.035728"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.284601"
                        y3="0.557883"
                        z3="-0.041358"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.033469"
                        y3="-0.779142"
                        z3="-1.360589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.72289"
                        y3="1.1652"
                        z3="0.11376"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.815646"
                        y3="-0.513847"
                        z3="0.055373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.211916"
                        y3="0.072042"
                        z3="0.005905"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.182577"
                        y3="1.24289"
                        z3="0.81974"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.134775"
                        y3="1.162152"
                        z3="-0.956313"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.896554"
                        y3="-0.130211"
                        z3="-2.246348"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.076828"
                        y3="-1.146537"
                        z3="-1.362805"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.370185"
                        y3="-1.6574"
                        z3="-1.478256"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.560432"
                        y3="1.678645"
                        z3="1.078139"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.771698"
                        y3="0.811544"
                        z3="0.077981"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5861"
                        y3="1.899095"
                        z3="-0.700198"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.746331"
                        y3="-1.263061"
                        z3="-0.757091"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.723383"
                        y3="-1.072945"
                        z3="1.006638"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.88415"
                        y3="-0.983564"
                        z3="1.452682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.462843"
                        y3="-1.810775"
                        z3="1.065564"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.088316"
                        y3="-0.527847"
                        z3="0.052621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h8H,3-4,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)/CRV:5.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s1s2s8;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
