<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295970</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-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="2.77979"
                        y3="0.18338"
                        z3="-0.63448"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.74503"
                        y3="0.11095"
                        z3="0.34387"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.72625"
                        y3="0.11297"
                        z3="0.52207"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2673"
                        y3="-1.31128"
                        z3="0.13922"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5745"
                        y3="0.87321"
                        z3="0.89035"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.27251"
                        y3="-1.31115"
                        z3="0.24101"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48064"
                        y3="0.81411"
                        z3="-0.61494"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1892"
                        y3="0.64503"
                        z3="-0.97688"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.4109"
                        y3="0.06286"
                        z3="1.40112"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.71277"
                        y3="-2.06043"
                        z3="0.81415"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.60905"
                        y3="-1.5848"
                        z3="-0.87303"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.70261"
                        y3="0.89246"
                        z3="1.99486"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.57138"
                        y3="1.92525"
                        z3="0.55769"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.74487"
                        y3="-1.84723"
                        z3="-0.60064"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.60545"
                        y3="-1.81871"
                        z3="1.17199"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.61975"
                        y3="1.89145"
                        z3="-0.41509"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99662"
                        y3="0.67652"
                        z3="-1.59647"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.06558"
                        y3="0.06789"
                        z3="-1.31382"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.42961"
                        y3="0.61593"
                        z3="-1.77041"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.52292"
                        y3="1.68673"
                        z3="-0.84797"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.31608"
                        y3="0.54376"
                        z3="-1.36328"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
               </bondArray>
               <formula concise="C6H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</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/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,5,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;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-21997.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=000295970.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">000295970</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">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="21">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="21">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="21">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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 21 5 6 8 4 5 7 9 6 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4443 0.974 1.4999 1.5021 1.4923 1.5446 1.551 1.5341 1.1153 1.5432 1.1024 1.1028 1.1121 1.1034 1.104 1.1114 1.1045 1.103 1.1021 1.0989 1.1014</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="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 5 5 6 4 4 4 5 5 7 3 3 3 6 6 10 2 2 2 3 3 12 2 2 2 4 4 14 1 1 1 3 3 16 2 2 2 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">21 6 8 8 5 7 9 7 9 9 6 10 11 10 11 11 3 12 13 12 13 13 4 14 15 14 15 15 3 16 17 16 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">110.1102 105.1052 111.8913 111.8307 105.1676 112.5714 109.6531 111.3689 110.4681 107.6269 106.264 110.7824 111.3537 111.2778 111.7014 105.5569 108.5945 106.3051 112.1426 109.9332 113.1658 106.455 108.5716 112.1682 106.3059 112.1229 110.7406 106.7784 104.6411 108.3674 109.16 111.9389 112.7518 109.7525 108.6529 115.0815 108.971 108.3623 106.8651 108.603</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">21 21 21 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">3 16 17 3 12 13 3 12 13 4 14 15 4 14 15 18 19 20 18 19 20 6 10 11 6 10 11 6 10 11 2 12 13 2 12 13 2 12 13 1 16 17 1 16 17 1 16 17 2 14 15 2 14 15 2 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">177.3205 -63.1004 56.3944 25.3046 -92.9368 151.1083 -96.267 145.4916 29.5367 -23.7597 -148.2237 95.4191 97.8514 -26.6126 -142.9698 -178.3828 59.9423 -62.2896 64.0037 -57.6712 -179.9031 2.2668 -118.7335 124.1127 -119.1676 119.8321 2.6783 121.0523 0.052 -117.1018 -17.1252 98.7937 -142.3303 105.0908 -138.9903 -20.1143 -135.3629 -19.4439 99.4321 -74.6979 168.1511 43.8181 167.4686 50.3175 -74.0155 46.2489 -70.9021 164.7649 13.2672 137.758 -103.0887 133.9485 -101.5606 17.5926 -108.357 16.1339 135.2872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 2775 NPrTT= 13737 LenC2= 2726 LenP2D= 10071.</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= 106 RedAO= T EigKep= 2.24D-03 NBF= 106</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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 10 out of a maximum of 126</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="57">0.00083 0.00342 0.00449 0.00643 0.01081 0.02164 0.02336 0.03646 0.04201 0.04495 0.04865 0.05279 0.05518 0.05589 0.05787 0.06082 0.06324 0.06574 0.06702 0.06904 0.07398 0.08482 0.08636 0.09244 0.10148 0.11158 0.13515 0.13899 0.14185 0.15865 0.15998 0.16049 0.17158 0.18900 0.19335 0.23153 0.24890 0.25983 0.27859 0.29086 0.30712 0.31301 0.32044 0.32442 0.32493 0.33017 0.33200 0.33265 0.33329 0.33390 0.33411 0.33462 0.33562 0.33710 0.33770 0.43618 0.52240</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.81647325D-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">0.00142655 0.00000144 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001327 0.00001322 0.00001322</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">2.78766 1.87171 2.82279 2.82276 2.80238 2.94841 2.98864 2.89454 2.09031 2.94637 2.08325 2.08961 2.09021 2.08957 2.08541 2.09346 2.10201 2.10427 2.08722 2.11351 2.08709 1.91168 1.80527 1.98515 1.97838 1.81709 1.97674 1.91989 1.96324 1.91521 1.87171 1.80964 1.96022 1.92011 1.97186 1.93091 1.87169 1.88292 1.89987 1.92152 1.91138 1.96936 1.87796 1.84587 1.93198 1.89235 1.98741 1.92084 1.88368 1.87057 1.92760 1.93195 1.92136 1.91930 1.89327 1.90266 2.00575 1.90709 1.88249 1.87744 1.88434 -3.11235 -1.01930 1.07779 0.53052 -1.54217 2.68642 -1.62297 2.58752 0.53293 -0.69435 -2.85481 1.36529 1.46360 -0.69686 -2.75995 -3.14054 1.02759 -1.09322 1.08669 -1.02837 3.13400 -0.24718 -2.38160 1.81821 -2.38520 1.76357 -0.31981 1.80386 -0.33056 -2.41393 -0.16658 1.89874 -2.29316 1.98028 -2.23758 -0.14630 -2.22086 -0.15554 1.93574 -1.10210 3.08405 0.99901 3.12652 1.02949 -1.05556 1.01930 -1.07774 3.12041 0.58707 2.71225 -1.45344 2.71373 -1.44427 0.67323 -1.47084 0.65434 2.77184</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">0.00002 -0.00003 0.00001 -0.00006 -0.00006 0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="118">-0.00001 0.00004 -0.00012 -0.00014 -0.00016 0.00012 -0.00027 0.00006 0.00005 0.00028 0.00004 -0.00009 0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00007 -0.00001 0.00004 0.00000 -0.00008 0.00012 0.00041 0.00026 0.00002 0.00000 -0.00001 0.00014 0.00009 -0.00023 0.00021 -0.00036 0.00005 -0.00036 0.00037 0.00010 0.00005 -0.00017 0.00008 -0.00022 0.00022 0.00002 0.00034 -0.00006 0.00005 -0.00013 -0.00023 0.00003 -0.00012 -0.00007 -0.00003 -0.00012 0.00038 -0.00004 -0.00001 0.00014 -0.00003 -0.00009 0.00003 -0.00006 -0.00057 -0.00082 -0.00093 0.00055 0.00087 0.00090 -0.00009 0.00023 0.00026 0.00108 0.00105 0.00102 0.00181 0.00178 0.00175 0.00093 0.00096 0.00095 0.00029 0.00032 0.00031 0.00239 0.00289 0.00296 0.00220 0.00270 0.00278 0.00250 0.00300 0.00307 -0.00185 -0.00214 -0.00212 -0.00176 -0.00205 -0.00203 -0.00189 -0.00218 -0.00216 -0.00033 -0.00011 -0.00022 -0.00045 -0.00023 -0.00034 -0.00050 -0.00028 -0.00039 -0.00222 -0.00214 -0.00235 -0.00272 -0.00264 -0.00285 -0.00258 -0.00249 -0.00271</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">0.00006 -0.00007 0.00002 -0.00018 -0.00016 0.00010 -0.00011 -0.00013 -0.00003 0.00001 -0.00004 0.00006 0.00005 0.00001 -0.00002 0.00008 0.00001 -0.00007 0.00004 0.00004 0.00000 0.00010 0.00023 0.00023 0.00010 0.00002 0.00011 -0.00005 -0.00004 0.00004 -0.00008 -0.00004 0.00007 0.00009 -0.00005 0.00000 -0.00006 -0.00002 0.00007 0.00008 0.00009 -0.00009 -0.00013 -0.00007 0.00012 0.00012 -0.00003 -0.00006 -0.00007 0.00001 0.00014 -0.00007 0.00012 -0.00026 0.00006 0.00008 0.00008 0.00007 -0.00008 -0.00012 -0.00004 -0.00044 -0.00020 -0.00009 -0.00052 -0.00067 -0.00060 -0.00094 -0.00108 -0.00101 0.00018 0.00019 0.00013 0.00067 0.00068 0.00062 0.00142 0.00141 0.00136 0.00089 0.00088 0.00083 -0.00055 -0.00050 -0.00053 -0.00058 -0.00053 -0.00056 -0.00051 -0.00046 -0.00049 0.00072 0.00085 0.00069 0.00085 0.00098 0.00082 0.00075 0.00088 0.00072 0.00033 0.00009 0.00010 0.00025 0.00001 0.00002 0.00028 0.00004 0.00005 0.00021 0.00029 0.00014 0.00024 0.00032 0.00017 0.00013 0.00021 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">0.00005 -0.00002 -0.00012 -0.00033 -0.00032 0.00023 -0.00038 -0.00008 0.00001 0.00029 0.00000 -0.00003 0.00006 0.00001 0.00000 0.00003 0.00002 -0.00014 0.00002 0.00008 0.00000 0.00002 0.00036 0.00063 0.00035 0.00010 0.00009 -0.00007 0.00008 0.00012 -0.00030 0.00023 -0.00032 0.00013 -0.00042 0.00035 0.00005 0.00009 -0.00011 0.00013 -0.00013 0.00011 -0.00010 0.00029 0.00005 0.00017 -0.00017 -0.00029 -0.00003 -0.00011 0.00007 -0.00010 0.00001 0.00012 0.00002 0.00007 0.00022 0.00004 -0.00018 -0.00008 -0.00010 -0.00100 -0.00102 -0.00102 0.00002 0.00020 0.00031 -0.00102 -0.00085 -0.00074 0.00124 0.00123 0.00114 0.00247 0.00246 0.00237 0.00235 0.00238 0.00232 0.00117 0.00119 0.00113 0.00184 0.00238 0.00244 0.00163 0.00216 0.00223 0.00200 0.00254 0.00260 -0.00113 -0.00128 -0.00143 -0.00091 -0.00107 -0.00122 -0.00115 -0.00131 -0.00146 0.00002 0.00000 -0.00010 -0.00022 -0.00024 -0.00034 -0.00022 -0.00024 -0.00034 -0.00199 -0.00184 -0.00221 -0.00246 -0.00230 -0.00268 -0.00244 -0.00228 -0.00266</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">2.78770 1.87169 2.82268 2.82243 2.80206 2.94864 2.98827 2.89446 2.09032 2.94666 2.08325 2.08958 2.09028 2.08959 2.08541 2.09349 2.10203 2.10413 2.08724 2.11359 2.08709 1.91170 1.80563 1.98579 1.97873 1.81718 1.97682 1.91982 1.96333 1.91532 1.87141 1.80988 1.95990 1.92023 1.97144 1.93126 1.87173 1.88302 1.89976 1.92166 1.91124 1.96948 1.87786 1.84616 1.93202 1.89252 1.98724 1.92055 1.88365 1.87046 1.92767 1.93185 1.92137 1.91942 1.89329 1.90273 2.00597 1.90713 1.88231 1.87736 1.88424 -3.11336 -1.02033 1.07677 0.53054 -1.54198 2.68673 -1.62400 2.58667 0.53219 -0.69311 -2.85358 1.36643 1.46607 -0.69440 -2.75758 -3.13819 1.02996 -1.09091 1.08785 -1.02718 3.13514 -0.24534 -2.37922 1.82065 -2.38357 1.76573 -0.31758 1.80586 -0.32802 -2.41133 -0.16771 1.89746 -2.29459 1.97937 -2.23865 -0.14752 -2.22202 -0.15684 1.93429 -1.10208 3.08405 0.99891 3.12630 1.02924 -1.05590 1.01908 -1.07798 3.12006 0.58507 2.71041 -1.45565 2.71127 -1.44658 0.67055 -1.47328 0.65206 2.76919</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">0.000063 0.000015 0.006497 0.001426</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.073157e-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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 21 5 6 8 4 5 7 9 6 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4752 0.9905 1.4938 1.4937 1.483 1.5602 1.5815 1.5317 1.1061 1.5592 1.1024 1.1058 1.1061 1.1058 1.1036 1.1078 1.1123 1.1135 1.1045 1.1184 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 5 5 6 4 4 4 5 5 7 3 3 3 6 6 10 2 2 2 3 3 12 2 2 2 4 4 14 1 1 1 3 3 16 2 2 2 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">21 6 8 8 5 7 9 7 9 9 6 10 11 10 11 11 3 12 13 12 13 13 4 14 15 14 15 15 3 16 17 16 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">109.5312 103.4344 113.7409 113.3526 104.1115 113.2586 110.0014 112.4855 109.7332 107.2409 103.6849 112.3123 110.0139 112.9795 110.6328 107.2398 107.8836 108.8544 110.0951 109.5139 112.8361 107.5993 105.7605 110.6942 108.4239 113.8701 110.0559 107.927 107.1755 110.4436 110.6924 110.086 109.9678 108.4763 109.0143 114.921 109.268 107.8587 107.5694 107.9648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">21 21 21 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">3 16 17 3 12 13 3 12 13 4 14 15 4 14 15 18 19 20 18 19 20 6 10 11 6 10 11 6 10 11 2 12 13 2 12 13 2 12 13 1 16 17 1 16 17 1 16 17 2 14 15 2 14 15 2 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-178.3248 -58.4017 61.7529 30.3963 -88.36 153.9203 -92.9896 148.2541 30.5344 -39.7831 -163.5686 78.2251 83.8583 -39.9272 -158.1334 -179.9397 58.8764 -62.6371 62.2625 -58.9213 179.5651 -14.1625 -136.4558 104.1756 -136.6616 101.0451 -18.3235 103.3538 -18.9395 -138.3081 -9.5445 108.79 -131.3884 113.4616 -128.2039 -8.3823 -127.2461 -8.9116 110.9099 -63.1456 176.703 57.2389 179.1366 58.9852 -60.4789 58.4017 -61.7497 178.7862 33.6364 155.4002 -83.2758 155.4854 -82.7507 38.5733 -84.2729 37.4909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.779785"
                                 y3="0.18338"
                                 z3="-0.634477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.745034"
                                 y3="0.110948"
                                 z3="0.34387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.72625"
                                 y3="0.112972"
                                 z3="0.522069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.267303"
                                 y3="-1.311278"
                                 z3="0.139217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.574501"
                                 y3="0.873211"
                                 z3="0.890349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.272509"
                                 y3="-1.311153"
                                 z3="0.241008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.480636"
                                 y3="0.814107"
                                 z3="-0.614942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.189197"
                                 y3="0.645032"
                                 z3="-0.976881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.410898"
                                 y3="0.062862"
                                 z3="1.401122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.712767"
                                 y3="-2.060432"
                                 z3="0.814145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.609051"
                                 y3="-1.584795"
                                 z3="-0.87303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.702606"
                                 y3="0.892457"
                                 z3="1.994859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.571377"
                                 y3="1.925248"
                                 z3="0.557691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.744866"
                                 y3="-1.847231"
                                 z3="-0.600636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.60545"
                                 y3="-1.818705"
                                 z3="1.171985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.619754"
                                 y3="1.89145"
                                 z3="-0.415089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.996623"
                                 y3="0.676518"
                                 z3="-1.596471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.065577"
                                 y3="0.06789"
                                 z3="-1.313817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.429609"
                                 y3="0.615928"
                                 z3="-1.770413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.522922"
                                 y3="1.686734"
                                 z3="-0.847973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.316081"
                                 y3="0.543757"
                                 z3="-1.363282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                        </bondArray>
                        <formula concise="C6H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,5,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.629946 0.000000 2.357872 2.477701 0.000000 3.024098 2.472673 1.544570 0.000000 3.748626 1.499944 1.550982 2.458623 0.000000 4.406948 1.502076 2.470256 1.543173 2.383339 0.000000 1.444294 3.437834 1.534106 2.560897 2.548133 3.581786 0.000000 5.002114 1.492283 3.321110 3.332749 2.479084 2.479966 3.691512 0.000000 2.456021 3.328664 1.115342 2.188258 2.204396 3.230241 2.152614 4.353677 0.000000 3.377242 3.313131 2.192983 1.102360 3.204548 2.198005 3.300740 4.353011 2.310910 0.000000 2.809882 3.146126 2.200557 1.102836 3.248399 2.203685 2.565346 3.579540 2.920531 1.756003 0.000000 4.420774 2.103135 2.195071 3.039832 1.112081 2.873444 3.403490 3.332028 2.346838 3.480937 4.010238 0.000000 3.960512 2.171376 2.229226 3.369511 1.103383 3.326585 2.611601 2.571227 2.847678 4.195288 3.969984 1.774635 0.000000 4.959536 2.174065 3.348026 2.209853 3.315659 1.104022 4.181721 2.559368 4.196944 2.843769 2.384113 3.915200 4.117086 0.000000 5.148003 2.104476 3.096868 2.198021 2.896306 1.111385 4.432689 3.320901 3.562465 2.358095 3.023378 2.973659 3.932410 1.778324 0.000000 2.076368 3.881753 2.199909 3.520489 2.748770 4.364896 1.104519 4.046885 2.585726 4.236864 3.649042 3.492734 2.397603 5.033173 5.165849 0.000000 2.085254 3.406094 2.208823 2.737856 2.948117 3.532156 1.102995 3.245664 3.087679 3.658215 2.405642 3.978902 2.942510 3.857040 4.545467 1.805551 0.000000 5.885839 2.119815 4.213130 3.888637 3.422331 2.744874 4.659755 1.102116 5.235432 4.830513 4.053215 4.148600 3.629512 2.433227 3.445348 5.107388 4.117255 0.000000 4.381375 2.196518 3.186874 3.200050 2.806610 2.790006 3.137501 1.098869 4.293367 4.293322 3.131232 3.844772 2.805521 2.744980 3.823096 3.572461 2.433214 1.784718 0.000000 5.515828 2.123370 3.861458 4.212835 2.734946 3.425892 4.104176 1.101423 4.813557 5.222411 4.529104 3.467870 2.416880 3.627045 4.148504 4.170259 3.737376 1.769786 1.786856 0.000000 0.973982 5.358785 3.232236 3.872171 4.508217 5.202845 2.000490 5.519751 3.391594 4.277877 3.478375 5.248671 4.550932 5.649039 6.019159 2.364925 2.334928 6.399567 4.763669 5.972093 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5239563 1.3407214 1.2056733</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-9.90130 -9.89506 -9.88141 -0.93250 -0.83213 -0.70951 -0.65654 -0.62114 -0.58221 -0.51116 -0.50056 -0.46122 -0.42634 -0.42037 -0.39364 -0.38706 -0.35718 -0.35268 -0.34546 -0.31113 -0.30013 -0.29278 -0.28635 -0.27917 -0.26078 -0.21444 -0.15272</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="74">0.04053 0.07411 0.09340 0.10541 0.10742 0.11485 0.12085 0.13155 0.13765 0.15164 0.16436 0.17470 0.17971 0.18625 0.19247 0.19927 0.21912 0.24223 0.25044 0.25744 0.28236 0.29382 0.31239 0.31377 0.32766 0.33618 0.34287 0.36469 0.38459 0.39192 0.40256 0.41661 0.43379 0.44698 0.46601 0.48540 0.50201 0.52785 0.55164 0.64190 0.67535 0.73950 0.77056 0.79770 0.81414 0.87368 0.89108 0.91532 0.94869 0.97102 1.00176 1.01427 1.04809 1.05267 1.07128 1.09258 1.11754 1.15946 1.17913 1.19449 1.22251 1.30325 1.32060 1.48249 1.55854 1.69336 22.46122 22.54291 22.59207 22.62334 22.65715 22.70565 31.54153 41.49795</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="106">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="106">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="106">-18.75199 -13.97817 -9.93850 -9.90753 -9.90527 -9.90130 -9.89506 -9.88141 -0.93250 -0.83213 -0.70951 -0.65654 -0.62114 -0.58221 -0.51116 -0.50056 -0.46122 -0.42634 -0.42037 -0.39364 -0.38706 -0.35718 -0.35268 -0.34546 -0.31113 -0.30013 -0.29278 -0.28635 -0.27917 -0.26078 -0.21444 -0.15272 0.04053 0.07411 0.09340 0.10541 0.10742 0.11485 0.12085 0.13155 0.13765 0.15164 0.16436 0.17470 0.17971 0.18625 0.19247 0.19927 0.21912 0.24223 0.25044 0.25744 0.28236 0.29382 0.31239 0.31377 0.32766 0.33618 0.34287 0.36469 0.38459 0.39192 0.40256 0.41661 0.43379 0.44698 0.46601 0.48540 0.50201 0.52785 0.55164 0.64190 0.67535 0.73950 0.77056 0.79770 0.81414 0.87368 0.89108 0.91532 0.94869 0.97102 1.00176 1.01427 1.04809 1.05267 1.07128 1.09258 1.11754 1.15946 1.17913 1.19449 1.22251 1.30325 1.32060 1.48249 1.55854 1.69336 22.46122 22.54291 22.59207 22.62334 22.65715 22.70565 31.54153 41.49795</array>
                     <matrix cols="106"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="106">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="106">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="106">1.13232 0.85951 0.94345 0.90560 1.01917 1.24620 1.18929 0.25927 0.47860 0.40996 1.15955 0.83073 0.84777 0.73350 1.08319 0.87744 1.00776 0.29145 0.05537 0.17787 1.17434 0.81409 0.73044 0.54135 0.89197 0.84678 0.88142 0.05773 0.01135 0.10063 1.17429 0.81421 0.72797 0.61285 0.86352 0.87929 0.92539 0.08618 0.13991 0.27531 1.17436 0.81415 0.73148 0.65807 0.80545 0.89461 0.92469 0.09218 0.16061 0.22037 1.17437 0.81420 0.73453 0.62114 0.87267 0.80478 0.94627 0.11755 0.09351 0.21811 1.17444 0.81416 0.75050 0.61532 0.74903 0.90111 0.93394 0.07005 0.19479 0.19233 1.17431 0.81431 0.73637 0.67994 0.92357 0.92640 0.82545 0.20903 0.22796 0.12191 0.51107 0.24033 0.51623 0.24886 0.51560 0.25088 0.51556 0.25525 0.51631 0.27388 0.51652 0.27462 0.51580 0.26109 0.52081 0.28325 0.52021 0.28648 0.51508 0.25311 0.51930 0.28979 0.51549 0.25762 0.49942 0.16246</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6745 1.0476 -1.9355</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3019</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.1844 -47.6537 -47.2227</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9019 -1.0028 -1.8244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1641 2.3666 2.7975 3.9019 -1.0028 -1.8244</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.1973 -1.9394 5.7132 4.1412 7.4391 -22.0434 15.5687 -1.4239 2.5491 -4.5965</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-856.1347 -316.3793 -216.7855 15.2184 -12.5009 -19.5581 19.1327 6.3314 19.1720 -187.8073 -155.0452 -90.2877 -9.5806 5.7799 1.6473</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="2.795178"
                                 y3="0.045416"
                                 z3="-0.707937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.772656"
                                 y3="0.11447"
                                 z3="0.319978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.706517"
                                 y3="0.111312"
                                 z3="0.51269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.204149"
                                 y3="-1.263572"
                                 z3="-0.027344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.621035"
                                 y3="0.897314"
                                 z3="0.860567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.296514"
                                 y3="-1.299407"
                                 z3="0.394177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.590202"
                                 y3="0.866585"
                                 z3="-0.484729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.185786"
                                 y3="0.524799"
                                 z3="-1.043882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.303585"
                                 y3="-0.03848"
                                 z3="1.431724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.784867"
                                 y3="-2.109247"
                                 z3="0.376263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.300464"
                                 y3="-1.295736"
                                 z3="-1.128445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.726625"
                                 y3="0.976343"
                                 z3="1.95877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.632576"
                                 y3="1.923507"
                                 z3="0.448875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.921809"
                                 y3="-1.955051"
                                 z3="-0.235877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.388482"
                                 y3="-1.645251"
                                 z3="1.442592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.868804"
                                 y3="1.861032"
                                 z3="-0.071519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.03834"
                                 y3="1.023047"
                                 z3="-1.439149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.038277"
                                 y3="-0.099839"
                                 z3="-1.364856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.387579"
                                 y3="0.442228"
                                 z3="-1.822931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.531274"
                                 y3="1.573539"
                                 z3="-1.019983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.406008"
                                 y3="0.51589"
                                 z3="-1.329682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,5,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.682572 0.000000 2.420078 2.486654 0.000000 2.981625 2.434623 1.560230 0.000000 3.854406 1.493758 1.581522 2.477649 0.000000 4.445801 1.493741 2.452815 1.559152 2.345074 0.000000 1.475164 3.538650 1.531725 2.582230 2.588500 3.714448 0.000000 5.015244 1.482956 3.310484 3.153317 2.492818 2.487276 3.832435 0.000000 2.609605 3.274543 1.106142 2.199657 2.214970 3.070335 2.138711 4.315277 0.000000 3.139970 3.389545 2.226125 1.102406 3.354180 2.233453 3.200851 4.216609 2.381416 0.000000 2.863409 2.895589 2.199542 1.105773 3.100774 2.206520 2.598735 3.082684 3.023476 1.777805 0.000000 4.514537 2.126652 2.212085 3.134997 1.106094 2.819886 3.369038 3.368822 2.330106 3.782830 3.968394 0.000000 4.076142 2.142198 2.254172 3.329319 1.105755 3.291045 2.632383 2.568495 2.926449 4.275222 3.704325 1.784867 0.000000 5.145354 2.148054 3.426121 2.245290 3.321173 1.103554 4.511959 2.621490 4.105765 2.779314 2.483922 3.852014 4.144179 0.000000 4.998614 2.122374 2.887776 2.200651 2.718891 1.107809 4.347004 3.395197 3.135132 2.464913 3.095954 2.752681 3.780860 1.788204 0.000000 2.135336 4.057583 2.180306 3.540647 2.827868 4.497164 1.112334 4.378437 2.487440 4.139873 3.679941 3.411891 2.555702 5.381287 5.019608 0.000000 2.139372 3.438275 2.179689 2.813840 2.838667 3.769140 1.113530 3.286256 3.072313 3.629220 2.453111 3.829247 2.677204 4.367999 4.616677 1.806184 0.000000 5.872124 2.118110 4.194431 3.695476 3.433640 2.750800 4.809513 1.104508 5.164920 4.656786 3.554329 4.189081 3.629180 2.441907 3.604427 5.440329 4.229090 0.000000 4.346968 2.201764 3.154342 2.944059 2.827695 2.820842 3.292119 1.118423 4.250438 4.008242 2.520381 3.876004 2.815194 2.924224 3.875721 3.960364 2.523832 1.796795 0.000000 5.550101 2.121291 3.869171 4.064120 2.764554 3.431952 4.215785 1.104440 4.828624 5.148709 4.032771 3.533606 2.425917 3.665680 4.210803 4.510313 3.636054 1.782185 1.797951 0.000000 0.990468 5.449870 3.293216 3.887734 4.599973 5.327355 2.033245 5.599101 3.514665 4.083133 3.600957 5.301376 4.631934 5.973909 5.945012 2.399037 2.423849 6.473730 4.819461 6.038697 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5805854 1.3002906 1.1952755</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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 2775 NPrTT= 13737 LenC2= 2725 LenP2D= 10042.</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= 106 RedAO= T EigKep= 2.23D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21.</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">-365.703023131031</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.744841272335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041818141304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.877393065847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132551793511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.880094408250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002701342403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882744494559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002650086309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882770799277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026304718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882775358427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004559150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882841979757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066621330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882842093218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882842088326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882842099565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882842099745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882842099786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882842099790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-365.882842100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.642469481100e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.670292033399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.315435574803e+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=17102423.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53572 IEndB=       53572 NGot=   939524096 MDV=   923387569</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387569 LenY=   923375892</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=   5671 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">2.65385191e-01 4.12174095e-01 -7.61465927e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">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">0.013459313 -0.014629073 0.006181465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002832931 0.004722239 -0.018801858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003115175 0.008379673 0.000119867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006877883 -0.008502990 -0.001792753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009187416 -0.004910605 0.017820704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011434223 -0.002792680 0.014074368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002199412 -0.000680835 0.007043961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009830947 -0.000897634 0.010323048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002053312 0.003974498 -0.006621533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000354001 -0.001078135 0.000715437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001179062 0.001950970 -0.001605306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003162542 0.000970166 -0.001676565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002406228 0.000055369 -0.002499352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002550046 0.003173124 -0.000647296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002721267 -0.001702877 -0.002080652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005838805 0.005421661 0.001946886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008914954 0.001340672 -0.002539044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890705 -0.000972479 -0.001275322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008303154 -0.000283427 -0.008081802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041594 0.002236177 -0.000122301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009568307 0.004226186 -0.010481951</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018801858</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006533773</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">-365.888933797932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889160548177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226750245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889158902992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001645185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889162165557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003262565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889281691286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119525728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889281754794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889281774366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889281786286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889281787042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889281787064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889281787064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-365.889281787</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.640362638825e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.666856565322e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.299528339606e+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=17102079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53572 IEndB=       53572 NGot=   939524096 MDV=   923387569</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387569 LenY=   923375892</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=   5671 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="106">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="106">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="106">-18.754950 -13.979590 -9.941255 -9.911098 -9.907417 -9.905681 -9.896118 -9.881662 -0.919500 -0.836567 -0.706311 -0.653806 -0.622614 -0.579937 -0.511145 -0.498252 -0.454313 -0.426442 -0.418910 -0.395275 -0.387121 -0.356194 -0.349790 -0.340072 -0.309444 -0.302765 -0.296085 -0.289261 -0.276786 -0.264711 -0.214572 -0.154523 0.037241 0.074285 0.088446 0.105174 0.111499 0.118880 0.125511 0.129062 0.142319 0.145041 0.157998 0.173761 0.176908 0.187926 0.189562 0.198505 0.209479 0.231624 0.237647 0.240202 0.277125 0.293363 0.299894 0.314334 0.328648 0.339132 0.357989 0.366776 0.374573 0.384693 0.399578 0.416786 0.429675 0.438710 0.458376 0.465459 0.498621 0.520386 0.553263 0.638919 0.675867 0.749055 0.760893 0.810923 0.822435 0.871422 0.880637 0.911766 0.955133 0.965071 1.000817 1.021235 1.046644 1.056681 1.080456 1.099538 1.122966 1.156281 1.173622 1.191732 1.206357 1.298807 1.306061 1.492680 1.519834 1.667397 22.466897 22.539124 22.597579 22.615897 22.650559 22.690871 31.535906 41.485222</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="106">29.119195 22.049814 15.959964 15.958092 15.958154 15.957928 15.958201 15.957662 2.544577 1.663829 1.533799 1.445345 1.476610 1.577645 1.389681 1.320855 1.508279 1.151463 1.085834 1.101227 1.120968 1.406780 1.042566 1.100557 1.361610 1.520340 1.354192 1.405375 1.458799 1.607457 2.161281 1.760052 1.412798 1.155110 1.342300 1.246501 1.303457 1.266301 1.146173 1.394004 1.280926 1.096773 1.329749 1.374350 1.415030 1.442995 1.394338 1.327975 1.296235 1.283261 1.053659 1.409270 1.329487 1.376296 1.444012 1.571756 1.376348 1.486559 1.629073 1.512347 2.317836 2.173408 2.531050 2.062221 2.560297 2.366626 1.758257 1.827753 2.173645 1.852122 1.539174 2.327942 2.341873 2.388396 2.536649 2.408594 2.476981 3.076388 2.868360 3.133127 2.953164 3.046224 2.856974 2.860841 2.755336 2.706057 2.670880 2.564943 2.607372 2.663071 2.662052 2.723972 2.709676 2.912847 2.714626 3.320746 3.767213 4.610330 57.410784 57.394678 57.403240 57.403174 57.390397 57.372947 80.072611 105.852112</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.640362638825D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT662.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T00:52:53.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">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="21">-0.443380 -0.064618 -0.050105 -0.498908 -0.475974 -0.397116 -0.395668 -0.639227 0.248595 0.234912 0.233520 0.229186 0.209807 0.208864 0.223113 0.195937 0.193314 0.231811 0.190916 0.226898 0.338124</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="27">-9.90568 -9.89612 -9.88166 -0.91950 -0.83657 -0.70631 -0.65381 -0.62261 -0.57994 -0.51115 -0.49825 -0.45431 -0.42644 -0.41891 -0.39527 -0.38712 -0.35619 -0.34979 -0.34007 -0.30944 -0.30276 -0.29609 -0.28926 -0.27679 -0.26471 -0.21457 -0.15452</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="74">0.03724 0.07429 0.08845 0.10517 0.11150 0.11888 0.12551 0.12906 0.14232 0.14504 0.15800 0.17376 0.17691 0.18793 0.18956 0.19851 0.20948 0.23162 0.23765 0.24020 0.27713 0.29336 0.29989 0.31433 0.32865 0.33913 0.35799 0.36678 0.37457 0.38469 0.39958 0.41679 0.42968 0.43871 0.45838 0.46546 0.49862 0.52039 0.55326 0.63892 0.67587 0.74905 0.76089 0.81092 0.82243 0.87142 0.88064 0.91177 0.95513 0.96507 1.00082 1.02123 1.04664 1.05668 1.08046 1.09954 1.12297 1.15628 1.17362 1.19173 1.20636 1.29881 1.30606 1.49268 1.51983 1.66740 22.46690 22.53912 22.59758 22.61590 22.65056 22.69087 31.53591 41.48522</array>
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">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="21">-0.452609 -0.038293 -0.042596 -0.484371 -0.479982 -0.427625 -0.395220 -0.630042 0.240251 0.233136 0.226131 0.235191 0.203542 0.223380 0.215823 0.198686 0.189917 0.227066 0.188392 0.228930 0.340293</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.70877365e-01 5.38143698e-01 -5.54242851e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6885 1.3678 -1.4087</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0808</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.9037 -47.7602 -47.9121</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3236 0.0112 -2.1082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0451 2.0985 1.9466 5.3236 0.0112 -2.1082</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.8271 -0.9559 8.8678 4.4216 10.4492 -20.3009 13.1398 -0.0046 3.2364 -4.4927</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-853.7522 -307.1758 -221.5609 24.6101 -6.2868 -24.7345 13.8661 10.5949 13.7756 -187.5074 -163.1835 -90.4968 -12.0674 8.7878 -0.3308</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">-365.8892818</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.268E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.009E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0074074,1.5601721,1.4472353,3.9579657,0.0083235,-1.5673593</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2708774 0.5381437 -0.5542429</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="2.795178"
                        y3="0.04541573"
                        z3="-0.70793686">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031617 0.000010213 -0.000018003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000044175 -0.000036645 -0.000054915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000035534 0.000059085 -0.000013395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021712 -0.000033313 0.000005626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000033350 -0.000033256 -0.000040639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000084976 0.000086434 -0.000055614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000033097 0.000012358 0.000020980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000795 -0.000021160 0.000109444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010117 -0.000017653 -0.000006931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007175 0.000007194 0.000008894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004004 -0.000011077 0.000000035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009055 0.000006527 0.000018087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009513 0.000002549 0.000013435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006960 -0.000001878 -0.000006170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003317 -0.000015413 0.000004888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000175 0.000000179 0.000008115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030183 -0.000009546 0.000036812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009099 0.000012713 -0.000016729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013012 0.000004588 -0.000022552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006667 0.000007132 -0.000009221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010290 -0.000029031 0.000017852</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.77265612"
                        y3="0.11447"
                        z3="0.31997758"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.70651672"
                        y3="0.1113118"
                        z3="0.5126904"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.20414894"
                        y3="-1.26357211"
                        z3="-0.02734406"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.62103517"
                        y3="0.89731439"
                        z3="0.86056724"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.29651406"
                        y3="-1.29940651"
                        z3="0.39417701"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.59020165"
                        y3="0.86658526"
                        z3="-0.48472894"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.18578643"
                        y3="0.52479914"
                        z3="-1.04388153"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.30358472"
                        y3="-0.0384798"
                        z3="1.43172436"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.78486748"
                        y3="-2.10924715"
                        z3="0.37626316"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.30046443"
                        y3="-1.29573578"
                        z3="-1.12844452"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.72662484"
                        y3="0.97634269"
                        z3="1.95877011"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.632576"
                        y3="1.92350684"
                        z3="0.44887472"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.92180878"
                        y3="-1.95505079"
                        z3="-0.23587734"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.38848155"
                        y3="-1.6452515"
                        z3="1.44259198"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.86880385"
                        y3="1.86103231"
                        z3="-0.07151904"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.03834"
                        y3="1.02304737"
                        z3="-1.43914858"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.03827742"
                        y3="-0.09983867"
                        z3="-1.3648564"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.38757945"
                        y3="0.4422277"
                        z3="-1.82293111"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.53127422"
                        y3="1.57353866"
                        z3="-1.01998265"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.40600826"
                        y3="0.51589043"
                        z3="-1.32968153"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,5,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295970</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H13NO)]</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="2.79518"
                        y3="0.04542"
                        z3="-0.70794"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.77266"
                        y3="0.11447"
                        z3="0.31998"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.70652"
                        y3="0.11131"
                        z3="0.51269"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.20415"
                        y3="-1.26357"
                        z3="-0.02734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.62104"
                        y3="0.89731"
                        z3="0.86057"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.29651"
                        y3="-1.29941"
                        z3="0.39418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5902"
                        y3="0.86659"
                        z3="-0.48473"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.18579"
                        y3="0.5248"
                        z3="-1.04388"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.30358"
                        y3="-0.03848"
                        z3="1.43172"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.78487"
                        y3="-2.10925"
                        z3="0.37626"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.30046"
                        y3="-1.29574"
                        z3="-1.12845"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.72663"
                        y3="0.97634"
                        z3="1.95877"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.63258"
                        y3="1.92351"
                        z3="0.44888"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.92181"
                        y3="-1.95505"
                        z3="-0.23588"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.38848"
                        y3="-1.64525"
                        z3="1.44259"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8688"
                        y3="1.86103"
                        z3="-0.07152"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.03834"
                        y3="1.02305"
                        z3="-1.43915"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.03828"
                        y3="-0.09984"
                        z3="-1.36486"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.38758"
                        y3="0.44223"
                        z3="-1.82293"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.53127"
                        y3="1.57354"
                        z3="-1.01998"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.40601"
                        y3="0.51589"
                        z3="-1.32968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <formula concise="C6H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</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/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,5,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;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-22557.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=000295970-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">000295970</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">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="21">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="21">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="21">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">0.000386 0.000093 0.095054 0.037749</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.043209e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">406.9781914979</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">32</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="2.795178"
                                 y3="0.045416"
                                 z3="-0.707937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.772656"
                                 y3="0.11447"
                                 z3="0.319978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.706517"
                                 y3="0.111312"
                                 z3="0.51269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.204149"
                                 y3="-1.263572"
                                 z3="-0.027344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.621035"
                                 y3="0.897314"
                                 z3="0.860567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.296514"
                                 y3="-1.299407"
                                 z3="0.394177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.590202"
                                 y3="0.866585"
                                 z3="-0.484729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.185786"
                                 y3="0.524799"
                                 z3="-1.043882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.303585"
                                 y3="-0.03848"
                                 z3="1.431724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.784867"
                                 y3="-2.109247"
                                 z3="0.376263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.300464"
                                 y3="-1.295736"
                                 z3="-1.128445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.726625"
                                 y3="0.976343"
                                 z3="1.95877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.632576"
                                 y3="1.923507"
                                 z3="0.448875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.921809"
                                 y3="-1.955051"
                                 z3="-0.235877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.388482"
                                 y3="-1.645251"
                                 z3="1.442592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.868804"
                                 y3="1.861032"
                                 z3="-0.071519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.03834"
                                 y3="1.023047"
                                 z3="-1.439149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.038277"
                                 y3="-0.099839"
                                 z3="-1.364856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.387579"
                                 y3="0.442228"
                                 z3="-1.822931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.531274"
                                 y3="1.573539"
                                 z3="-1.019983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.406008"
                                 y3="0.51589"
                                 z3="-1.329682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,5,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.682572 0.000000 2.420078 2.486654 0.000000 2.981625 2.434623 1.560230 0.000000 3.854406 1.493758 1.581522 2.477649 0.000000 4.445801 1.493742 2.452816 1.559152 2.345075 0.000000 1.475164 3.538650 1.531725 2.582230 2.588500 3.714448 0.000000 5.015244 1.482957 3.310484 3.153317 2.492818 2.487277 3.832435 0.000000 2.609605 3.274543 1.106143 2.199657 2.214970 3.070335 2.138711 4.315277 0.000000 3.139970 3.389544 2.226125 1.102406 3.354179 2.233452 3.200851 4.216609 2.381416 0.000000 2.863409 2.895589 2.199542 1.105773 3.100774 2.206520 2.598736 3.082684 3.023476 1.777806 0.000000 4.514537 2.126651 2.212085 3.134997 1.106094 2.819887 3.369039 3.368822 2.330106 3.782830 3.968394 0.000000 4.076142 2.142198 2.254172 3.329319 1.105756 3.291045 2.632383 2.568495 2.926449 4.275222 3.704326 1.784866 0.000000 5.145355 2.148055 3.426121 2.245290 3.321173 1.103554 4.511959 2.621490 4.105765 2.779314 2.483923 3.852014 4.144179 0.000000 4.998614 2.122374 2.887776 2.200651 2.718890 1.107809 4.347004 3.395197 3.135133 2.464913 3.095954 2.752680 3.780860 1.788204 0.000000 2.135336 4.057583 2.180305 3.540647 2.827868 4.497164 1.112334 4.378437 2.487440 4.139872 3.679941 3.411891 2.555702 5.381287 5.019608 0.000000 2.139372 3.438276 2.179689 2.813840 2.838667 3.769140 1.113530 3.286256 3.072313 3.629220 2.453111 3.829247 2.677204 4.367999 4.616677 1.806184 0.000000 5.872124 2.118110 4.194430 3.695476 3.433640 2.750800 4.809513 1.104508 5.164919 4.656785 3.554329 4.189080 3.629180 2.441906 3.604426 5.440329 4.229090 0.000000 4.346968 2.201765 3.154341 2.944059 2.827694 2.820843 3.292118 1.118423 4.250438 4.008242 2.520381 3.876003 2.815194 2.924224 3.875721 3.960363 2.523831 1.796795 0.000000 5.550101 2.121292 3.869171 4.064120 2.764555 3.431953 4.215785 1.104440 4.828625 5.148709 4.032771 3.533606 2.425917 3.665681 4.210803 4.510313 3.636054 1.782185 1.797951 0.000000 0.990468 5.449869 3.293216 3.887733 4.599973 5.327355 2.033245 5.599100 3.514665 4.083133 3.600957 5.301376 4.631934 5.973909 5.945012 2.399037 2.423849 6.473729 4.819460 6.038696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H13NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.873643"
                                 y3="0.104178"
                                 z3="-0.413456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.747356"
                                 y3="-0.163465"
                                 z3="0.294512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.694116"
                                 y3="0.161276"
                                 z3="0.636866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.129166"
                                 y3="1.264907"
                                 z3="-0.310311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.588516"
                                 y3="-0.632657"
                                 z3="1.111985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.401681"
                                 y3="1.256453"
                                 z3="-0.014692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.727137"
                                 y3="-0.745302"
                                 z3="-0.039275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.996222"
                                 y3="-0.98465"
                                 z3="-0.914984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.188715"
                                 y3="0.628214"
                                 z3="1.509157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.596264"
                                 y3="2.247646"
                                 z3="-0.133275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.323895"
                                 y3="0.994675"
                                 z3="-1.364726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.788207"
                                 y3="-0.408912"
                                 z3="2.176648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.474888"
                                 y3="-1.728383"
                                 z3="1.016226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.019295"
                                 y3="1.635852"
                                 z3="-0.846822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.619261"
                                 y3="1.872552"
                                 z3="0.879914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.049582"
                                 y3="-1.5463"
                                 z3="0.661952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.281226"
                                 y3="-1.223728"
                                 z3="-0.940508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.865212"
                                 y3="-0.57192"
                                 z3="-1.457616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.139226"
                                 y3="-1.040133"
                                 z3="-1.631468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.252302"
                                 y3="-2.014727"
                                 z3="-0.609775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.57706"
                                 y3="-0.454161"
                                 z3="-0.831173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,5,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5805855 1.3002906 1.1952756</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= 2775 NPrTT= 13737 LenC2= 2725 LenP2D= 10042.</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= 106 RedAO= T EigKep= 2.23D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21.</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">-365.715851448606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.754283840022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038432391416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.882734128962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128450288940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.886106118205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003371989242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889078437477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002972319273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889107194721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028757243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889112265356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005070635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889269955892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157690536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889270138862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889270194776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889270249011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889270249582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889270249658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889270249661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-365.889270249664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-365.889270250</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.640363033734e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.666856665077e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.299528999556e+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=17102259.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53752 IEndB=       53752 NGot=   939524096 MDV=   923387389</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387389 LenY=   923375712</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=   5671 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523776 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=17103252.</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= 5671 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 6.80D+01 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 7.65D+00 6.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 2.49D-02 3.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 5.06D-06 2.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 1.15D-10 1.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 4.55D-15 8.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.15D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 280 with 66 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 72.93 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">81.403 0.941 71.586 -0.297 0.123 65.791</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">117.349 -0.548 113.398 0.464 0.790 107.530</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">PT497.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T00:55:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-18.75495 -13.97958 -9.94125 -9.91109 -9.90742 -9.90568 -9.89612 -9.88167 -0.91950 -0.83656 -0.70631 -0.65381 -0.62261 -0.57994 -0.51114 -0.49825 -0.45431 -0.42644 -0.41891 -0.39527 -0.38712 -0.35619 -0.34979 -0.34007 -0.30944 -0.30276 -0.29609 -0.28926 -0.27679 -0.26471 -0.21457 -0.15452</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="74">0.03725 0.07429 0.08844 0.10518 0.11150 0.11889 0.12551 0.12907 0.14232 0.14506 0.15801 0.17377 0.17691 0.18793 0.18956 0.19851 0.20949 0.23162 0.23765 0.24022 0.27713 0.29338 0.29990 0.31434 0.32866 0.33913 0.35799 0.36678 0.37457 0.38471 0.39958 0.41680 0.42967 0.43871 0.45842 0.46546 0.49861 0.52041 0.55327 0.63891 0.67587 0.74904 0.76090 0.81093 0.82244 0.87142 0.88064 0.91177 0.95514 0.96508 1.00081 1.02122 1.04664 1.05668 1.08046 1.09954 1.12298 1.15628 1.17363 1.19173 1.20637 1.29881 1.30607 1.49267 1.51983 1.66739 22.46690 22.53913 22.59758 22.61590 22.65056 22.69086 31.53591 41.48522</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">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="21">-0.452641 -0.038394 -0.042393 -0.484689 -0.479893 -0.427491 -0.395265 -0.629949 0.240240 0.233193 0.226193 0.235166 0.203512 0.223363 0.215796 0.198694 0.189925 0.227042 0.188376 0.228915 0.340297</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.112344 -0.038394 0.197847 -0.025302 -0.041215 0.011668 -0.006645 0.014385</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"
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                               dictRef="g:1716.lowfreq"
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               </property>
               <property>
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                         units="nonsi:debye">0.27098 0.5381194 -0.5542786</array>
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                        z3="-1.019983"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.406008"
                        y3="0.51589"
                        z3="-1.329682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,6,5,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
