<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071113</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.2225"
                        y3="1.4146"
                        z3="-1.3588"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.2745"
                        y3="2.5536"
                        z3="0.5705"/>
                  <atom elementType="C" id="a3" x3="0.0217" y3="0.1465" z3="0.7093"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.0121"
                        y3="-0.9060"
                        z3="0.1787"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4093"
                        y3="-0.4175"
                        z3="0.8418"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.4599"
                        y3="-0.4025"
                        z3="0.1988"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0481"
                        y3="-0.8562"
                        z3="-0.4802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0117"
                        y3="1.4127"
                        z3="-0.1484"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.4287"
                        y3="-1.4818"
                        z3="-0.2588"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4248"
                        y3="-1.4635"
                        z3="-0.2528"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.3528"
                        y3="0.4285"
                        z3="1.7186"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.7611"
                        y3="-1.1888"
                        z3="-0.8502"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9367"
                        y3="-1.8135"
                        z3="0.7904"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.0515"
                        y3="0.3421"
                        z3="1.3063"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3876"
                        y3="-1.2697"
                        z3="1.5331"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.5757"
                        y3="0.4714"
                        z3="-0.4510"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.7289"
                        y3="-0.0894"
                        z3="1.2144"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4245"
                        y3="-1.6030"
                        z3="-0.9815"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.1470"
                        y3="-0.0020"
                        z3="-1.1585"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2076"
                        y3="-1.7984"
                        z3="-1.2831"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.4558"
                        y3="-1.1044"
                        z3="-0.2341"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3742"
                        y3="-2.3602"
                        z3="0.3922"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0988"
                        y3="-0.7412"
                        z3="0.2187"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8668"
                        y3="-1.7680"
                        z3="-1.2067"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3629"
                        y3="-2.3473"
                        z3="0.3902"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.4586"
                        y3="2.5372"
                        z3="1.5684"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3151"
                        y3="3.4594"
                        z3="0.1152"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/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-30583.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=000071113.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000071113</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 8 26 27 4 5 8 11 6 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2286 1.3785 1.0149 1.0146 1.5395 1.5438 1.5294 1.099 1.533 1.0962 1.097 1.5324 1.0978 1.0975 1.5208 1.0951 1.0963 1.5218 1.0945 1.0952 1.0947 1.0945 1.0947 1.0947 1.0945 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 26 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 9 9 16 5 5 5 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">26 27 27 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">122.4836 120.874 116.6417 112.0935 112.1432 107.3449 110.1531 107.1079 107.732 112.241 110.6442 109.2173 108.2579 109.2268 107.1112 114.6418 109.0121 108.6261 108.6178 109.2285 106.3984 111.3825 110.7428 109.7362 108.6884 108.9731 107.2072 111.2512 110.6689 110.405 108.1551 108.79 107.4549 123.2367 123.5494 113.2093 110.9859 110.2607 111.0273 108.082 108.3201 108.0579 110.9806 110.2499 111.0267 108.0777 108.3324 108.0673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">26 26 27 27 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">1 3 1 3 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 2 1 2 1 2 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">179.1902 -0.0565 -0.4944 -179.7411 -173.3764 65.5748 -52.09 62.1082 -58.9406 -176.6054 -56.0286 -177.0775 65.2577 -63.0497 174.9742 59.4279 62.5627 -59.4134 -174.9597 179.4609 57.4848 -58.0615 31.6451 -149.1109 -93.9391 85.3049 149.552 -31.204 176.9713 -61.948 56.2128 -60.6168 60.4639 178.6246 55.6904 176.7711 -65.0682 177.0942 56.8268 -62.0147 -60.7154 179.0172 60.1757 54.9432 -65.3242 175.8343 60.4639 -179.804 -60.0752 -61.8099 57.9222 177.6509 -178.3311 -58.5989 61.1298 60.1145 179.8308 -60.4362 -178.144 -58.4276 61.3053 -61.7201 57.9962 177.7292</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 21997 LenC2= 4287 LenP2D= 14781.</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= 134 RedAO= T EigKep= 2.44D-03 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 11 out of a maximum of 148</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="75">0.00073 0.00198 0.00259 0.00328 0.00340 0.00449 0.00490 0.01912 0.02001 0.03256 0.03499 0.03591 0.03619 0.03730 0.03995 0.04621 0.04758 0.04846 0.04868 0.04933 0.05538 0.05546 0.05572 0.05623 0.05830 0.08200 0.08314 0.08362 0.08813 0.12117 0.12202 0.12259 0.12531 0.14513 0.15976 0.15999 0.16001 0.16004 0.16007 0.16066 0.16339 0.16877 0.18052 0.21465 0.21929 0.22300 0.22749 0.24038 0.24876 0.28515 0.29024 0.29220 0.29417 0.30176 0.30421 0.33424 0.33866 0.33946 0.33967 0.34088 0.34120 0.34158 0.34253 0.34271 0.34275 0.34282 0.34293 0.34294 0.34392 0.34690 0.36541 0.45212 0.45392 0.50340 0.77326</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.73581091D-09.</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">0.00134964 0.00000154 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000098 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.39587 2.62473 1.92428 1.92773 2.92432 2.95693 2.91382 2.10127 2.92024 2.09005 2.09683 2.92286 2.09776 2.09710 2.91734 2.09390 2.09803 2.91770 2.09171 2.08998 2.09007 2.08918 2.09148 2.09166 2.08891 2.09205 2.13027 2.07090 2.08194 1.96883 1.93129 1.89105 1.91460 1.86735 1.88779 1.97889 1.89599 1.89928 1.90147 1.91103 1.87432 2.01298 1.90483 1.88093 1.89867 1.90200 1.85836 1.96337 1.90419 1.91093 1.90767 1.91191 1.86305 1.95136 1.91244 1.91344 1.90926 1.92058 1.85422 2.11471 2.15598 2.01201 1.93288 1.94628 1.93897 1.88160 1.87938 1.88209 1.93870 1.94216 1.94199 1.87958 1.87790 1.88061 -3.11016 0.06413 0.01831 -3.09057 -2.89241 1.27421 -0.76128 1.23848 -0.87809 -2.91358 -0.82841 -2.94498 1.30272 -1.00777 3.13247 1.12109 1.15377 -0.98919 -3.00057 -3.08558 1.05465 -0.95673 0.65619 -2.51898 -1.52714 1.58088 2.72506 -0.45010 3.13655 -1.02664 1.00643 -1.03315 1.08684 3.11991 1.01198 3.13196 -1.11815 -3.08543 1.07798 -0.95060 -0.93920 -3.05898 1.19562 1.08026 -1.03951 -3.06810 1.04687 -3.14096 -1.04085 -1.07113 1.02423 3.12433 -3.10674 -1.01139 1.08872 1.06206 -3.12715 -1.02966 -3.09951 -1.00554 1.09195 -1.06867 1.02530 3.12279</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00006 0.00000 0.00002 -0.00001 0.00008 0.00000 -0.00008 0.00005 0.00003 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00006 -0.00001 0.00001 -0.00008 0.00007 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00009 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00007 -0.00004 -0.00002 0.00001 0.00096 0.00094 0.00096 0.00087 0.00086 0.00088 0.00098 0.00096 0.00098 0.00241 0.00239 0.00247 0.00245 0.00243 0.00241 0.00019 0.00020 0.00018 0.00011 0.00012 0.00010 0.00012 0.00013 0.00011 0.00023 0.00026 0.00028 0.00022 0.00025 0.00027 0.00022 0.00025 0.00027 -0.00003 -0.00002 -0.00002 -0.00008 -0.00007 -0.00007 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00010 -0.00010 -0.00009 -0.00007 -0.00007 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00004 -0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00006 -0.00008 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00000 -0.00006 -0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00009 -0.00006 -0.00004 0.00003 -0.00006 -0.00010 0.00001 -0.00008 -0.00012 0.00005 -0.00004 -0.00008 -0.00013 -0.00011 -0.00008 -0.00011 -0.00009 -0.00006 -0.00014 -0.00011 -0.00008 0.00034 0.00032 0.00030 0.00028 0.00030 0.00028 0.00006 0.00007 0.00007 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 -0.00013 -0.00010 -0.00012 -0.00015 -0.00013 -0.00015 -0.00017 -0.00014 -0.00017 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00013 -0.00009 -0.00010 -0.00010 -0.00046 -0.00047 -0.00045 -0.00042 -0.00043 -0.00042 -0.00047 -0.00048 -0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00001 -0.00004 0.00000 0.00000 0.00009 -0.00004 -0.00009 -0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00000 -0.00006 -0.00002 0.00002 0.00000 0.00006 -0.00002 -0.00004 0.00002 0.00009 -0.00007 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00006 0.00002 -0.00003 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00003 -0.00008 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00006 -0.00006 0.00003 -0.00004 -0.00004 0.00001 -0.00007 -0.00007 0.00082 0.00083 0.00088 0.00076 0.00077 0.00082 0.00084 0.00084 0.00090 0.00275 0.00271 0.00277 0.00273 0.00273 0.00269 0.00025 0.00027 0.00025 0.00026 0.00028 0.00026 0.00028 0.00030 0.00028 0.00010 0.00016 0.00016 0.00006 0.00012 0.00012 0.00005 0.00011 0.00011 -0.00014 -0.00014 -0.00014 -0.00021 -0.00020 -0.00020 -0.00012 -0.00012 -0.00011 -0.00050 -0.00051 -0.00049 -0.00052 -0.00053 -0.00051 -0.00053 -0.00054 -0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.39585 2.62469 1.92428 1.92774 2.92441 2.95690 2.91373 2.10126 2.92023 2.09005 2.09677 2.92287 2.09775 2.09708 2.91735 2.09390 2.09801 2.91770 2.09169 2.08995 2.09005 2.08917 2.09146 2.09165 2.08889 2.09203 2.13031 2.07091 2.08189 1.96883 1.93123 1.89103 1.91462 1.86735 1.88785 1.97888 1.89595 1.89931 1.90156 1.91096 1.87433 2.01303 1.90477 1.88093 1.89867 1.90202 1.85834 1.96339 1.90424 1.91095 1.90764 1.91189 1.86299 1.95136 1.91246 1.91345 1.90920 1.92063 1.85422 2.11474 2.15590 2.01205 1.93287 1.94630 1.93899 1.88160 1.87937 1.88207 1.93869 1.94218 1.94201 1.87957 1.87789 1.88060 -3.11020 0.06414 0.01827 -3.09058 -2.89240 1.27415 -0.76134 1.23851 -0.87813 -2.91362 -0.82840 -2.94504 1.30265 -1.00694 3.13329 1.12197 1.15453 -0.98842 -2.99975 -3.08474 1.05550 -0.95583 0.65894 -2.51626 -1.52436 1.58362 2.72779 -0.44741 3.13681 -1.02637 1.00668 -1.03289 1.08712 3.12016 1.01226 3.13226 -1.11787 -3.08532 1.07814 -0.95044 -0.93914 -3.05886 1.19575 1.08031 -1.03940 -3.06799 1.04673 -3.14109 -1.04099 -1.07134 1.02402 3.12413 -3.10686 -1.01150 1.08860 1.06156 -3.12766 -1.03016 -3.10003 -1.00607 1.09144 -1.06920 1.02475 3.12226</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">0.000020 0.000004 0.009328 0.001350</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.146520e-08</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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 8 26 27 4 5 8 11 6 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2678 1.3889 1.0183 1.0201 1.5475 1.5647 1.5419 1.1119 1.5453 1.106 1.1096 1.5467 1.1101 1.1097 1.5438 1.108 1.1102 1.544 1.1069 1.106 1.106 1.1055 1.1068 1.1069 1.1054 1.1071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 26 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 9 9 16 5 5 5 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">26 27 27 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">122.0554 118.654 119.2864 112.8056 110.6548 108.349 109.6983 106.9915 108.1623 113.3822 108.632 108.821 108.9465 109.494 107.3906 115.335 109.1385 107.7691 108.7859 108.9768 106.4764 112.493 109.1019 109.4882 109.3014 109.5443 106.7449 111.8045 109.5749 109.6322 109.3925 110.0413 106.2391 121.1637 123.5283 115.2795 110.7459 111.5137 111.0949 107.8078 107.6803 107.8356 111.0792 111.2775 111.2681 107.6922 107.5957 107.7509</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">26 26 27 27 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">1 3 1 3 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 2 1 2 1 2 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-178.1992 3.6746 1.0493 -177.0769 -165.723 73.0067 -43.6182 70.9597 -50.3106 -166.9356 -47.4644 -168.7347 74.6403 -57.7407 179.477 64.2335 66.106 -56.6762 -171.9197 -176.7907 60.4271 -54.8164 37.5968 -144.3267 -87.4986 90.5779 156.1344 -25.7891 179.7113 -58.8223 57.6641 -59.1952 62.2712 178.7576 57.9819 179.4483 -64.0653 -176.7819 61.7638 -54.4654 -53.8122 -175.2665 68.5042 61.8946 -59.5597 -175.7889 59.9814 -179.9636 -59.6365 -61.3713 58.6838 179.0109 -178.0032 -57.9481 62.3789 60.8518 -179.1727 -58.9954 -177.5886 -57.613 62.5642 -61.2303 58.7453</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.2225"
                                 y3="1.4146"
                                 z3="-1.3588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.2745"
                                 y3="2.5536"
                                 z3="0.5705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.0217" y3="0.1465" z3="0.7093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.0121"
                                 y3="-0.9060"
                                 z3="0.1787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4093"
                                 y3="-0.4175"
                                 z3="0.8418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.4599"
                                 y3="-0.4025"
                                 z3="0.1988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.0481"
                                 y3="-0.8562"
                                 z3="-0.4802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0117"
                                 y3="1.4127"
                                 z3="-0.1484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.4287"
                                 y3="-1.4818"
                                 z3="-0.2588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.4248"
                                 y3="-1.4635"
                                 z3="-0.2528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.3528"
                                 y3="0.4285"
                                 z3="1.7186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.7611"
                                 y3="-1.1888"
                                 z3="-0.8502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.9367"
                                 y3="-1.8135"
                                 z3="0.7904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.0515"
                                 y3="0.3421"
                                 z3="1.3063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.3876"
                                 y3="-1.2697"
                                 z3="1.5331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.5757"
                                 y3="0.4714"
                                 z3="-0.4510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.7289"
                                 y3="-0.0894"
                                 z3="1.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.4245"
                                 y3="-1.6030"
                                 z3="-0.9815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.1470"
                                 y3="-0.0020"
                                 z3="-1.1585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.2076"
                                 y3="-1.7984"
                                 z3="-1.2831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.4558"
                                 y3="-1.1044"
                                 z3="-0.2341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.3742"
                                 y3="-2.3602"
                                 z3="0.3922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.0988"
                                 y3="-0.7412"
                                 z3="0.2187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8668"
                                 y3="-1.7680"
                                 z3="-1.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.3629"
                                 y3="-2.3473"
                                 z3="0.3902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.4586"
                                 y3="2.5372"
                                 z3="1.5684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.3151"
                                 y3="3.4594"
                                 z3="0.1152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.294892 0.000000 2.434222 2.429224 0.000000 2.893537 3.711830 1.539540 0.000000 3.295755 3.191992 1.543831 2.557638 0.000000 3.276268 4.043962 2.550849 1.532984 3.922293 0.000000 3.329278 3.984515 2.589284 3.130727 1.532386 4.581370 0.000000 1.228621 1.378543 1.529383 2.546402 2.519795 3.067439 3.082333 0.000000 4.458571 5.539484 3.898234 2.522480 5.074475 1.520809 5.516859 4.479532 0.000000 4.775928 5.171006 3.923786 4.492558 2.520814 5.996612 1.521784 4.482517 6.853527 0.000000 3.234156 2.495534 1.099017 2.141695 2.142310 2.727677 3.499928 2.137917 4.125593 4.662225 0.000000 2.706743 4.134781 2.182150 1.096181 2.858042 2.145831 2.852916 2.796771 2.748034 4.237229 3.062858 0.000000 3.943320 4.537282 2.164579 1.097004 2.730416 2.158946 3.382289 3.485016 2.724135 4.498161 2.495808 1.764271 0.000000 3.663890 2.930847 2.166293 3.494979 1.097804 4.704648 2.151166 2.742103 5.984041 2.752624 2.440925 3.860682 3.720498 0.000000 4.261569 4.096732 2.161110 2.779431 1.097548 4.163610 2.158847 3.461322 5.143213 2.716097 2.438706 3.209918 2.499938 1.757868 0.000000 2.692820 3.674596 2.823964 2.176832 4.282721 1.095149 4.810707 2.748037 2.139986 6.307862 3.106491 2.491666 3.073786 4.951343 4.761914 0.000000 3.894280 4.052218 2.764002 2.164928 4.167875 1.096283 5.126342 3.390679 2.144485 6.473705 2.483604 3.056712 2.522752 4.800715 4.294211 1.763951 0.000000 3.458450 4.583506 2.830380 2.787273 2.174871 4.233541 1.094481 3.442553 4.908211 2.133463 3.817896 2.228374 2.959595 3.067666 2.536861 4.537198 4.935959 0.000000 2.767924 3.609264 2.866006 3.547567 2.172105 4.819356 1.095230 2.771581 5.838467 2.142206 3.835627 3.156040 4.072953 2.490535 3.070580 4.798808 5.423347 1.765371 0.000000 4.386333 5.873735 4.231105 2.784503 5.266674 2.168783 5.399516 4.670384 1.094674 6.720298 4.703102 2.558198 3.075161 6.240582 5.415383 2.498736 3.063877 4.646019 5.649276 0.000000 5.052835 6.033580 4.702765 3.474023 6.002399 2.159556 6.513285 5.108147 1.094521 7.888800 4.795563 3.746667 3.733161 6.841794 6.107016 2.462715 2.471955 5.948541 6.757719 1.772016 0.000000 5.219993 6.122927 4.198018 2.782049 5.182480 2.169317 5.694246 5.082660 1.094695 6.888142 4.320306 3.121542 2.529595 6.129945 5.016531 3.060482 2.499792 5.048557 6.200760 1.774825 1.771763 0.000000 5.080316 5.060113 4.243491 5.113713 2.779648 6.567470 2.169575 4.655132 7.578902 1.094671 4.840934 4.996151 5.180051 2.558877 3.059014 6.816733 6.930638 3.055333 2.500524 7.533695 8.574271 7.648333 0.000000 5.184057 5.894004 4.738860 5.144516 3.472680 6.623228 2.160290 5.126365 7.362387 1.094536 5.584534 4.677609 5.202316 3.750067 3.728437 6.862347 7.223758 2.458204 2.465520 7.074878 8.405474 7.439036 1.771978 0.000000 5.483246 5.795649 4.216205 4.611150 2.782916 6.141977 2.170178 5.080907 6.877218 1.094707 4.824535 4.459607 4.351053 3.129198 2.523738 6.627191 6.548851 2.488561 3.062240 6.802404 7.941450 6.737113 1.774970 1.771890 0.000000 3.208213 1.014872 2.585380 3.993726 3.187794 4.362944 4.270648 2.105489 5.882357 5.302897 2.264408 4.606557 4.634732 2.724792 3.918772 4.189568 4.145419 4.957440 4.090747 6.353700 6.376644 6.329165 5.081403 6.152378 5.803573 0.000000 2.577382 1.014603 3.382558 4.563136 4.093357 4.756247 4.688517 2.089321 6.210585 5.834432 3.493327 4.867850 5.461353 3.761830 5.052235 4.195885 4.802932 5.297302 4.118186 6.481444 6.611488 6.896043 5.654391 6.456602 6.563724 1.727089 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4769884 0.8028274 0.6113640</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <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">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="134">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13244 0.85924 0.96968 0.83780 1.03844 1.31174 1.05942 0.36909 0.45359 0.20178 1.15914 0.83126 0.82677 0.72407 1.17602 0.98090 0.98937 0.54093 0.19860 0.19627 1.17428 0.81401 0.72341 0.60685 0.88175 0.86838 0.89468 0.03186 0.07773 0.09184 1.17427 0.81419 0.72488 0.62784 0.86538 0.87799 0.93071 0.06273 0.14604 0.19594 1.17429 0.81413 0.72594 0.62430 0.86396 0.91139 0.88976 0.06585 0.18228 0.15152 1.17424 0.81424 0.72449 0.60137 0.86149 0.89760 0.92041 0.06052 0.14443 0.17856 1.17423 0.81428 0.72516 0.59615 0.87746 0.92221 0.88324 0.07454 0.19068 0.12155 1.17454 0.81401 0.79114 0.24578 0.72744 0.88929 0.87264 0.14772 0.10144 0.04104 1.17422 0.81433 0.72634 0.67386 0.90627 0.89683 0.91994 0.19311 0.17809 0.22379 1.17422 0.81433 0.72569 0.67564 0.88634 0.91460 0.92193 0.14748 0.20999 0.22889 0.52132 0.27603 0.51556 0.25457 0.51841 0.29249 0.51968 0.28106 0.51794 0.27752 0.51801 0.24227 0.52025 0.29600 0.52044 0.26166 0.51814 0.24873 0.51509 0.26676 0.51622 0.26644 0.51611 0.27861 0.51594 0.27693 0.51560 0.26309 0.51587 0.27653 0.49662 0.19096 0.49239 0.18428</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8686 0.8440 3.5214</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7238</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.9334 -56.2293 -65.3032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0327 0.2721 6.1834</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7781 5.9260 -3.1479 -2.0327 0.2721 6.1834</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.3647 52.2898 6.8619 -7.1509 9.7620 -3.4278 -2.4710 3.7012 10.7650 -2.0351</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1734.0938 -646.5688 -263.7938 4.0411 5.7610 -15.3496 4.9243 3.3166 13.4315 -432.4826 -324.8491 -166.3492 -3.5141 -2.6128 -4.1564</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="0.050137"
                                 y3="1.427006"
                                 z3="-1.41794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.223006"
                                 y3="2.614754"
                                 z3="0.550253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.013032"
                                 y3="0.154063"
                                 z3="0.708744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.024946"
                                 y3="-0.860508"
                                 z3="0.124463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.427402"
                                 y3="-0.440086"
                                 z3="0.852104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.497938"
                                 y3="-0.426583"
                                 z3="0.297757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.057085"
                                 y3="-0.972312"
                                 z3="-0.456541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.03519"
                                 y3="1.43181"
                                 z3="-0.152984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.489459"
                                 y3="-1.456109"
                                 z3="-0.285559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.503864"
                                 y3="-1.465109"
                                 z3="-0.237799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.350898"
                                 y3="0.437039"
                                 z3="1.729621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.813158"
                                 y3="-0.990014"
                                 z3="-0.953324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.86868"
                                 y3="-1.844095"
                                 z3="0.61368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.098305"
                                 y3="0.33202"
                                 z3="1.283425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.381077"
                                 y3="-1.265756"
                                 z3="1.592134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.649089"
                                 y3="0.551026"
                                 z3="-0.201441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.714193"
                                 y3="-0.272128"
                                 z3="1.375711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.441974"
                                 y3="-1.802717"
                                 z3="-0.853104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.039304"
                                 y3="-0.178988"
                                 z3="-1.226925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.314509"
                                 y3="-1.598605"
                                 z3="-1.368313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.537451"
                                 y3="-1.130189"
                                 z3="-0.152418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.375812"
                                 y3="-2.441282"
                                 z3="0.205811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.154612"
                                 y3="-0.643703"
                                 z3="0.118509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.940146"
                                 y3="-1.856966"
                                 z3="-1.174826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.542727"
                                 y3="-2.274199"
                                 z3="0.516821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.266519"
                                 y3="2.637762"
                                 z3="1.567349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.308191"
                                 y3="3.486469"
                                 z3="0.027291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.314981 0.000000 2.478820 2.477062 0.000000 2.926085 3.717005 1.547484 0.000000 3.289719 3.297535 1.564741 2.592339 0.000000 3.517262 4.088645 2.584728 1.545324 3.964312 0.000000 3.334876 4.152653 2.629067 3.138308 1.546712 4.649195 0.000000 1.267839 1.388947 1.541927 2.540784 2.540168 3.173882 3.155948 0.000000 4.628561 5.572513 3.958136 2.568402 5.148019 1.543792 5.570228 4.558596 0.000000 4.731594 5.294369 3.985752 4.583328 2.559347 6.114489 1.543978 4.520070 6.993492 0.000000 3.313251 2.542188 1.111944 2.171290 2.168348 2.721371 3.544567 2.163986 4.182765 4.727377 0.000000 2.576830 4.040883 2.170619 1.106007 2.929522 2.172819 2.912971 2.688023 2.797453 4.401633 3.073819 0.000000 3.936698 4.590984 2.175731 1.109593 2.701865 2.182574 3.235039 3.483720 2.797794 4.470770 2.591716 1.785508 0.000000 3.621073 3.043873 2.195375 3.538363 1.110089 4.761562 2.174964 2.743949 6.073074 2.742151 2.491730 3.902236 3.739925 0.000000 4.284843 4.181508 2.177108 2.847320 1.109739 4.174491 2.177192 3.483348 5.223417 2.809736 2.432725 3.371951 2.520566 1.778372 0.000000 3.000293 3.615653 2.816880 2.176346 4.325510 1.108046 4.953151 2.825505 2.177588 6.474948 3.003943 2.512125 3.093684 4.979010 4.770728 0.000000 4.217670 4.200311 2.814739 2.182973 4.177940 1.110229 5.158730 3.577628 2.182353 6.533824 2.492656 3.090906 2.541198 4.851150 4.219641 1.780234 0.000000 3.602298 4.792635 2.895755 2.815864 2.182822 4.329103 1.106886 3.596022 4.976071 2.178066 3.860229 2.399198 2.737205 3.090733 2.504241 4.764616 4.958230 0.000000 2.642246 3.776545 2.840743 3.417652 2.182879 4.792965 1.105971 2.786484 5.751907 2.185730 3.851457 2.978113 3.823189 2.562513 3.092155 4.854437 5.420159 1.770040 0.000000 4.451169 5.826431 4.276185 2.831125 5.362661 2.194587 5.484303 4.677704 1.106015 6.912748 4.745949 2.607557 3.157632 6.329106 5.560895 2.534815 3.106379 4.788656 5.540633 0.000000 5.317591 6.097565 4.781346 3.533707 6.088085 2.203936 6.603432 5.241458 1.105548 8.048740 4.850309 3.812015 3.815292 6.944996 6.171776 2.528794 2.528975 6.057787 6.731497 1.787009 0.000000 5.353535 6.215596 4.277505 2.834085 5.243409 2.199574 5.666829 5.173442 1.106764 6.962733 4.444866 3.164960 2.609349 6.230443 5.092322 3.106105 2.551790 4.973945 6.041042 1.786541 1.787931 0.000000 4.932385 5.124595 4.284164 5.184097 2.831484 6.658505 2.199611 4.620725 7.697734 1.106859 4.905437 5.093869 5.188410 2.556847 3.201721 6.915207 6.992790 3.105761 2.549644 7.675301 8.709881 7.742493 0.000000 5.173581 6.065420 4.818681 5.228118 3.525604 6.757471 2.201015 5.206620 7.493365 1.105403 5.666686 4.836793 5.130666 3.771875 3.815027 7.082649 7.300492 2.519387 2.536046 7.261832 8.569900 7.467987 1.786258 0.000000 5.509165 5.909614 4.310071 4.797510 2.819750 6.320705 2.202153 5.146451 7.124938 1.107063 4.897144 4.773279 4.433383 3.076755 2.616483 6.843711 6.625333 2.551892 3.113012 7.143657 8.188157 6.927541 1.786498 1.787092 0.000000 3.236997 1.018286 2.642748 3.998461 3.366359 4.317904 4.509423 2.113618 5.856656 5.529242 2.291445 4.547555 4.720721 2.958463 4.059595 3.997981 4.169992 5.192124 4.345666 6.276040 6.342963 6.396643 5.290031 6.420097 5.997043 0.000000 2.541353 1.020113 3.416503 4.547845 4.165427 4.822809 4.813881 2.080541 6.240921 5.899213 3.554061 4.717831 5.490335 3.838350 5.116977 4.173085 5.008003 5.480515 4.243275 6.397628 6.695227 6.981545 5.644608 6.571794 6.624739 1.758925 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4317306 0.7770914 0.5931077</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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 21997 LenC2= 4271 LenP2D= 14691.</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= 134 RedAO= T EigKep= 2.89D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27.</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">-444.102630672879</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.097099787176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005530885704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.326811186462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229711399286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.260064112655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066747073807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.422752846216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162688733561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446438454903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023685608686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446850596576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412141674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446948086781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097490205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446960876467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012789685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446961304717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000428250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.447147010729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185706012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.447147293986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.447147265753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.447147303810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.447147307252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.447147307355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.447147307356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-444.447147307</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.426619576745e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.163798403634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.123041179266e+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=42214735.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74080 IEndB=       74080 NGot=   402653184 MDV=   361668570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668570 LenY=   361650173</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=   9045 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">-3.41732410e-01 3.32055591e-01 1.38542498e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008254492 0.003711555 -0.051626124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003185691 0.012566126 0.006137570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001249990 -0.008138250 0.001274190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001917424 0.010204318 -0.001769797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146255 0.002187103 -0.003191760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001375987 -0.003286282 0.000102690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327976 -0.000266550 0.002282406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004499517 -0.008040336 0.041669063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005482452 -0.000369782 -0.000289723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003574021 -0.001342195 -0.001955544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002717584 0.001987863 0.007388815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002887569 -0.000108952 -0.005621750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001670343 -0.005950119 0.004929047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005714684 0.004675406 0.003558824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000786421 -0.006095834 0.004319010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002275676 0.006173467 -0.003649687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001393842 0.003535878 0.008195776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006219034 -0.002755989 -0.003730058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002691124 0.005315545 -0.004652994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001002356 -0.002740092 -0.006569385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007926816 0.000227798 -0.000848931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193211 -0.006894271 0.003603464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005718418 0.003961195 0.003626241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004852190 -0.002663888 -0.005175724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000901614 -0.006039833 0.004730130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000559450 -0.002719100 0.003182717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000259546 0.002865218 -0.005918467</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051626124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008607364</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">-444.453219846001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453329597781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109751780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453329955861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453393149088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063193228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453392070381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001078707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453393511560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001441179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453393503448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453393532368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453393532734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453393532759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453393532762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-444.453393533</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">4.420823120607e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.147910719166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.047324454383e+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=42214735.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74080 IEndB=       74080 NGot=   402653184 MDV=   361668570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668570 LenY=   361650173</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=   9045 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="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.726828 -14.020069 -9.997472 -9.910202 -9.895724 -9.884295 -9.883604 -9.881370 -9.876551 -9.875067 -0.938701 -0.823092 -0.735897 -0.696021 -0.662616 -0.601286 -0.578406 -0.530735 -0.519637 -0.505297 -0.472856 -0.435682 -0.405676 -0.392929 -0.386234 -0.371781 -0.352523 -0.342891 -0.338783 -0.329997 -0.319951 -0.309432 -0.298871 -0.289729 -0.279416 -0.276128 -0.267851 -0.266251 -0.225784 -0.194896 -0.020083 0.051594 0.093148 0.095365 0.097122 0.106934 0.118660 0.121633 0.136969 0.144614 0.149408 0.157610 0.160477 0.170128 0.180865 0.181771 0.184419 0.188734 0.200834 0.203925 0.212385 0.224438 0.228906 0.237049 0.245685 0.259306 0.269246 0.283454 0.287010 0.295275 0.303049 0.304990 0.323280 0.337062 0.350127 0.363286 0.380053 0.389946 0.401368 0.410539 0.418486 0.440468 0.462430 0.473170 0.486149 0.496832 0.500741 0.516760 0.549070 0.568239 0.577613 0.618880 0.679522 0.719683 0.752129 0.802075 0.815606 0.864118 0.877525 0.890903 0.907022 0.928025 0.965914 0.984266 1.015441 1.036192 1.039622 1.054042 1.080082 1.085436 1.099162 1.114277 1.120145 1.139251 1.168808 1.175118 1.207135 1.247353 1.259174 1.286879 1.341850 1.434718 1.493184 1.746604 22.432239 22.534331 22.563224 22.616444 22.651237 22.673461 22.682141 22.689749 31.454315 41.580340</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1185.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 21:22:42 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.233216 -0.623325 -0.164777 -0.419963 -0.403423 -0.377340 -0.379487 0.194955 -0.706782 -0.699107 0.202649 0.229864 0.189099 0.199257 0.204535 0.239719 0.183742 0.217895 0.233135 0.218152 0.217340 0.205279 0.207131 0.221307 0.207604 0.312420 0.323336</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.267217 -0.621966 -0.146394 -0.414580 -0.397802 -0.367215 -0.371000 0.204113 -0.697862 -0.697280 0.189464 0.238217 0.186802 0.195600 0.202618 0.221729 0.181340 0.213017 0.241108 0.218060 0.214577 0.205090 0.206384 0.219219 0.204549 0.310977 0.328453</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.76111468e-01 3.33080642e-01 1.43460987e+00</array>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3896 0.0653 6.3705</array>
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               <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">-444.4533935</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.547E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.614E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.9368942,4.6455918,-2.7086976,-1.033105,0.0485706,4.7363198</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1761115 0.3330806 1.4346099</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="0.05013716"
                        y3="1.4270059"
                        z3="-1.41793969">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009014 -0.000005247 0.000017631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001635 -0.000027046 -0.000007748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000019999 0.000014736 0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000131 -0.000025560 -0.000003636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007682 -0.000001499 0.000012285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006983 0.000001798 0.000006231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009373 0.000004167 -0.000002351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007992 0.000013673 -0.000014334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004351 0.000000910 0.000000738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000484 -0.000007768 -0.000005760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002528 0.000002014 -0.000002029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001148 0.000002292 0.000000952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008367 0.000019179 -0.000003554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001803 -0.000002679 -0.000006407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002167 0.000008422 -0.000004616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002086 -0.000001460 0.000004919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000407 0.000001841 -0.000003579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002675 0.000002103 0.000004954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000268 -0.000010003 -0.000002669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001527 0.000001575 0.000010053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002657 -0.000000404 0.000001696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004819 0.000006166 0.000001101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003032 -0.000006703 0.000000389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000344 0.000001113 0.000004361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000687 0.000000405 -0.000006730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004664 0.000008556 -0.000002160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001921 -0.000000581 -0.000000487</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.22300568"
                        y3="2.61475445"
                        z3="0.55025291"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.01303177"
                        y3="0.15406252"
                        z3="0.70874445"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.02494561"
                        y3="-0.86050753"
                        z3="0.12446284"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4274017"
                        y3="-0.44008618"
                        z3="0.85210418"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.49793762"
                        y3="-0.42658329"
                        z3="0.29775684"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0570846"
                        y3="-0.97231213"
                        z3="-0.45654126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.03518968"
                        y3="1.43180977"
                        z3="-0.15298399"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.48945949"
                        y3="-1.45610852"
                        z3="-0.28555855"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.50386406"
                        y3="-1.46510852"
                        z3="-0.23779889"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.35089796"
                        y3="0.43703895"
                        z3="1.72962128"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.81315804"
                        y3="-0.99001432"
                        z3="-0.95332414"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.86867983"
                        y3="-1.84409476"
                        z3="0.61368033"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.09830534"
                        y3="0.33202033"
                        z3="1.28342545"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.38107717"
                        y3="-1.26575613"
                        z3="1.59213351"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.64908851"
                        y3="0.55102612"
                        z3="-0.20144146"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.71419321"
                        y3="-0.27212833"
                        z3="1.37571132"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.44197418"
                        y3="-1.80271741"
                        z3="-0.85310371"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.03930356"
                        y3="-0.17898773"
                        z3="-1.22692529"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.31450858"
                        y3="-1.5986054"
                        z3="-1.36831283"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.53745098"
                        y3="-1.13018918"
                        z3="-0.15241784"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.37581226"
                        y3="-2.44128173"
                        z3="0.20581146"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.15461226"
                        y3="-0.64370271"
                        z3="0.11850864"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.94014625"
                        y3="-1.85696574"
                        z3="-1.17482644"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.54272715"
                        y3="-2.27419943"
                        z3="0.51682094"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.26651867"
                        y3="2.63776235"
                        z3="1.56734891"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.30819073"
                        y3="3.48646865"
                        z3="0.02729102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071113</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H17NO)]</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="0.05014"
                        y3="1.42701"
                        z3="-1.41794"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.22301"
                        y3="2.61475"
                        z3="0.55025"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.01303"
                        y3="0.15406"
                        z3="0.70874"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.02495"
                        y3="-0.86051"
                        z3="0.12446"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4274"
                        y3="-0.44009"
                        z3="0.8521"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.49794"
                        y3="-0.42658"
                        z3="0.29776"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.05708"
                        y3="-0.97231"
                        z3="-0.45654"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.03519"
                        y3="1.43181"
                        z3="-0.15298"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.48946"
                        y3="-1.45611"
                        z3="-0.28556"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.50386"
                        y3="-1.46511"
                        z3="-0.2378"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.3509"
                        y3="0.43704"
                        z3="1.72962"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.81316"
                        y3="-0.99001"
                        z3="-0.95332"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.86868"
                        y3="-1.8441"
                        z3="0.61368"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.0983"
                        y3="0.33202"
                        z3="1.28343"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.38108"
                        y3="-1.26576"
                        z3="1.59213"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.64909"
                        y3="0.55103"
                        z3="-0.20144"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.71419"
                        y3="-0.27213"
                        z3="1.37571"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.44197"
                        y3="-1.80272"
                        z3="-0.8531"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.0393"
                        y3="-0.17899"
                        z3="-1.22693"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.31451"
                        y3="-1.59861"
                        z3="-1.36831"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.53745"
                        y3="-1.13019"
                        z3="-0.15242"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.37581"
                        y3="-2.44128"
                        z3="0.20581"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.15461"
                        y3="-0.6437"
                        z3="0.11851"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.94015"
                        y3="-1.85697"
                        z3="-1.17483"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.54273"
                        y3="-2.2742"
                        z3="0.51682"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.26652"
                        y3="2.63776"
                        z3="1.56735"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.30819"
                        y3="3.48647"
                        z3="0.02729"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/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-13609.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=000071113-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000071113</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000088 0.000020 0.049030 0.011064</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.343126e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">556.6425647436</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="0.050137"
                                 y3="1.427006"
                                 z3="-1.41794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.223006"
                                 y3="2.614754"
                                 z3="0.550253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.013032"
                                 y3="0.154063"
                                 z3="0.708744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.024946"
                                 y3="-0.860508"
                                 z3="0.124463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.427402"
                                 y3="-0.440086"
                                 z3="0.852104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.497938"
                                 y3="-0.426583"
                                 z3="0.297757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.057085"
                                 y3="-0.972312"
                                 z3="-0.456541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.03519"
                                 y3="1.43181"
                                 z3="-0.152984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.489459"
                                 y3="-1.456109"
                                 z3="-0.285559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.503864"
                                 y3="-1.465109"
                                 z3="-0.237799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.350898"
                                 y3="0.437039"
                                 z3="1.729621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.813158"
                                 y3="-0.990014"
                                 z3="-0.953324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.86868"
                                 y3="-1.844095"
                                 z3="0.61368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.098305"
                                 y3="0.33202"
                                 z3="1.283425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.381077"
                                 y3="-1.265756"
                                 z3="1.592134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.649089"
                                 y3="0.551026"
                                 z3="-0.201441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.714193"
                                 y3="-0.272128"
                                 z3="1.375711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.441974"
                                 y3="-1.802717"
                                 z3="-0.853104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.039304"
                                 y3="-0.178988"
                                 z3="-1.226925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.314509"
                                 y3="-1.598605"
                                 z3="-1.368313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.537451"
                                 y3="-1.130189"
                                 z3="-0.152418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.375812"
                                 y3="-2.441282"
                                 z3="0.205811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.154612"
                                 y3="-0.643703"
                                 z3="0.118509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.940146"
                                 y3="-1.856966"
                                 z3="-1.174826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.542727"
                                 y3="-2.274199"
                                 z3="0.516821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.266519"
                                 y3="2.637762"
                                 z3="1.567349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.308191"
                                 y3="3.486469"
                                 z3="0.027291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.314981 0.000000 2.478819 2.477061 0.000000 2.926086 3.717005 1.547485 0.000000 3.289719 3.297534 1.564741 2.592340 0.000000 3.517263 4.088645 2.584728 1.545324 3.964313 0.000000 3.334876 4.152652 2.629067 3.138309 1.546712 4.649196 0.000000 1.267840 1.388947 1.541927 2.540785 2.540167 3.173882 3.155948 0.000000 4.628561 5.572513 3.958136 2.568401 5.148019 1.543792 5.570228 4.558597 0.000000 4.731594 5.294368 3.985752 4.583328 2.559347 6.114490 1.543977 4.520070 6.993492 0.000000 3.313251 2.542188 1.111944 2.171290 2.168349 2.721371 3.544567 2.163986 4.182765 4.727378 0.000000 2.576830 4.040883 2.170618 1.106007 2.929522 2.172819 2.912971 2.688023 2.797453 4.401633 3.073818 0.000000 3.936698 4.590984 2.175731 1.109593 2.701866 2.182574 3.235039 3.483720 2.797793 4.470770 2.591717 1.785508 0.000000 3.621073 3.043873 2.195375 3.538363 1.110088 4.761562 2.174963 2.743948 6.073074 2.742151 2.491729 3.902235 3.739924 0.000000 4.284844 4.181507 2.177109 2.847320 1.109739 4.174492 2.177192 3.483348 5.223417 2.809737 2.432725 3.371952 2.520566 1.778372 0.000000 3.000294 3.615653 2.816880 2.176346 4.325510 1.108045 4.953151 2.825506 2.177588 6.474948 3.003943 2.512126 3.093684 4.979010 4.770728 0.000000 4.217670 4.200310 2.814739 2.182972 4.177940 1.110229 5.158730 3.577628 2.182353 6.533824 2.492656 3.090906 2.541198 4.851149 4.219641 1.780233 0.000000 3.602297 4.792634 2.895755 2.815864 2.182822 4.329103 1.106886 3.596022 4.976070 2.178066 3.860229 2.399198 2.737205 3.090733 2.504241 4.764616 4.958230 0.000000 2.642247 3.776545 2.840743 3.417652 2.182878 4.792966 1.105970 2.786484 5.751906 2.185730 3.851457 2.978114 3.823190 2.562512 3.092155 4.854438 5.420159 1.770040 0.000000 4.451169 5.826431 4.276185 2.831125 5.362661 2.194587 5.484304 4.677705 1.106015 6.912749 4.745949 2.607557 3.157632 6.329106 5.560896 2.534815 3.106379 4.788657 5.540633 0.000000 5.317591 6.097565 4.781346 3.533707 6.088085 2.203936 6.603433 5.241458 1.105549 8.048740 4.850309 3.812015 3.815291 6.944995 6.171776 2.528794 2.528975 6.057787 6.731497 1.787009 0.000000 5.353535 6.215596 4.277505 2.834084 5.243410 2.199575 5.666829 5.173443 1.106764 6.962733 4.444866 3.164959 2.609349 6.230442 5.092322 3.106105 2.551791 4.973945 6.041042 1.786541 1.787931 0.000000 4.932385 5.124595 4.284164 5.184097 2.831483 6.658505 2.199610 4.620725 7.697733 1.106859 4.905436 5.093868 5.188410 2.556846 3.201721 6.915207 6.992790 3.105761 2.549643 7.675301 8.709881 7.742493 0.000000 5.173580 6.065419 4.818681 5.228118 3.525603 6.757472 2.201014 5.206620 7.493365 1.105402 5.666686 4.836793 5.130665 3.771874 3.815027 7.082649 7.300492 2.519387 2.536045 7.261832 8.569899 7.467987 1.786258 0.000000 5.509164 5.909613 4.310071 4.797510 2.819749 6.320705 2.202152 5.146451 7.124937 1.107063 4.897143 4.773279 4.433383 3.076754 2.616484 6.843711 6.625332 2.551892 3.113011 7.143658 8.188157 6.927541 1.786497 1.787091 0.000000 3.236997 1.018286 2.642747 3.998462 3.366359 4.317904 4.509423 2.113618 5.856656 5.529242 2.291444 4.547555 4.720721 2.958462 4.059594 3.997981 4.169991 5.192123 4.345666 6.276040 6.342963 6.396644 5.290030 6.420096 5.997042 0.000000 2.541354 1.020114 3.416503 4.547846 4.165427 4.822809 4.813881 2.080541 6.240921 5.899214 3.554061 4.717831 5.490336 3.838350 5.116978 4.173086 5.008003 5.480515 4.243275 6.397628 6.695228 6.981546 5.644608 6.571794 6.624738 1.758925 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17NO</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="-0.07149"
                                 y3="1.416775"
                                 z3="1.478479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.190786"
                                 y3="2.674857"
                                 z3="-0.447027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.037341"
                                 y3="0.220552"
                                 z3="-0.692334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.043744"
                                 y3="-0.817785"
                                 z3="-0.141226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.404623"
                                 y3="-0.362986"
                                 z3="-0.861563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.518807"
                                 y3="-0.383202"
                                 z3="-0.294051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.040636"
                                 y3="-0.939258"
                                 z3="0.425183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.00946"
                                 y3="1.466948"
                                 z3="0.214222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.504769"
                                 y3="-1.436376"
                                 z3="0.255491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.488337"
                                 y3="-1.4188"
                                 z3="0.184212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.379694"
                                 y3="0.538517"
                                 z3="-1.701349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.8278"
                                 y3="-0.984855"
                                 z3="0.930551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.885787"
                                 y3="-1.782755"
                                 z3="-0.665705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.071379"
                                 y3="0.426378"
                                 z3="-1.267317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.358584"
                                 y3="-1.161925"
                                 z3="-1.630392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.671594"
                                 y3="0.575457"
                                 z3="0.240172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.739305"
                                 y3="-0.191208"
                                 z3="-1.365091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.429752"
                                 y3="-1.785447"
                                 z3="0.793939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.022785"
                                 y3="-0.173954"
                                 z3="1.223407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.3256"
                                 y3="-1.616736"
                                 z3="1.331891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.554327"
                                 y3="-1.109648"
                                 z3="0.137532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.389432"
                                 y3="-2.403007"
                                 z3="-0.271054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.135028"
                                 y3="-0.582912"
                                 z3="-0.144753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.92919"
                                 y3="-1.84224"
                                 z3="1.105223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.527379"
                                 y3="-2.200347"
                                 z3="-0.59889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.230715"
                                 y3="2.734243"
                                 z3="-1.462796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.274778"
                                 y3="3.527683"
                                 z3="0.106385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4317305 0.7770913 0.5931077</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 21997 LenC2= 4271 LenP2D= 14691.</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= 134 RedAO= T EigKep= 2.89D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27.</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">-444.123100932572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.073233689545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049867243027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.317502885047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244269195501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.201753483653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.115749401394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.424964643585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223211159932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452395147932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027430504347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453128601846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000733453914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453324475869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195874023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453341468180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016992312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453342068621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000600441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453396804463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054735842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453396981832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453396957805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453396990022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453396993934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453396993995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453396994001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.453396993993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-444.453396994</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.420822887693e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.147910697325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.047324468183e+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=42215231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74576 IEndB=       74576 NGot=  4160749568 MDV=  4119764458</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4119764458 LenY=  4119746061</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=   9045 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 4160749160 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=42148509.</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= 9045 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 4.48D-15 1.19D-09 XBig12= 1.05D+02 4.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 4.48D-15 1.19D-09 XBig12= 2.86D+01 1.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 6.90D-02 3.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 1.24D-05 3.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 3.40D-10 1.81D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 1.05D-14 7.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 358 with 84 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 95.91 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">101.773 0.440 97.827 -1.382 -3.476 88.144</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">131.385 2.230 152.249 -4.401 -9.971 170.682</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">PT626.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 21:24:13 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.72683 -14.02007 -9.99747 -9.91020 -9.89573 -9.88430 -9.88360 -9.88137 -9.87655 -9.87507 -0.93870 -0.82309 -0.73590 -0.69602 -0.66262 -0.60129 -0.57841 -0.53073 -0.51964 -0.50530 -0.47286 -0.43568 -0.40568 -0.39293 -0.38623 -0.37178 -0.35252 -0.34289 -0.33878 -0.33000 -0.31995 -0.30943 -0.29887 -0.28973 -0.27942 -0.27613 -0.26785 -0.26625 -0.22578 -0.19490</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.02008 0.05159 0.09315 0.09536 0.09712 0.10693 0.11866 0.12163 0.13697 0.14461 0.14941 0.15761 0.16048 0.17013 0.18087 0.18177 0.18442 0.18873 0.20083 0.20393 0.21238 0.22444 0.22891 0.23705 0.24568 0.25931 0.26925 0.28346 0.28701 0.29527 0.30305 0.30499 0.32328 0.33706 0.35013 0.36329 0.38005 0.38994 0.40137 0.41054 0.41849 0.44047 0.46243 0.47317 0.48615 0.49683 0.50074 0.51676 0.54907 0.56824 0.57761 0.61888 0.67953 0.71968 0.75213 0.80207 0.81561 0.86412 0.87752 0.89090 0.90702 0.92802 0.96591 0.98427 1.01544 1.03619 1.03962 1.05404 1.08008 1.08544 1.09916 1.11428 1.12014 1.13925 1.16881 1.17512 1.20713 1.24735 1.25917 1.28688 1.34185 1.43472 1.49318 1.74660 22.43224 22.53433 22.56322 22.61644 22.65124 22.67346 22.68214 22.68975 31.45431 41.58034</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.267213 -0.621959 -0.146425 -0.414521 -0.397888 -0.367239 -0.370951 0.204121 -0.697848 -0.697295 0.189470 0.238204 0.186801 0.195613 0.202642 0.221732 0.181345 0.213012 0.241104 0.218056 0.214574 0.205085 0.206382 0.219217 0.204554 0.310976 0.328450</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.267213 0.017467 0.043045 0.010483 0.000367 0.035838 0.083165 0.204121 -0.060132 -0.067143</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.70003869e-01 3.84609477e-01 -1.42239967e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.01772924e+02 4.40021701e-01 9.78270148e+01 -1.38182469e+00 -3.47645844e+00 8.81437072e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.4145 -0.0002 -0.0002 0.0004 6.6891 12.8284 32.6103 62.8148 76.4350</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">32.5062 62.7597 76.4042 78.9313 90.1085 120.9782 216.3825 222.4708 232.3875 243.0214 287.7287 297.8657 327.6567 459.0875 499.2451 504.2610 585.4486 628.4976 716.0524 736.8550 746.6530 777.3986 850.0071 858.8350 902.0283 907.1744 982.3625 1029.0826 1041.6479 1052.4249 1062.8171 1079.7375 1112.3874 1132.8488 1154.0174 1222.5690 1229.2669 1239.3420 1268.6126 1290.4259 1293.9814 1304.3506 1321.0660 1353.9042 1362.1442 1381.1225 1388.0993 1388.7673 1455.1578 1463.0482 1470.4913 1475.5238 1477.1695 1478.0262 1485.2453 1488.6505 1590.3544 1635.7119 2944.9142 2961.5627 2964.3625 2968.9002 2972.1991 2975.0405 2994.0199 3007.6655 3014.4669 3041.7288 3050.6316 3069.1331 3070.9194 3071.3552 3073.4161 3513.0164 3670.4950</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.6122 2.2332 2.1922 2.4450 2.0459 3.4103 1.5791 2.4872 1.4141 1.2499 3.0359 3.1651 2.7734 2.6653 2.1375 1.3470 1.6899 1.9937 2.1055 1.3937 1.3419 2.2148 1.7817 1.3655 1.6923 1.4085 2.3108 2.1212 1.6405 1.9763 2.1163 2.1324 1.8143 2.3392 2.2769 1.3650 1.4180 1.2918 1.7802 1.3055 1.1633 1.1298 1.3364 1.5291 1.5265 1.8928 1.2402 1.2157 1.0785 1.0827 1.0712 1.0460 1.0431 1.0443 1.0660 1.0897 1.5086 3.1093 1.0739 1.0612 1.0629 1.0394 1.0391 1.0616 1.0621 1.0991 1.0959 1.1006 1.1004 1.1002 1.1016 1.0993 1.1000 1.0445 1.1042</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0029 0.0052 0.0075 0.0090 0.0098 0.0294 0.0436 0.0725 0.0450 0.0435 0.1481 0.1655 0.1754 0.3310 0.3139 0.2018 0.3413 0.4640 0.6361 0.4458 0.4408 0.7886 0.7585 0.5934 0.8113 0.6829 1.3139 1.3235 1.0488 1.2897 1.4085 1.4647 1.3228 1.7687 1.7865 1.2021 1.2625 1.1690 1.6880 1.2808 1.1476 1.1325 1.3741 1.6514 1.6688 2.1273 1.4080 1.3814 1.3455 1.3655 1.3648 1.3417 1.3410 1.3441 1.3854 1.4228 2.2482 4.9015 5.4872 5.4840 5.5030 5.3979 5.4084 5.5361 5.6094 5.8579 5.8672 5.9998 6.0336 6.1059 6.1211 6.1099 6.1221 7.5947 8.7647</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">12.5975 0.2014 0.6613 0.7346 0.7066 2.6279 0.4292 1.5889 0.9236 0.5781 4.1528 2.2025 1.0680 2.0430 18.9732 171.0315 56.8389 32.4755 12.0708 17.2932 6.7309 2.6394 0.6276 0.8520 7.4584 1.8974 4.8080 2.3882 2.1315 1.9216 2.0748 3.3665 10.2712 1.8762 4.6525 10.0282 5.5320 2.2024 76.1403 6.9604 15.7803 1.1142 7.7186 4.4351 7.4551 44.1195 16.2537 5.8095 7.1366 3.4411 5.0188 4.1008 8.6666 13.6894 13.0137 11.4251 53.9762 248.4496 17.0916 4.5088 75.2040 61.7478 22.5603 46.3683 21.9789 25.9293 9.2344 0.7556 11.1386 61.0397 91.2300 49.2489 62.8153 26.9128 20.2309</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.31 -0.02 0.01 -0.37 0.05 -0.04 0.04 0.01 0.00 0.02 0.01 -0.02 0.04 0.00 0.04 0.03 0.04 -0.03 -0.02 -0.09 0.03 0.01 0.01 -0.01 0.00 0.05 -0.05 -0.01 -0.06 0.07 0.06 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.02 -0.02 0.06 0.01 0.11 0.06 0.04 -0.01 0.03 0.04 -0.02 0.04 0.05 -0.03 -0.03 -0.13 -0.07 -0.08 -0.15 0.08 -0.01 0.04 -0.04 0.01 0.07 -0.06 -0.01 0.05 -0.05 0.01 -0.02 0.17 -0.05 -0.13 0.06 0.05 0.01 0.00 -0.62 0.07 -0.05 -0.42 0.06 -0.05 0.01 0.08 0.02 -0.02 0.04 -0.01 0.00 0.04 0.04 0.02 0.03 0.07 0.00 0.03 0.03 0.00 -0.06 -0.04 0.04 0.09 0.03 0.00 0.06 0.02 0.03 -0.10 -0.07 -0.07 -0.20 -0.08 -0.02 0.01 0.04 -0.03 0.13 0.10 0.09 0.00 0.16 -0.01 0.01 -0.04 -0.04 -0.01 0.07 -0.09 -0.05 -0.09 0.06 -0.12 -0.06 -0.06 0.24 0.21 0.26 0.19 -0.07 -0.03 -0.06 -0.05 0.02 -0.17 -0.15 0.13 -0.11 -0.03 0.03 -0.37 -0.31 -0.02 -0.12 -0.07 -0.32 -0.34 0.05 -0.03 0.02 -0.01 -0.03 0.06 -0.03 0.07 0.08 -0.01 0.06 0.00 -0.06 -0.03 0.01 0.03 -0.02 0.02 0.07 -0.04 -0.02 0.00 -0.02 0.03 0.15 -0.04 -0.05 -0.01 0.03 0.03 -0.01 -0.01 -0.14 -0.15 -0.01 0.04 0.01 -0.05 -0.01 0.03 0.04 -0.02 0.05 -0.06 0.03 0.03 -0.03 -0.02 0.02 -0.06 0.00 -0.01 -0.05 -0.11 0.40 -0.01 0.31 0.20 -0.01 -0.11 -0.07 -0.11 -0.10 0.03 -0.01 -0.46 -0.21 -0.01 -0.11 -0.05 -0.01 0.02 -0.44 -0.04 0.10 0.10 -0.02 -0.01 -0.01 0.06 0.10 -0.05 0.03 -0.03 -0.06 0.11 0.02 -0.09 -0.08 0.06 -0.02 0.01 0.07 -0.01 0.02 0.07 -0.03 0.06 0.03 -0.04 0.03 0.09 -0.01 0.03 -0.04 0.01 -0.11 -0.14 -0.04 -0.02 0.06 -0.02 0.12 -0.08 0.11 -0.08 -0.10 0.05 0.03 0.07 -0.03 0.08 0.02 -0.05 0.08 0.04 -0.06 0.08 0.15 0.18 0.09 0.21 -0.14 0.01 -0.03 -0.02 -0.03 -0.09 0.01 -0.14 -0.21 -0.26 -0.20 -0.28 0.09 0.20 -0.01 0.10 0.10 -0.15 0.15 0.16 -0.09 0.15 -0.02 -0.04 0.32 -0.21 -0.31 0.01 0.01 0.07 -0.12 0.06 0.07 -0.01 -0.01 0.06 0.00 0.10 0.05 0.04 0.07 0.00 0.00 -0.04 0.01 0.05 -0.03 0.03 0.10 -0.05 -0.01 0.00 -0.04 -0.09 -0.13 -0.04 -0.07 -0.03 0.04 0.02 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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,4,5,3,8,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
