<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110597</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-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="-0.6107"
                        y3="-2.4773"
                        z3="0.2631"/>
                  <atom elementType="O" id="a2" x3="3.5727" y3="1.1162" z3="0.3528"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.3004"
                        y3="-0.0446"
                        z3="2.4915"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.9951"
                        y3="-1.4774"
                        z3="-0.6530"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2632"
                        y3="-0.3026"
                        z3="0.7712"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4168"
                        y3="-1.5822"
                        z3="0.2895"/>
                  <atom elementType="C" id="a7" x3="2.5454" y3="0.2207" z3="0.3262"/>
                  <atom elementType="C" id="a8" x3="1.2936" y3="0.6099" z3="0.8025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.7331"
                        y3="-1.0700"
                        z3="-0.1686"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6688"
                        y3="-1.9715"
                        z3="-0.1869"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0695"
                        y3="0.1350"
                        z3="1.2864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0724"
                        y3="0.7493"
                        z3="0.4313"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9887"
                        y3="-2.9918"
                        z3="-1.0120"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.3989"
                        y3="2.3228"
                        z3="-0.3869"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8067"
                        y3="0.9481"
                        z3="-0.9236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.3005"
                        y3="1.1394"
                        z3="0.9656"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.7687"
                        y3="1.5371"
                        z3="-1.7440"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2626"
                        y3="1.7283"
                        z3="0.1451"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.4635"
                        y3="-3.3321"
                        z3="-0.9888"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.7527"
                        y3="2.8154"
                        z3="-0.8519"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.9966"
                        y3="1.9272"
                        z3="-1.2097"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1393"
                        y3="1.6099"
                        z3="1.1980"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.8197"
                        y3="-2.9800"
                        z3="-0.5648"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.8006"
                        y3="-2.2571"
                        z3="-1.8048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4028"
                        y3="-3.8937"
                        z3="-1.2199"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.7552"
                        y3="2.1597"
                        z3="-1.2603"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9326"
                        y3="3.0734"
                        z3="0.2605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.8653"
                        y3="0.6591"
                        z3="-1.3809"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5328"
                        y3="0.9955"
                        z3="2.0175"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.1231"
                        y3="-2.4136"
                        z3="-1.0132"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.7692"
                        y3="-0.8264"
                        z3="-0.6476"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.5623"
                        y3="1.6917"
                        z3="-2.7991"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.2189"
                        y3="2.0320"
                        z3="0.5607"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.7855"
                        y3="-3.7422"
                        z3="-1.9501"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6787"
                        y3="-4.0632"
                        z3="-0.2026"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.0608"
                        y3="-2.4415"
                        z3="-0.7670"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6575"
                        y3="3.7482"
                        z3="-1.4146"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.2372"
                        y3="2.0668"
                        z3="-1.4875"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.4162"
                        y3="2.9844"
                        z3="0.0027"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.7458"
                        y3="2.3856"
                        z3="-1.8486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 19 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.18679999999983</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/C17H19NO3/c1-3-20-15-11-14(18)16(21-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,17,18,15,16,8,10,12,5,9,6,7,11,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOO1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s4s7;s6s9;s3s5;s11;s1;s2;s12;s12;s15;s16;s13;s14;s17s18;s8;s10;s13;s13;s14;s14;s15;s16;s4;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/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-6015.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=000110597.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">000110597</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">6 13 7 14 11 9 30 31 6 8 11 10 8 9 22 10 23 12 15 16 19 24 25 20 26 27 17 28 18 29 21 32 21 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.363 1.426 1.3631 1.4259 1.2401 1.4118 1.0112 1.0115 1.3759 1.3767 1.4943 1.395 1.3948 1.395 1.0864 1.3949 1.0875 1.4541 1.3949 1.3949 1.5137 1.0971 1.0954 1.5138 1.0972 1.0954 1.3948 1.0858 1.3949 1.0868 1.3948 1.0862 1.3949 1.086 1.0936 1.095 1.095 1.0935 1.095 1.095 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">6 7 9 9 30 6 6 8 1 1 5 2 2 8 5 5 7 4 4 7 6 6 9 3 3 5 11 11 15 1 1 1 19 19 24 2 2 2 20 20 26 12 12 17 12 12 18 15 15 21 16 16 21 13 13 13 34 34 35 14 14 14 37 37 38 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">13 14 30 31 31 8 11 11 5 10 10 8 9 9 7 22 22 7 10 10 9 23 23 5 12 12 15 16 16 19 24 25 24 25 25 20 26 27 26 27 27 17 28 28 18 29 29 21 32 32 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">117.0073 116.9966 120.166 119.772 120.059 122.7406 119.5131 117.7463 122.2357 119.1245 118.6398 119.1061 120.8888 120.0051 118.6212 120.8024 120.5741 120.5948 119.4079 119.9972 119.9961 120.1326 119.869 117.3023 120.2806 122.4171 120.0014 120.0075 119.9911 109.006 111.0441 108.9649 109.1873 109.8115 108.8148 109.0077 111.0186 108.9729 109.1793 109.8312 108.8193 120.0077 122.4323 117.56 120.0002 121.4578 118.542 119.9988 120.0275 119.9737 119.9987 120.0205 119.9808 110.9589 110.646 110.591 108.8384 108.8097 106.882 110.9639 110.58 110.6316 108.8436 108.8254 106.8821 120.0035 119.9985 119.9981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">13 13 6 6 6 14 14 7 7 7 30 30 31 31 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 2 2 9 9 2 2 8 8 4 4 7 7 3 3 5 5 11 11 16 16 11 11 15 15 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 12 12 28 28 12 12 29 29 15 15 32 32 16 16 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 6 13 13 13 7 7 14 14 14 9 9 9 9 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">5 10 19 24 25 8 9 20 26 27 7 10 7 10 1 10 1 10 7 22 7 22 3 12 3 12 9 23 9 23 5 22 5 22 4 10 4 10 6 23 6 23 15 16 15 16 17 28 17 28 18 29 18 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 21 32 21 32 21 33 21 33 18 40 18 40 17 40 17 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">119.9993 -59.9986 -150.6071 -30.2776 89.5642 -60.0068 119.9972 -150.5975 -30.2928 89.544 -179.7886 0.2582 -0.4235 179.6233 -179.9871 0.0108 0.007 -179.9952 -0.0112 -179.4564 179.9946 0.5495 90.0267 -89.9949 -89.979 89.9995 179.9901 -0.555 -0.0078 179.4471 -179.9873 -0.5408 0.0088 179.4552 0.0367 179.9897 -179.9592 -0.0063 179.9593 0.5029 0.0058 -179.4506 -179.9751 -0.0008 0.047 -179.9786 179.9877 0.0238 0.0134 -179.9505 -179.9806 0.0028 -0.0063 179.9771 -179.2999 -58.3802 59.8535 59.2341 -179.8462 -61.6125 -59.9963 60.9233 179.1571 -179.3558 59.7589 -58.459 59.2133 -61.672 -179.8899 -60.0297 179.085 60.8671 -0.0098 -179.9767 179.9558 -0.0111 -0.0043 179.9908 -179.9882 0.0069 -0.0008 -179.9832 179.9661 -0.0163 0.0079 179.9903 -179.9872 -0.0048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">207</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 13530 NPrTT= 69133 LenC2= 11940 LenP2D= 37751.</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= 248 RedAO= T EigKep= 2.36D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 14 out of a maximum of 207</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="114">0.00323 0.00421 0.00584 0.00939 0.01343 0.01506 0.01543 0.01715 0.01753 0.01957 0.01981 0.02034 0.02137 0.02150 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02174 0.02203 0.02218 0.02248 0.02297 0.02426 0.03428 0.04449 0.05488 0.05543 0.05657 0.05710 0.05762 0.05778 0.05806 0.05813 0.11090 0.11233 0.13480 0.13690 0.14762 0.15784 0.15887 0.15983 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16028 0.16050 0.16088 0.16178 0.21514 0.21969 0.22012 0.22038 0.22216 0.22759 0.23484 0.23911 0.24024 0.24745 0.24988 0.25076 0.25294 0.25915 0.27282 0.29543 0.30982 0.31059 0.33835 0.33996 0.34085 0.34170 0.34228 0.34237 0.34241 0.34294 0.34301 0.34404 0.34413 0.35183 0.35203 0.35263 0.35271 0.35294 0.35315 0.35500 0.36705 0.38164 0.40047 0.41858 0.42248 0.42502 0.43435 0.43884 0.44880 0.45719 0.45779 0.46309 0.46411 0.46499 0.46569 0.46979 0.47630 0.49179 0.51926 0.52733 0.55579 0.87465</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.92641447D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00085642 0.00000051</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="197">2.64944 2.78552 2.67040 2.78695 2.41635 2.61762 1.91797 1.92266 2.70164 2.69692 2.82003 2.67567 2.63632 2.71017 2.06701 2.67824 2.06739 2.84360 2.68111 2.68147 2.88555 2.09798 2.09762 2.88393 2.09605 2.09558 2.66643 2.06962 2.66515 2.06941 2.67487 2.07134 2.67539 2.07086 2.08897 2.08451 2.08472 2.08822 2.08570 2.08562 2.07161 2.07477 2.04372 2.12229 2.06593 2.09490 2.05475 2.19544 2.03070 2.03889 2.13689 2.10590 2.20156 1.98464 2.09698 2.12731 2.02922 2.12665 2.06598 2.14462 2.07253 2.10739 2.10697 2.06863 2.08533 2.07026 2.12522 2.12942 2.06944 2.08071 1.85852 1.91311 1.91054 1.94224 1.94319 1.89588 1.87089 1.90467 1.90499 1.94437 1.94555 1.89275 2.10069 2.08518 2.09721 2.10276 2.06564 2.11475 2.09632 2.09325 2.09360 2.09454 2.09411 2.09451 1.92247 1.92975 1.92831 1.89597 1.89938 1.88711 1.91862 1.93384 1.93352 1.89137 1.89122 1.89417 2.09098 2.09591 2.09626 -3.13704 -0.05412 -3.12567 -1.02284 1.05496 0.02323 -3.12174 3.13400 -1.04126 1.02446 3.13984 0.00963 0.01040 -3.11982 3.03266 -0.05136 -0.03325 -3.11727 0.05684 -3.08296 3.12993 -0.00986 2.57275 -0.64387 -0.49409 2.57248 -3.06871 0.05176 0.01200 3.13247 3.11587 -0.02762 -0.02215 3.11754 -0.00492 3.12577 3.13352 -0.01897 -3.12920 0.03307 0.02382 -3.09710 2.53289 -0.51666 -0.53430 2.69933 -3.05547 0.07008 -0.00649 3.11906 3.07800 -0.05531 0.02582 -3.10749 3.13098 -1.05650 1.03193 1.04700 -3.14048 -1.05204 -1.07081 1.02490 3.11333 3.14054 1.05043 -1.05293 1.05795 -1.03216 -3.13552 -1.05899 3.13409 1.03073 -0.01457 3.12209 -3.14001 -0.00335 -0.02403 3.12653 3.10904 -0.02358 0.01649 -3.13426 -3.12017 0.01226 0.00274 -3.12969 3.13537 0.00293</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="197">-0.00003 0.00003 0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00009 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00004 0.00000 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00005 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00057 -0.00057 0.00031 0.00031 0.00030 -0.00058 -0.00052 0.00043 0.00041 0.00040 0.00000 0.00007 -0.00004 0.00003 -0.00003 -0.00003 -0.00012 -0.00013 0.00008 0.00016 0.00016 0.00024 -0.00011 0.00001 -0.00020 -0.00008 -0.00002 -0.00011 -0.00001 -0.00010 -0.00002 -0.00010 -0.00008 -0.00016 0.00004 -0.00002 0.00010 0.00003 -0.00005 0.00004 0.00002 0.00010 -0.00010 -0.00010 -0.00022 -0.00022 0.00001 -0.00006 0.00001 -0.00006 -0.00001 -0.00005 -0.00002 -0.00006 -0.00033 -0.00029 -0.00032 -0.00032 -0.00028 -0.00030 -0.00033 -0.00029 -0.00032 -0.00015 -0.00014 -0.00012 -0.00014 -0.00013 -0.00010 -0.00013 -0.00011 -0.00009 0.00000 -0.00002 0.00007 0.00005 0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00003</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="197">-0.00003 0.00007 -0.00003 0.00003 0.00006 0.00001 0.00000 0.00000 0.00003 0.00006 -0.00002 0.00002 -0.00001 0.00004 0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00009 -0.00005 -0.00002 0.00002 0.00000 0.00005 0.00004 -0.00007 -0.00002 0.00006 -0.00005 0.00001 0.00002 -0.00002 -0.00002 -0.00008 0.00010 0.00002 -0.00005 0.00004 0.00000 0.00004 -0.00004 0.00005 0.00000 -0.00004 0.00005 -0.00002 -0.00003 0.00000 -0.00004 0.00003 0.00005 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00005 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00008 0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00104 -0.00110 0.00067 0.00071 0.00067 -0.00088 -0.00083 0.00072 0.00075 0.00070 0.00009 0.00008 0.00004 0.00003 -0.00016 -0.00011 -0.00050 -0.00045 0.00012 0.00019 0.00043 0.00050 0.00041 0.00063 0.00007 0.00029 0.00011 -0.00007 0.00005 -0.00013 -0.00001 -0.00008 -0.00007 -0.00014 -0.00005 -0.00004 0.00000 0.00001 0.00001 0.00019 0.00000 0.00017 -0.00046 -0.00049 -0.00068 -0.00071 -0.00009 -0.00002 -0.00006 0.00001 0.00007 0.00006 0.00004 0.00003 -0.00064 -0.00060 -0.00062 -0.00062 -0.00057 -0.00060 -0.00062 -0.00057 -0.00060 -0.00008 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 0.00005 0.00007 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 0.00000 -0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="197">2.64941 2.78559 2.67037 2.78698 2.41641 2.61763 1.91797 1.92267 2.70166 2.69699 2.82001 2.67569 2.63631 2.71021 2.06704 2.67828 2.06739 2.84360 2.68113 2.68149 2.88557 2.09800 2.09763 2.88395 2.09607 2.09560 2.66643 2.06964 2.66517 2.06942 2.67490 2.07135 2.67539 2.07087 2.08897 2.08451 2.08474 2.08822 2.08571 2.08563 2.07162 2.07487 2.04367 2.12227 2.06595 2.09490 2.05481 2.19547 2.03063 2.03887 2.13695 2.10585 2.20157 1.98465 2.09696 2.12729 2.02914 2.12675 2.06600 2.14457 2.07256 2.10739 2.10701 2.06860 2.08539 2.07026 2.12517 2.12947 2.06942 2.08068 1.85852 1.91307 1.91056 1.94229 1.94318 1.89585 1.87088 1.90464 1.90500 1.94442 1.94557 1.89272 2.10069 2.08517 2.09721 2.10279 2.06565 2.11472 2.09635 2.09322 2.09361 2.09453 2.09407 2.09455 1.92248 1.92978 1.92823 1.89598 1.89940 1.88711 1.91859 1.93379 1.93356 1.89140 1.89122 1.89417 2.09096 2.09591 2.09628 -3.13808 -0.05522 -3.12500 -1.02213 1.05563 0.02235 -3.12256 3.13471 -1.04051 1.02516 3.13993 0.00971 0.01044 -3.11979 3.03250 -0.05147 -0.03376 -3.11772 0.05696 -3.08277 3.13036 -0.00936 2.57316 -0.64324 -0.49402 2.57277 -3.06860 0.05169 0.01205 3.13234 3.11586 -0.02771 -0.02222 3.11740 -0.00497 3.12573 3.13352 -0.01896 -3.12918 0.03325 0.02382 -3.09693 2.53243 -0.51714 -0.53498 2.69863 -3.05556 0.07006 -0.00656 3.11906 3.07806 -0.05525 0.02586 -3.10745 3.13034 -1.05709 1.03131 1.04638 -3.14105 -1.05264 -1.07143 1.02433 3.11273 3.14046 1.05036 -1.05300 1.05788 -1.03221 -3.13557 -1.05906 3.13403 1.03067 -0.01452 3.12216 -3.14003 -0.00335 -0.02402 3.12655 3.10905 -0.02356 0.01648 -3.13429 -3.12020 0.01221 0.00272 -3.12969 3.13533 0.00292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000063 0.000009 0.004152 0.000856</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">-5.474919e-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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">6 13 7 14 11 9 30 31 6 8 11 10 8 9 22 10 23 12 15 16 19 24 25 20 26 27 17 28 18 29 21 32 21 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.402 1.474 1.4131 1.4748 1.2787 1.3852 1.0149 1.0174 1.4296 1.4271 1.4923 1.4159 1.3951 1.4342 1.0938 1.4173 1.094 1.5048 1.4188 1.419 1.527 1.1102 1.11 1.5261 1.1092 1.1089 1.411 1.0952 1.4103 1.0951 1.4155 1.0961 1.4158 1.0959 1.1054 1.1031 1.1032 1.105 1.1037 1.1037 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">6 7 9 9 30 6 6 8 1 1 5 2 2 8 5 5 7 4 4 7 6 6 9 3 3 5 11 11 15 1 1 1 19 19 24 2 2 2 20 20 26 12 12 17 12 12 18 15 15 21 16 16 21 13 13 13 34 34 35 14 14 14 37 37 38 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">13 14 30 31 31 8 11 11 5 10 10 8 9 9 7 22 22 7 10 10 9 23 23 5 12 12 15 16 16 19 24 25 24 25 25 20 26 27 26 27 27 17 28 28 18 29 29 21 32 32 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">118.8758 117.0965 121.5985 118.3689 120.0289 117.7287 125.7892 116.3506 116.8196 122.4349 120.6591 126.1403 113.7114 120.148 121.8861 116.2658 121.8481 118.3722 122.8777 118.7469 120.7447 120.7206 118.524 119.4809 118.6172 121.7659 122.0067 118.5703 119.2158 106.4853 109.6131 109.4657 111.2823 111.3368 108.6256 107.1943 109.1295 109.1478 111.4041 111.4718 108.4468 120.3606 119.4718 120.1612 120.4793 118.3527 121.1662 120.1105 119.9342 119.9546 120.008 119.9836 120.0064 110.1495 110.5664 110.4842 108.6311 108.8266 108.1232 109.9287 110.8008 110.7826 108.3673 108.3588 108.5278 119.8043 120.0867 120.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">13 13 6 6 6 14 14 7 7 7 30 30 31 31 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 2 2 9 9 2 2 8 8 4 4 7 7 3 3 5 5 11 11 16 16 11 11 15 15 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 12 12 28 28 12 12 29 29 15 15 32 32 16 16 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 6 13 13 13 7 7 14 14 14 9 9 9 9 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">5 10 19 24 25 8 9 20 26 27 7 10 7 10 1 10 1 10 7 22 7 22 3 12 3 12 9 23 9 23 5 22 5 22 4 10 4 10 6 23 6 23 15 16 15 16 17 28 17 28 18 29 18 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 21 32 21 32 21 33 21 33 18 40 18 40 17 40 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-179.7389 -3.1011 -179.0879 -58.6043 60.4447 1.3308 -178.8624 179.5647 -59.6597 58.6974 179.8996 0.5516 0.5956 -178.7523 173.7584 -2.9428 -1.9052 -178.6064 3.2566 -176.6403 179.3319 -0.565 147.4077 -36.8909 -28.309 147.3924 -175.8241 2.9655 0.6877 179.4772 178.5262 -1.5827 -1.2694 178.6218 -0.2819 179.0935 179.5377 -1.0869 -179.2897 1.8946 1.3646 -177.451 145.1242 -29.6023 -30.6132 154.6603 -175.0656 4.0152 -0.3721 178.7087 176.3562 -3.1692 1.4795 -178.0459 179.3918 -60.5328 59.1255 59.9886 -179.936 -60.2777 -61.353 58.7224 178.3807 179.9394 60.1853 -60.3286 60.6158 -59.1383 -179.6522 -60.6756 179.5703 59.0563 -0.8347 178.8827 -179.9092 -0.1918 -1.3767 179.1371 178.1351 -1.3511 0.9446 -179.58 -178.7727 0.7026 0.1572 -179.318 179.6433</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6107"
                                 y3="-2.4773"
                                 z3="0.2631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.5727" y3="1.1162" z3="0.3528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.3004"
                                 y3="-0.0446"
                                 z3="2.4915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.9951"
                                 y3="-1.4774"
                                 z3="-0.6530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.2632"
                                 y3="-0.3026"
                                 z3="0.7712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.4168"
                                 y3="-1.5822"
                                 z3="0.2895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.5454" y3="0.2207" z3="0.3262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.2936" y3="0.6099" z3="0.8025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.7331"
                                 y3="-1.0700"
                                 z3="-0.1686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6688"
                                 y3="-1.9715"
                                 z3="-0.1869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0695"
                                 y3="0.1350"
                                 z3="1.2864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0724"
                                 y3="0.7493"
                                 z3="0.4313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.9887"
                                 y3="-2.9918"
                                 z3="-1.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.3989"
                                 y3="2.3228"
                                 z3="-0.3869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.8067"
                                 y3="0.9481"
                                 z3="-0.9236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.3005"
                                 y3="1.1394"
                                 z3="0.9656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.7687"
                                 y3="1.5371"
                                 z3="-1.7440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.2626"
                                 y3="1.7283"
                                 z3="0.1451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.4635"
                                 y3="-3.3321"
                                 z3="-0.9888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.7527"
                                 y3="2.8154"
                                 z3="-0.8519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.9966"
                                 y3="1.9272"
                                 z3="-1.2097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1393"
                                 y3="1.6099"
                                 z3="1.1980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.8197"
                                 y3="-2.9800"
                                 z3="-0.5648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.8006"
                                 y3="-2.2571"
                                 z3="-1.8048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.4028"
                                 y3="-3.8937"
                                 z3="-1.2199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.7552"
                                 y3="2.1597"
                                 z3="-1.2603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9326"
                                 y3="3.0734"
                                 z3="0.2605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.8653"
                                 y3="0.6591"
                                 z3="-1.3809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5328"
                                 y3="0.9955"
                                 z3="2.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.1231"
                                 y3="-2.4136"
                                 z3="-1.0132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.7692"
                                 y3="-0.8264"
                                 z3="-0.6476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.5623"
                                 y3="1.6917"
                                 z3="-2.7991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.2189"
                                 y3="2.0320"
                                 z3="0.5607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.7855"
                                 y3="-3.7422"
                                 z3="-1.9501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.6787"
                                 y3="-4.0632"
                                 z3="-0.2026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.0608"
                                 y3="-2.4415"
                                 z3="-0.7670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.6575"
                                 y3="3.7482"
                                 z3="-1.4146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.2372"
                                 y3="2.0668"
                                 z3="-1.4875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.4162"
                                 y3="2.9844"
                                 z3="0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.7458"
                                 y3="2.3856"
                                 z3="-1.8486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.18679999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO3/c1-3-20-15-11-14(18)16(21-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,17,18,15,16,8,10,12,5,9,6,7,11,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOO1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s4s7;s6s9;s3s5;s11;s1;s2;s12;s12;s15;s16;s13;s14;s17s18;s8;s10;s13;s13;s14;s14;s15;s16;s4;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4173941 0.2065723 0.1646881</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="248">1.13216 0.85954 0.93157 0.89360 1.19155 1.19878 1.09941 0.34126 0.32998 0.28278 1.13215 0.85958 0.92890 0.89544 1.18664 1.04705 1.25902 0.36897 0.18272 0.42170 1.13250 0.85915 0.97650 0.85820 1.28957 1.01305 1.07717 0.41688 0.35379 0.20851 1.15902 0.83143 0.80821 0.75968 0.96930 1.00205 1.18454 0.23277 0.23767 0.52001 1.17415 0.81375 0.74659 0.39631 0.91479 0.91179 0.85930 -0.09277 -0.12658 0.19810 1.17429 0.81381 0.76691 0.29318 0.85456 0.87392 0.86474 0.05076 -0.09300 0.17327 1.17423 0.81393 0.76126 0.26707 0.84682 0.87110 0.89067 0.08537 -0.07616 0.15551 1.17427 0.81391 0.74666 0.54762 0.91586 0.93610 0.81239 0.08809 0.23008 0.24039 1.17436 0.81391 0.76351 0.33112 0.85154 0.93011 0.80988 -0.05863 -0.10813 0.13483 1.17420 0.81401 0.73924 0.54447 0.90823 0.91460 0.85748 0.17879 0.17592 0.27691 1.17452 0.81355 0.79079 0.38627 0.91077 0.72894 0.87018 0.10864 0.16788 0.07758 1.17430 0.81379 0.76061 0.39177 0.90778 0.81373 0.92454 -0.07291 0.17009 -0.21337 1.17436 0.81421 0.74980 0.57746 0.91918 0.93938 0.75506 0.08106 0.13927 0.08324 1.17436 0.81422 0.74940 0.57704 0.93682 0.78059 0.89581 0.09916 0.06460 0.14218 1.17436 0.81389 0.75591 0.55172 0.92571 0.77906 0.92536 0.16477 0.19649 0.06582 1.17436 0.81397 0.75526 0.54356 0.89711 0.76764 0.96095 0.07621 0.17632 0.20180 1.17437 0.81409 0.75467 0.51334 0.90037 0.78914 0.93988 -0.00162 0.19888 0.17324 1.17438 0.81410 0.75539 0.52064 0.92177 0.78740 0.91761 0.15987 0.20807 -0.02533 1.17419 0.81430 0.72779 0.67787 0.86776 0.93619 0.93103 0.11936 0.23107 0.20853 1.17420 0.81430 0.72790 0.67356 0.88079 0.92404 0.92881 0.13748 0.20624 0.22039 1.17440 0.81409 0.75909 0.51895 0.91088 0.77931 0.92690 0.09671 0.21848 0.03778 0.51679 0.22145 0.51694 0.24906 0.52074 0.28324 0.52357 0.27288 0.51967 0.28073 0.52290 0.26787 0.51850 0.22514 0.51389 0.20238 0.49830 0.20083 0.49223 0.19007 0.52060 0.24530 0.52005 0.24195 0.51265 0.28229 0.51202 0.25496 0.51173 0.25030 0.51221 0.27492 0.51336 0.26987 0.51209 0.25406 0.52024 0.24234</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9710 1.0996 -6.3834</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5498</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.6765 -110.8318 -129.3790</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0184 -2.6223 5.7601</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2859 4.1306 -14.4165 -5.0184 -2.6223 5.7601</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.1468 -19.9267 -11.7640 20.7883 16.8041 -28.0717 -9.5996 10.0940 -16.7809 4.9170</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5225.7830 -2487.3945 -940.1146 -312.2632 -143.9583 -63.2009 40.0259 68.7385 -23.5043 -1216.4604 -1083.8282 -553.8902 5.6774 -9.3644 -55.1191</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="-0.983897"
                                 y3="-1.633675"
                                 z3="-0.321626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.027084"
                                 y3="0.950456"
                                 z3="-0.240475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.689517"
                                 y3="1.984332"
                                 z3="1.589953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.85882"
                                 y3="-1.512784"
                                 z3="-1.234893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.29116"
                                 y3="0.365445"
                                 z3="0.121083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.25218"
                                 y3="-0.974293"
                                 z3="-0.376375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.730116"
                                 y3="0.389484"
                                 z3="-0.249512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.563352"
                                 y3="1.00718"
                                 z3="0.201455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.679851"
                                 y3="-0.938395"
                                 z3="-0.788978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.432714"
                                 y3="-1.610355"
                                 z3="-0.830842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.872605"
                                 y3="1.132754"
                                 z3="0.653837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.247408"
                                 y3="1.003436"
                                 z3="0.055909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.074266"
                                 y3="-3.018956"
                                 z3="-0.817215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.168814"
                                 y3="2.305878"
                                 z3="0.323221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.445343"
                                 y3="0.715862"
                                 z3="-1.319251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.372243"
                                 y3="1.287196"
                                 z3="0.873044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.746309"
                                 y3="0.704564"
                                 z3="-1.86544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.674957"
                                 y3="1.253445"
                                 z3="0.33374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.530512"
                                 y3="-3.445761"
                                 z3="-0.64745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.645307"
                                 y3="2.680693"
                                 z3="0.231043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.865785"
                                 y3="0.963384"
                                 z3="-1.038782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.572916"
                                 y3="2.010015"
                                 z3="0.638106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.405502"
                                 y3="-2.638481"
                                 z3="-1.203785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.765625"
                                 y3="-3.054313"
                                 z3="-1.88307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.392101"
                                 y3="-3.667533"
                                 z3="-0.228893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.535859"
                                 y3="3.008576"
                                 z3="-0.256318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.816049"
                                 y3="2.301312"
                                 z3="1.374539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.578472"
                                 y3="0.517184"
                                 z3="-1.958399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.200651"
                                 y3="1.539112"
                                 z3="1.924856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.879886"
                                 y3="-2.449954"
                                 z3="-1.623977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.718935"
                                 y3="-0.97522"
                                 z3="-1.154962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.889725"
                                 y3="0.499572"
                                 z3="-2.932616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.538879"
                                 y3="1.460082"
                                 z3="0.97548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.669418"
                                 y3="-4.479641"
                                 z3="-1.013208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.824871"
                                 y3="-3.405232"
                                 z3="0.41485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.198031"
                                 y3="-2.774884"
                                 z3="-1.214339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.803031"
                                 y3="3.694125"
                                 z3="0.642367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.9865"
                                 y3="2.674383"
                                 z3="-0.81858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.265916"
                                 y3="1.971783"
                                 z3="0.805816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.876877"
                                 y3="0.947723"
                                 z3="-1.462112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.18679999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO3/c1-3-20-15-11-14(18)16(21-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,17,18,15,16,8,10,12,5,9,6,7,11,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOO1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s4s7;s6s9;s3s5;s11;s1;s2;s12;s12;s15;s16;s13;s14;s17s18;s8;s10;s13;s13;s14;s14;s15;s16;s4;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.638639 0.000000 4.102532 5.163883 0.000000 4.929562 2.661716 6.395072 0.000000 2.412104 3.798695 2.395851 4.253776 0.000000 1.402023 4.239461 3.675146 3.746316 1.429644 0.000000 4.229925 1.413116 4.197744 2.421482 2.467067 2.831281 0.000000 3.706239 2.503696 2.821023 3.698985 1.427149 2.445260 1.395083 0.000000 3.758308 2.384041 5.055124 1.385183 2.869503 2.462746 1.434159 2.452099 0.000000 2.469788 3.692837 4.825545 2.461457 2.472466 1.415901 2.453682 2.816770 1.417263 0.000000 2.935480 4.983972 1.278679 5.740432 1.492294 2.601178 3.787887 2.480787 4.357903 3.878584 0.000000 2.948449 6.281711 2.396345 6.729306 2.618322 3.216554 5.024536 3.813540 5.363060 4.600166 1.504767 0.000000 1.474034 6.489424 5.565553 5.174780 3.768151 2.476781 5.139365 4.919806 4.292193 2.875637 4.409235 4.279982 0.000000 6.518154 1.474791 5.031042 4.135940 4.340776 5.156450 2.463826 2.913739 3.738891 4.914772 5.186659 6.552535 7.559387 0.000000 2.941327 6.565904 3.627039 6.687036 3.112202 3.319980 5.294925 4.297330 5.411595 4.548533 2.557416 1.418782 4.010081 6.998066 0.000000 3.957640 7.490217 2.863036 8.035643 3.851700 4.451046 6.269353 4.988941 6.659084 5.864011 2.513979 1.418972 5.165328 7.629387 2.447800 0.000000 3.934672 7.945225 4.787643 7.946837 4.512475 4.585170 6.682408 5.705798 6.719643 5.766413 3.845552 2.455119 4.701403 8.366816 1.411015 2.824655 0.000000 4.731690 8.726227 4.242169 9.107030 5.049365 5.453784 7.478082 6.244569 7.756149 6.845527 3.817710 2.456154 5.704654 8.906178 2.827111 1.410337 2.449501 0.000000 2.404544 7.905341 6.154765 6.701124 4.803933 3.731623 6.522397 6.108113 5.784012 4.371442 5.040317 4.513337 1.526969 8.882822 4.216358 5.041952 4.492979 5.257748 0.000000 7.928781 2.415512 6.516253 4.788085 5.834326 6.543218 3.738839 4.411789 4.788755 6.106279 6.712530 8.070862 8.873416 1.526111 8.468919 9.147142 9.823583 10.418994 10.254229 0.000000 4.725260 8.928638 5.039226 9.071307 5.319484 5.512435 7.658330 6.547818 7.785614 6.807236 4.340407 2.838283 5.503066 9.234789 2.449178 2.447570 1.415478 1.415757 5.004717 10.725888 0.000000 4.553554 2.813807 2.454643 4.598217 2.148213 3.417544 2.180160 1.093816 3.457599 3.909545 2.598155 3.993373 5.866522 2.631611 4.653223 5.003225 6.022134 6.300869 6.946673 4.147274 6.735300 0.000000 2.738078 4.547650 5.793486 2.699431 3.467074 2.187300 3.440031 3.910302 2.164791 1.094015 4.781501 5.309816 2.538395 5.866372 5.108224 6.523113 6.176965 7.381264 4.056282 6.951855 7.233927 5.002909 0.000000 2.122254 6.458045 6.120100 4.917513 4.102215 2.762705 5.171891 5.124949 4.188729 2.832824 4.896823 4.735045 1.110206 7.612362 4.165760 5.765355 4.797285 6.225263 2.189707 8.857755 5.802243 6.121480 2.312604 0.000000 2.120236 6.391804 5.944765 4.870864 4.105392 2.773155 5.119380 5.085464 4.147141 2.815008 4.904371 5.034007 1.110011 7.535809 4.961737 5.885987 5.748411 6.547934 2.190245 8.772789 6.489619 6.070217 2.289267 1.803291 0.000000 6.479426 2.115990 4.723515 4.637307 4.201981 5.163353 2.740240 2.847091 4.073703 5.107625 4.876644 6.128968 7.609140 1.109180 6.493162 7.208362 7.805621 8.417016 8.866359 2.189703 8.682321 2.377029 6.109449 7.609712 7.745971 0.000000 6.434328 2.116038 4.521836 4.621504 4.212312 5.147470 2.733474 2.850534 4.058011 5.083811 4.885531 6.339462 7.551438 1.108934 6.998227 7.276776 8.380711 8.618496 8.797507 2.190365 9.109798 2.378830 6.071247 7.764436 7.477074 1.799562 0.000000 2.767443 5.878881 3.941264 5.848793 2.800499 2.842286 4.636866 3.843972 4.649684 3.855521 2.775059 2.177465 3.749775 6.437119 1.095193 3.439128 2.177905 3.922270 4.281343 7.852223 3.442560 4.347600 4.408148 3.663603 4.680868 5.938055 6.587294 0.000000 4.475183 7.568046 2.572192 8.314699 4.101687 4.851279 6.420554 5.093995 6.934207 6.243483 2.683358 2.165314 5.728564 7.580381 3.431103 1.095087 3.919255 2.187884 5.649318 9.078722 3.447795 4.966328 6.961130 6.444316 6.295692 7.231695 7.079397 4.330759 0.000000 5.100864 3.674035 7.132439 1.014947 4.883714 4.110273 3.357609 4.544261 2.102884 2.706039 6.372630 7.231297 5.051560 5.147135 7.079814 8.531985 8.256400 9.525396 6.560369 5.734227 9.406386 5.507309 2.516879 4.691817 4.656032 5.637766 5.618693 6.221689 8.867969 0.000000 5.800889 2.241243 6.748693 1.017429 4.799048 4.534104 2.576366 3.965789 2.071996 3.362693 6.243447 7.342426 6.152407 3.640503 7.362990 8.642829 8.659492 9.768746 7.675652 4.018069 9.779496 4.692990 3.707783 5.910429 5.850543 4.251807 4.236655 6.521511 8.861545 1.760347 0.000000 4.451050 8.374173 5.735806 8.183630 5.179080 5.085471 7.143770 6.310001 7.058488 6.098983 4.729331 3.447080 4.978129 8.877120 2.176227 3.920610 1.096108 3.442963 4.757635 10.280217 2.180464 6.698652 6.393408 4.846818 6.075216 8.282329 9.009816 2.508246 5.015028 8.413031 8.913141 0.000000 5.657003 9.656392 4.916170 10.101507 5.993128 6.425734 8.427518 7.158626 8.741483 7.829016 4.688786 3.447887 6.573302 9.766275 3.922961 2.175936 3.443101 1.095852 5.979253 11.275199 2.181059 7.141000 8.352955 7.164847 7.364256 9.287952 9.401149 5.018121 2.524851 10.524196 10.756032 4.349196 0.000000 3.379170 8.655993 7.244267 7.174210 5.790207 4.607468 7.310717 7.035407 6.419142 5.009346 6.124260 5.602253 2.171756 9.725777 5.209330 6.108053 5.363020 6.221313 1.105434 11.043243 5.869515 7.927161 4.475619 2.532321 2.541818 9.754576 9.682146 5.201136 6.718618 6.883753 8.178559 5.474106 6.889775 0.000000 2.658946 8.145597 5.915066 7.139660 4.900404 4.000468 6.760113 6.226670 6.151134 4.785432 4.945885 4.460792 2.175272 9.029773 4.487156 4.746413 4.789489 5.013250 1.103073 10.431500 5.036188 6.979633 4.593903 3.105491 2.530133 9.057941 8.808375 4.750913 5.183423 7.072704 8.079497 5.252328 5.599235 1.793842 0.000000 2.646069 8.187115 6.066864 7.168854 4.880520 3.980988 6.788744 6.243337 6.172772 4.790302 4.916027 4.097917 2.174317 9.080123 3.572514 4.570340 3.582053 4.561283 1.103186 10.490810 4.097179 7.006336 4.605566 2.538086 3.105023 8.928130 9.037000 3.743569 5.335271 7.097203 8.119154 3.762045 5.311292 1.796129 1.786294 0.000000 8.682001 3.385428 6.780450 5.866512 6.460075 7.324201 4.599882 5.038746 5.767430 7.029049 7.150166 8.508426 9.720754 2.167891 8.986305 9.488529 10.315836 10.762918 11.049414 1.105038 11.140326 4.553034 7.927701 9.750205 9.660889 2.533314 2.534582 8.446509 9.346398 6.825285 5.119418 10.813657 11.564638 11.888389 11.175569 11.238975 0.000000 8.209309 2.673095 7.130666 4.715157 6.216997 6.811080 4.018537 4.835729 4.897649 6.252687 7.182754 8.447131 9.070200 2.177954 8.670781 9.611032 9.985172 10.817281 10.489277 1.103703 10.988544 4.695002 7.025698 8.918648 9.014110 2.536427 3.108023 7.948678 9.654999 5.598688 3.878075 10.331445 11.727214 11.231333 10.776053 10.686755 1.791061 0.000000 8.174976 2.673986 6.999505 4.701150 6.224699 6.800144 4.014881 4.838369 4.885935 6.234597 7.189266 8.600973 9.023302 2.177694 9.054240 9.662674 10.439640 10.974587 10.432589 1.103663 11.328467 4.696151 6.994043 9.051757 8.786450 3.107455 2.536510 8.443409 9.542292 5.581110 3.862981 10.921552 11.817098 11.170045 10.569179 10.778597 1.790933 1.791753 0.000000 5.648503 9.979020 6.107239 10.044378 6.394548 6.514469 8.709900 7.624173 8.787954 7.769967 5.436379 3.934532 6.262229 10.293100 3.442325 3.441132 2.182000 2.182467 5.582520 11.774154 1.096249 7.812733 8.121616 6.505259 7.273526 9.710853 10.189780 4.348328 4.357004 10.332708 10.773267 2.512369 2.513685 6.320252 5.637903 4.592975 12.181618 12.005632 12.395145 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4972507 0.1767825 0.1406796</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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 13530 NPrTT= 69133 LenC2= 11700 LenP2D= 36837.</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= 248 RedAO= T EigKep= 2.52D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 239 239 239 239 239 MxSgAt= 40 MxSgA2= 40.</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">-937.989274348322</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.122858710719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133584362397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.244225102787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121366392068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.517776947688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.726448155099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.007290693657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.489513745969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.340444062687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.333153369030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.362217727554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021773664866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367123985802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004906258248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367529841278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405855476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367540827285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010986007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367544469169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003641884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367441586631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102882538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367445687360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004100730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367445530067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000157293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367445724462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367445727669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367445728138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367445728212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367445728188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.367445728228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-938.367445728</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.352892399455e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.481113156027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.961477557419e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206118 IEndB=      206118 NGot=   402653184 MDV=   402525459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525459 LenY=   402463514</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">Fock matrices will be formed incrementally for  20 cycles.</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">3.82003304e-01 4.32614852e-01 -2.51144064e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027967871 -0.000247645 0.027300095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041861026 -0.009553031 0.005464243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010366990 -0.003534418 0.044169276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010993662 0.008138731 0.003932996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040853079 0.018226447 0.005044632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031932677 -0.010109675 -0.011982190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024324718 0.008762621 0.010832319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013585694 0.001996311 -0.001364151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037270707 -0.021577638 -0.016186080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000416781 -0.007956565 -0.001508149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012507157 -0.011387551 -0.000019020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006675536 -0.000350333 -0.007562161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007968248 -0.012019889 -0.019112331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160874 0.021891535 -0.010171190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003105888 0.001933790 -0.016966476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016151708 0.004746595 0.009648726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002116344 0.001381985 -0.010712224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007259571 0.001414516 0.006954305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004877133 -0.000390068 0.005877871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006598410 -0.001607600 0.002593220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008626900 0.005800819 -0.009519359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090913 0.004818118 0.001616498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000817439 -0.005237290 -0.001531101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004455065 0.005688572 -0.005108143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005565916 -0.007462306 -0.005081651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007261404 -0.002490803 -0.004401545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005600773 0.007458302 0.003272939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007670472 -0.003279454 0.002639845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004616584 -0.003295269 0.005732668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001164909 -0.002280297 -0.000648146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002945991 0.002663129 0.001516469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001100720 0.001041893 -0.006381610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005667605 0.001726339 0.002622145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001684242 -0.003209333 -0.006487205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876030 -0.005142795 0.003517419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002983201 0.005495753 -0.000157409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000676753 0.006298640 -0.003334016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002003847 -0.003778059 -0.005332156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003190978 0.002473943 0.004930758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004698656 0.002951980 -0.004100110</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044169276</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011502186</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411950516526</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411956284675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005768149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411956244635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411956306544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411956308114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411956310005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411956310118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411956310063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411956310129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-938.411956310</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.337481801481e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.407489488249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.925894557153e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206118 IEndB=      206118 NGot=   402653184 MDV=   402525459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525459 LenY=   402463514</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">Fock matrices will be formed incrementally for  20 cycles.</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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="248">-18.789394 -18.785740 -18.726561 -14.014168 -9.966328 -9.965420 -9.959193 -9.956351 -9.955075 -9.953431 -9.903203 -9.903171 -9.902671 -9.901334 -9.900924 -9.899947 -9.899623 -9.898587 -9.895521 -9.895344 -9.890430 -0.964453 -0.963277 -0.919030 -0.847400 -0.768568 -0.764715 -0.710936 -0.694624 -0.685181 -0.671734 -0.666209 -0.647574 -0.594855 -0.578212 -0.564205 -0.546459 -0.535708 -0.531287 -0.499478 -0.486139 -0.485689 -0.468090 -0.448372 -0.429515 -0.428176 -0.424240 -0.416285 -0.398163 -0.393870 -0.389151 -0.375666 -0.366528 -0.364084 -0.362304 -0.351116 -0.347167 -0.343849 -0.339790 -0.337633 -0.330093 -0.323145 -0.317812 -0.307738 -0.301771 -0.293107 -0.290302 -0.284704 -0.277886 -0.273409 -0.237061 -0.218077 -0.214426 -0.196875 -0.180742 -0.163241 -0.077858 -0.028402 -0.027513 -0.014854 0.026014 0.041846 0.055812 0.075743 0.084784 0.085231 0.095171 0.102117 0.108019 0.109824 0.118549 0.126604 0.136526 0.137661 0.144152 0.147994 0.155906 0.158948 0.161211 0.162276 0.166749 0.168854 0.174477 0.176628 0.182999 0.185676 0.198066 0.203195 0.209707 0.214784 0.218808 0.223365 0.229283 0.243008 0.253242 0.257523 0.264260 0.266144 0.267375 0.274692 0.276280 0.282011 0.285739 0.292652 0.300603 0.303623 0.311160 0.312809 0.320220 0.327535 0.337294 0.341943 0.352314 0.357034 0.366634 0.369908 0.371590 0.379233 0.383142 0.387479 0.398568 0.401059 0.409066 0.410402 0.413950 0.417236 0.421448 0.427206 0.431262 0.440325 0.447916 0.452325 0.459311 0.464170 0.483674 0.491804 0.504831 0.514818 0.521852 0.530199 0.536640 0.544404 0.559482 0.565367 0.577702 0.594242 0.608614 0.618058 0.638320 0.641863 0.651915 0.669444 0.686337 0.690196 0.719646 0.726226 0.754832 0.794005 0.801183 0.814660 0.828582 0.836146 0.854213 0.873547 0.879152 0.885034 0.898961 0.913410 0.922116 0.924057 0.947212 0.960867 0.962845 0.976683 0.999739 1.011938 1.018096 1.043793 1.050499 1.061646 1.070995 1.074751 1.079626 1.083183 1.089228 1.096890 1.102695 1.117237 1.136875 1.146586 1.165484 1.191295 1.199595 1.218895 1.255774 1.277393 1.281072 1.290284 1.295761 1.339216 1.388979 1.426327 1.492580 1.512183 1.686909 1.793988 1.849839 22.269379 22.422320 22.502683 22.503935 22.534402 22.566864 22.574028 22.618476 22.627856 22.634752 22.639647 22.684472 22.694785 22.708682 22.736445 22.785983 22.809867 31.492083 41.562834 41.571238 41.590993</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.116470 29.115623 29.117439 22.046623 15.955067 15.955709 15.955568 15.959571 15.959611 15.954628 15.953227 15.953596 15.956223 15.952708 15.952966 15.954917 15.955249 15.955795 15.954528 15.956349 15.956248 2.505596 2.514543 2.587596 1.902929 1.552755 1.595247 1.586290 1.528047 1.682639 1.655743 1.625201 1.784320 1.490200 1.707863 1.537910 1.578799 1.469683 1.492012 1.465104 1.511629 1.382244 1.489112 1.444904 1.062207 1.059604 1.458752 1.518765 1.490481 1.331016 1.387049 1.289549 1.203764 1.359051 1.191689 1.479611 1.360431 1.354694 1.596078 1.302260 1.371810 1.141259 1.590473 1.235440 1.545113 1.496272 1.815202 1.705061 2.076953 1.574904 1.798366 1.198081 1.366501 1.634322 2.305709 1.845141 1.805856 1.480435 1.430351 1.734997 1.850839 1.808971 2.088307 1.507115 1.145228 1.292348 1.195600 1.177491 1.649830 1.332535 1.272069 1.848631 1.264516 1.574887 1.241366 1.099412 1.439005 1.201884 1.340238 1.168571 1.294364 1.295756 1.328933 1.439192 1.216700 1.158440 1.639935 1.621602 1.228271 1.784978 1.576842 1.271102 1.372158 1.365170 1.387740 1.302147 1.703054 1.329879 1.336153 1.414305 1.317805 1.381179 1.518959 1.479474 1.447836 1.483568 1.607614 1.538982 1.510899 1.671884 1.528208 2.186543 1.636778 1.820695 1.945535 1.703411 1.731406 1.673551 2.124199 2.305742 1.674926 1.639682 1.778727 2.198057 2.219017 1.775995 1.824309 2.139418 2.353550 1.912297 2.143207 1.924586 2.392337 2.193535 2.037891 2.245459 1.903130 1.982691 2.094714 1.950858 2.065574 2.137440 1.695430 2.007281 2.118949 2.746841 2.768209 2.432004 3.015815 2.310732 2.182948 2.138567 2.251356 2.282960 2.475708 2.792645 2.542790 2.669202 2.403520 2.597240 2.645434 2.649033 2.546539 3.010146 2.913807 2.817269 2.857179 2.950074 2.865961 2.840709 2.823845 3.046494 2.908816 2.836771 2.875206 2.741886 2.742831 2.891200 2.853614 2.803697 2.594159 2.696607 2.611478 2.673969 2.638008 2.608164 2.984831 2.758199 2.716548 2.892173 2.942106 2.848648 2.922147 2.885336 2.896558 2.621290 2.814514 2.848015 2.824004 2.797093 2.909635 3.001976 3.443311 3.066459 5.188336 5.388890 5.474437 57.411900 57.406256 57.404028 57.404461 57.414122 57.405875 57.407678 57.400605 57.385595 57.389495 57.402411 57.390925 57.396244 57.399811 57.395358 57.381199 57.386721 80.070999 105.842670 105.843929 105.839959</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.337481801481D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6953S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 21:35:49 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.260648 -0.282161 -0.185331 -0.704687 0.204560 0.227550 0.210189 -0.505382 0.357502 -0.583872 -0.029111 0.329663 -0.233022 -0.234192 -0.353086 -0.367176 -0.256349 -0.233892 -0.688101 -0.687702 -0.236602 0.261763 0.233994 0.196018 0.203549 0.199597 0.209221 0.256360 0.283721 0.300875 0.317693 0.234099 0.237992 0.205061 0.233012 0.237977 0.212870 0.216773 0.233847 0.237428</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.96542 -9.95919 -9.95635 -9.95508 -9.95343 -9.90320 -9.90317 -9.90267 -9.90133 -9.90092 -9.89995 -9.89962 -9.89859 -9.89552 -9.89534 -9.89043 -0.96445 -0.96328 -0.91903 -0.84740 -0.76857 -0.76471 -0.71094 -0.69462 -0.68518 -0.67173 -0.66621 -0.64757 -0.59486 -0.57821 -0.56421 -0.54646 -0.53571 -0.53129 -0.49948 -0.48614 -0.48569 -0.46809 -0.44837 -0.42951 -0.42818 -0.42424 -0.41628 -0.39816 -0.39387 -0.38915 -0.37567 -0.36653 -0.36408 -0.36230 -0.35112 -0.34717 -0.34385 -0.33979 -0.33763 -0.33009 -0.32315 -0.31781 -0.30774 -0.30177 -0.29311 -0.29030 -0.28470 -0.27789 -0.27341 -0.23706 -0.21808 -0.21443 -0.19688 -0.18074 -0.16324</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">15  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">16  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">17  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">18  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">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13233 0.85933 0.94392 0.91373 1.11492 1.04084 1.27487 0.32370 0.21240 0.44396 1.13230 0.85941 0.93802 0.91473 1.08703 1.06612 1.28196 0.32243 0.25677 0.45222 1.13254 0.85917 0.97256 0.87892 1.31936 1.03402 1.00932 0.45496 0.30480 0.28593 1.15902 0.83140 0.81262 0.75482 0.97659 1.01417 1.16707 0.21868 0.25032 0.49211 1.17424 0.81385 0.73794 0.48545 0.90021 0.88225 0.85515 -0.06683 -0.16278 0.20008 1.17444 0.81377 0.76963 0.35803 0.80425 0.89748 0.82790 0.02461 -0.08483 0.16436 1.17431 0.81392 0.76036 0.31644 0.80046 0.88409 0.88616 0.03317 -0.03910 0.17235 1.17430 0.81396 0.74385 0.57649 0.89918 0.93327 0.80548 0.08754 0.22392 0.23607 1.17439 0.81391 0.76394 0.35775 0.87262 0.89663 0.80119 -0.05445 -0.08947 0.13272 1.17419 0.81412 0.73316 0.54395 0.88822 0.91470 0.87104 0.13721 0.18377 0.30345 1.17458 0.81367 0.78324 0.42364 0.92449 0.77282 0.78075 0.05598 0.14223 0.13313 1.17438 0.81386 0.75630 0.45225 0.90362 0.78617 0.90840 -0.11495 0.18488 -0.22677 1.17442 0.81420 0.74764 0.60845 0.93399 0.71541 0.93012 0.09979 0.05927 0.15999 1.17442 0.81421 0.74779 0.60796 0.92949 0.72217 0.92805 0.08230 0.06028 0.16235 1.17441 0.81395 0.75574 0.56322 0.93648 0.74896 0.91717 0.12263 0.21836 0.10211 1.17440 0.81401 0.75485 0.55777 0.91516 0.74542 0.94383 0.03293 0.21941 0.21401 1.17440 0.81414 0.75355 0.52344 0.91154 0.76874 0.92821 -0.03187 0.25409 0.15615 1.17441 0.81414 0.75342 0.53266 0.93083 0.76539 0.91078 0.10126 0.24439 0.01242 1.17422 0.81432 0.72483 0.69653 0.86187 0.92124 0.93651 0.12647 0.19368 0.23527 1.17422 0.81433 0.72458 0.69215 0.86322 0.92362 0.93238 0.12769 0.21202 0.22775 1.17444 0.81415 0.75670 0.53371 0.93288 0.75393 0.90861 0.12250 0.23330 0.00827 0.50999 0.20275 0.51556 0.24428 0.51494 0.28352 0.51480 0.27738 0.51445 0.27344 0.51412 0.26859 0.51614 0.23852 0.51212 0.22266 0.49565 0.19969 0.48538 0.17261 0.51651 0.25919 0.51621 0.25832 0.50793 0.28979 0.50812 0.25722 0.50767 0.25196 0.50732 0.27902 0.50884 0.26393 0.50881 0.26320 0.51629 0.25796</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.259979 -0.310984 -0.251576 -0.676819 0.180436 0.250357 0.197836 -0.494076 0.330768 -0.563821 -0.004524 0.361864 -0.243291 -0.229016 -0.353027 -0.371790 -0.252397 -0.239692 -0.684926 -0.691951 -0.238486 0.287261 0.240163 0.201541 0.207815 0.212107 0.217293 0.245336 0.265217 0.304658 0.342012 0.224302 0.225466 0.202281 0.234657 0.240369 0.213656 0.227229 0.227984 0.225747</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">1.13026568e+00 -1.48914361e+00 -1.29457202e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8728 -3.7850 -3.2905</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7799</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.0875 -112.0382 -123.2819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7241 0.0495 4.3794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0483 -0.9023 -12.1460 4.7241 0.0495 4.3794</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.7635 -104.1701 88.1173 51.1451 -1.4106 19.1885 -10.3710 -32.7010 10.8642 16.0910</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6423.1221 -2241.5008 -716.8114 -326.7118 -142.0991 -169.4381 -206.8339 -76.7745 -266.0279 -1448.4919 -1239.5746 -519.8088 24.9766 -64.9483 -111.9716</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-938.4119563</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.233E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.411E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.7011112,-0.6708488,-9.0302624,3.5122404,0.0368149,3.255941</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H19N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1302657 -1.4891436 -1.294572</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="-0.98389704"
                        y3="-1.63367532"
                        z3="-0.321626">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015102 0.000012608 0.000019973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000020519 -0.000011215 0.000011367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008016 0.000039878 0.000046724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002995 -0.000000718 -0.000002235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000041274 -0.000012709 0.000024670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013449 -0.000018703 -0.000012272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020857 0.000040545 0.000005938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000040774 0.000009051 -0.000005162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004882 -0.000013036 -0.000002872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005169 -0.000005979 -0.000008566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001651 -0.000009523 -0.000060926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000047200 -0.000016226 -0.000020883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027936 -0.000005397 -0.000009595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011451 -0.000004654 -0.000004515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018847 0.000002969 -0.000009797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032652 -0.000001895 0.000006807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003277 0.000001448 0.000003289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001126 -0.000002844 -0.000005496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005822 -0.000005875 0.000003201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008933 0.000002278 0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007500 -0.000000748 -0.000003684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011382 0.000007287 0.000014150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006696 -0.000001718 0.000004994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010808 -0.000002097 -0.000004148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005322 -0.000007631 0.000003442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013557 0.000002205 -0.000001590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007413 0.000007252 0.000006805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009643 -0.000001387 -0.000004962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003942 0.000002889 0.000000093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001016 -0.000001972 0.000003624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004542 -0.000000820 0.000004933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005090 -0.000004381 -0.000005383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000241 0.000003084 0.000000892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001375 -0.000002454 -0.000001749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001946 -0.000001261 0.000002433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000045 0.000004061 -0.000003668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003816 0.000000235 0.000006691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000282 0.000000296 -0.000001957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000085 -0.000002026 0.000004759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000759 -0.000000818 -0.000006076</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.02708358"
                        y3="0.95045592"
                        z3="-0.24047501"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.68951691"
                        y3="1.98433172"
                        z3="1.58995301"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.85882039"
                        y3="-1.51278421"
                        z3="-1.2348929"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.29116036"
                        y3="0.36544506"
                        z3="0.12108289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.25217965"
                        y3="-0.97429299"
                        z3="-0.37637477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.73011562"
                        y3="0.38948428"
                        z3="-0.24951174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.56335206"
                        y3="1.00717987"
                        z3="0.2014555"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.67985052"
                        y3="-0.93839482"
                        z3="-0.78897788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.43271354"
                        y3="-1.61035503"
                        z3="-0.83084184"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.87260534"
                        y3="1.13275417"
                        z3="0.65383674"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2474078"
                        y3="1.00343634"
                        z3="0.05590868"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.07426635"
                        y3="-3.01895578"
                        z3="-0.81721493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.16881388"
                        y3="2.30587807"
                        z3="0.32322072"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.44534268"
                        y3="0.71586171"
                        z3="-1.3192514"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.37224266"
                        y3="1.28719567"
                        z3="0.87304355"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.74630863"
                        y3="0.70456441"
                        z3="-1.86544026"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.67495702"
                        y3="1.2534452"
                        z3="0.33374025"/>
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                        id="a19"
                        x3="-2.53051244"
                        y3="-3.4457605"
                        z3="-0.64744985"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.64530741"
                        y3="2.68069323"
                        z3="0.2310431"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.86578527"
                        y3="0.96338361"
                        z3="-1.03878207"/>
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                        id="a22"
                        x3="1.57291598"
                        y3="2.01001486"
                        z3="0.63810624"/>
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                        id="a23"
                        x3="1.4055024"
                        y3="-2.63848077"
                        z3="-1.20378521"/>
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                        id="a24"
                        x3="-0.76562481"
                        y3="-3.05431297"
                        z3="-1.88306981"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.39210137"
                        y3="-3.66753306"
                        z3="-0.22889348"/>
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                        id="a26"
                        x3="3.53585947"
                        y3="3.00857639"
                        z3="-0.25631781"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.81604874"
                        y3="2.3013122"
                        z3="1.37453902"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.57847158"
                        y3="0.51718428"
                        z3="-1.95839918"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.20065061"
                        y3="1.53911201"
                        z3="1.92485636"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.87988621"
                        y3="-2.44995401"
                        z3="-1.62397749"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.71893506"
                        y3="-0.97521951"
                        z3="-1.15496249"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.88972462"
                        y3="0.49957249"
                        z3="-2.9326158"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.53887931"
                        y3="1.46008165"
                        z3="0.97548032"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.66941821"
                        y3="-4.47964118"
                        z3="-1.01320824"/>
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                        id="a35"
                        x3="-2.82487062"
                        y3="-3.40523248"
                        z3="0.41485025"/>
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                        id="a36"
                        x3="-3.19803073"
                        y3="-2.77488427"
                        z3="-1.21433949"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.80303132"
                        y3="3.69412524"
                        z3="0.64236675"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.98649974"
                        y3="2.67438253"
                        z3="-0.81857958"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.26591551"
                        y3="1.97178302"
                        z3="0.80581591"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.87687744"
                        y3="0.94772297"
                        z3="-1.46211204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.18679999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19NO3/c1-3-20-15-11-14(18)16(21-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,17,18,15,16,8,10,12,5,9,6,7,11,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOO1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s4s7;s6s9;s3s5;s11;s1;s2;s12;s12;s15;s16;s13;s14;s17s18;s8;s10;s13;s13;s14;s14;s15;s16;s4;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/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-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110597</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H19NO3)]</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="-0.9839"
                        y3="-1.63368"
                        z3="-0.32163"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.02708"
                        y3="0.95046"
                        z3="-0.24048"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.68952"
                        y3="1.98433"
                        z3="1.58995"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.85882"
                        y3="-1.51278"
                        z3="-1.23489"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.29116"
                        y3="0.36545"
                        z3="0.12108"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.25218"
                        y3="-0.97429"
                        z3="-0.37638"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.73012"
                        y3="0.38948"
                        z3="-0.24951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.56335"
                        y3="1.00718"
                        z3="0.20146"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.67985"
                        y3="-0.9384"
                        z3="-0.78898"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.43271"
                        y3="-1.61036"
                        z3="-0.83084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.87261"
                        y3="1.13275"
                        z3="0.65384"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.24741"
                        y3="1.00344"
                        z3="0.05591"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.07427"
                        y3="-3.01896"
                        z3="-0.81722"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.16881"
                        y3="2.30588"
                        z3="0.32322"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.44534"
                        y3="0.71586"
                        z3="-1.31925"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.37224"
                        y3="1.2872"
                        z3="0.87304"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.74631"
                        y3="0.70456"
                        z3="-1.86544"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.67496"
                        y3="1.25345"
                        z3="0.33374"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.53051"
                        y3="-3.44576"
                        z3="-0.64745"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.64531"
                        y3="2.68069"
                        z3="0.23104"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.86579"
                        y3="0.96338"
                        z3="-1.03878"/>
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                        id="a22"
                        x3="1.57292"
                        y3="2.01002"
                        z3="0.63811"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4055"
                        y3="-2.63848"
                        z3="-1.20379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76563"
                        y3="-3.05431"
                        z3="-1.88307"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.3921"
                        y3="-3.66753"
                        z3="-0.22889"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.53586"
                        y3="3.00858"
                        z3="-0.25632"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.81605"
                        y3="2.30131"
                        z3="1.37454"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.57847"
                        y3="0.51718"
                        z3="-1.9584"/>
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                        id="a29"
                        x3="-3.20065"
                        y3="1.53911"
                        z3="1.92486"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.87989"
                        y3="-2.44995"
                        z3="-1.62398"/>
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                        id="a31"
                        x3="4.71894"
                        y3="-0.97522"
                        z3="-1.15496"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.88973"
                        y3="0.49957"
                        z3="-2.93262"/>
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                        id="a33"
                        x3="-5.53888"
                        y3="1.46008"
                        z3="0.97548"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.66942"
                        y3="-4.47964"
                        z3="-1.01321"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.82487"
                        y3="-3.40523"
                        z3="0.41485"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.19803"
                        y3="-2.77488"
                        z3="-1.21434"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.80303"
                        y3="3.69413"
                        z3="0.64237"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.9865"
                        y3="2.67438"
                        z3="-0.81858"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.26592"
                        y3="1.97178"
                        z3="0.80582"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.87688"
                        y3="0.94772"
                        z3="-1.46211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 19 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.18679999999983</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/C17H19NO3/c1-3-20-15-11-14(18)16(21-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,17,18,15,16,8,10,12,5,9,6,7,11,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOO1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s4s7;s6s9;s3s5;s11;s1;s2;s12;s12;s15;s16;s13;s14;s17s18;s8;s10;s13;s13;s14;s14;s15;s16;s4;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/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-26930.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=000110597-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000110597</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000105 0.000031 0.031544 0.012037</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">-3.179812e-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">1609.4347910780</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-0.983897"
                                 y3="-1.633675"
                                 z3="-0.321626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.027084"
                                 y3="0.950456"
                                 z3="-0.240475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.689517"
                                 y3="1.984332"
                                 z3="1.589953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.85882"
                                 y3="-1.512784"
                                 z3="-1.234893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.29116"
                                 y3="0.365445"
                                 z3="0.121083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.25218"
                                 y3="-0.974293"
                                 z3="-0.376375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.730116"
                                 y3="0.389484"
                                 z3="-0.249512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.563352"
                                 y3="1.00718"
                                 z3="0.201455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.679851"
                                 y3="-0.938395"
                                 z3="-0.788978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.432714"
                                 y3="-1.610355"
                                 z3="-0.830842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.872605"
                                 y3="1.132754"
                                 z3="0.653837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.247408"
                                 y3="1.003436"
                                 z3="0.055909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.074266"
                                 y3="-3.018956"
                                 z3="-0.817215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.168814"
                                 y3="2.305878"
                                 z3="0.323221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.445343"
                                 y3="0.715862"
                                 z3="-1.319251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.372243"
                                 y3="1.287196"
                                 z3="0.873044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.746309"
                                 y3="0.704564"
                                 z3="-1.86544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.674957"
                                 y3="1.253445"
                                 z3="0.33374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.530512"
                                 y3="-3.445761"
                                 z3="-0.64745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.645307"
                                 y3="2.680693"
                                 z3="0.231043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.865785"
                                 y3="0.963384"
                                 z3="-1.038782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.572916"
                                 y3="2.010015"
                                 z3="0.638106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.405502"
                                 y3="-2.638481"
                                 z3="-1.203785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.765625"
                                 y3="-3.054313"
                                 z3="-1.88307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.392101"
                                 y3="-3.667533"
                                 z3="-0.228893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.535859"
                                 y3="3.008576"
                                 z3="-0.256318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.816049"
                                 y3="2.301312"
                                 z3="1.374539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.578472"
                                 y3="0.517184"
                                 z3="-1.958399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.200651"
                                 y3="1.539112"
                                 z3="1.924856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.879886"
                                 y3="-2.449954"
                                 z3="-1.623977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.718935"
                                 y3="-0.97522"
                                 z3="-1.154962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.889725"
                                 y3="0.499572"
                                 z3="-2.932616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.538879"
                                 y3="1.460082"
                                 z3="0.97548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.669418"
                                 y3="-4.479641"
                                 z3="-1.013208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.824871"
                                 y3="-3.405232"
                                 z3="0.41485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.198031"
                                 y3="-2.774884"
                                 z3="-1.214339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.803031"
                                 y3="3.694125"
                                 z3="0.642367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.9865"
                                 y3="2.674383"
                                 z3="-0.81858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.265916"
                                 y3="1.971783"
                                 z3="0.805816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.876877"
                                 y3="0.947723"
                                 z3="-1.462112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.18679999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO3/c1-3-20-15-11-14(18)16(21-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,17,18,15,16,8,10,12,5,9,6,7,11,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOO1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s4s7;s6s9;s3s5;s11;s1;s2;s12;s12;s15;s16;s13;s14;s17s18;s8;s10;s13;s13;s14;s14;s15;s16;s4;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.638639 0.000000 4.102532 5.163883 0.000000 4.929562 2.661716 6.395072 0.000000 2.412103 3.798696 2.395851 4.253776 0.000000 1.402023 4.239461 3.675146 3.746315 1.429644 0.000000 4.229925 1.413116 4.197745 2.421481 2.467068 2.831280 0.000000 3.706239 2.503696 2.821023 3.698985 1.427150 2.445260 1.395083 0.000000 3.758308 2.384041 5.055125 1.385183 2.869504 2.462746 1.434159 2.452099 0.000000 2.469788 3.692837 4.825545 2.461456 2.472467 1.415901 2.453681 2.816770 1.417263 0.000000 2.935480 4.983972 1.278679 5.740432 1.492293 2.601178 3.787887 2.480787 4.357903 3.878584 0.000000 2.948448 6.281712 2.396346 6.729306 2.618322 3.216554 5.024536 3.813540 5.363061 4.600166 1.504767 0.000000 1.474035 6.489425 5.565553 5.174780 3.768151 2.476781 5.139365 4.919806 4.292194 2.875638 4.409235 4.279982 0.000000 6.518154 1.474791 5.031042 4.135939 4.340776 5.156450 2.463826 2.913739 3.738891 4.914772 5.186659 6.552535 7.559387 0.000000 2.941327 6.565905 3.627039 6.687036 3.112202 3.319980 5.294926 4.297330 5.411596 4.548533 2.557417 1.418782 4.010082 6.998067 0.000000 3.957641 7.490218 2.863036 8.035643 3.851700 4.451047 6.269354 4.988942 6.659085 5.864012 2.513980 1.418973 5.165329 7.629388 2.447800 0.000000 3.934672 7.945226 4.787643 7.946836 4.512475 4.585171 6.682408 5.705798 6.719644 5.766413 3.845553 2.455119 4.701403 8.366816 1.411015 2.824656 0.000000 4.731690 8.726227 4.242169 9.107029 5.049365 5.453784 7.478082 6.244569 7.756150 6.845527 3.817710 2.456153 5.704655 8.906178 2.827110 1.410337 2.449500 0.000000 2.404545 7.905341 6.154766 6.701123 4.803932 3.731623 6.522397 6.108113 5.784012 4.371442 5.040318 4.513338 1.526969 8.882822 4.216358 5.041953 4.492979 5.257748 0.000000 7.928780 2.415511 6.516253 4.788085 5.834326 6.543218 3.738838 4.411789 4.788755 6.106278 6.712529 8.070862 8.873416 1.526111 8.468919 9.147142 9.823583 10.418994 10.254229 0.000000 4.725260 8.928638 5.039226 9.071306 5.319483 5.512435 7.658330 6.547817 7.785614 6.807236 4.340407 2.838283 5.503066 9.234789 2.449177 2.447570 1.415478 1.415757 5.004718 10.725887 0.000000 4.553554 2.813807 2.454644 4.598217 2.148214 3.417544 2.180160 1.093816 3.457600 3.909545 2.598155 3.993373 5.866522 2.631611 4.653223 5.003225 6.022134 6.300869 6.946673 4.147274 6.735300 0.000000 2.738077 4.547651 5.793486 2.699432 3.467074 2.187300 3.440031 3.910302 2.164792 1.094016 4.781500 5.309815 2.538395 5.866373 5.108224 6.523113 6.176965 7.381264 4.056281 6.951855 7.233927 5.002910 0.000000 2.122254 6.458046 6.120100 4.917513 4.102215 2.762705 5.171891 5.124949 4.188729 2.832824 4.896823 4.735045 1.110206 7.612362 4.165761 5.765355 4.797285 6.225263 2.189706 8.857755 5.802243 6.121480 2.312604 0.000000 2.120236 6.391804 5.944765 4.870863 4.105392 2.773155 5.119380 5.085463 4.147141 2.815009 4.904371 5.034007 1.110011 7.535809 4.961737 5.885988 5.748411 6.547934 2.190245 8.772788 6.489619 6.070217 2.289266 1.803292 0.000000 6.479425 2.115989 4.723515 4.637306 4.201981 5.163352 2.740239 2.847091 4.073703 5.107624 4.876643 6.128968 7.609139 1.109181 6.493161 7.208362 7.805621 8.417016 8.866358 2.189703 8.682320 2.377028 6.109449 7.609712 7.745970 0.000000 6.434328 2.116038 4.521836 4.621503 4.212312 5.147470 2.733474 2.850535 4.058011 5.083811 4.885531 6.339462 7.551438 1.108934 6.998227 7.276776 8.380712 8.618496 8.797507 2.190365 9.109798 2.378830 6.071248 7.764436 7.477074 1.799562 0.000000 2.767443 5.878881 3.941265 5.848793 2.800499 2.842286 4.636867 3.843972 4.649685 3.855522 2.775059 2.177465 3.749775 6.437120 1.095193 3.439128 2.177905 3.922270 4.281343 7.852223 3.442560 4.347600 4.408148 3.663603 4.680868 5.938055 6.587294 0.000000 4.475182 7.568046 2.572193 8.314699 4.101687 4.851279 6.420554 5.093995 6.934208 6.243483 2.683359 2.165314 5.728564 7.580381 3.431102 1.095086 3.919255 2.187883 5.649319 9.078721 3.447794 4.966328 6.961129 6.444316 6.295692 7.231695 7.079398 4.330759 0.000000 5.100864 3.674035 7.132439 1.014947 4.883714 4.110272 3.357608 4.544261 2.102883 2.706038 6.372629 7.231297 5.051559 5.147135 7.079814 8.531986 8.256400 9.525395 6.560369 5.734226 9.406386 5.507309 2.516879 4.691817 4.656032 5.637765 5.618692 6.221689 8.867969 0.000000 5.800888 2.241243 6.748693 1.017429 4.799048 4.534104 2.576365 3.965789 2.071995 3.362692 6.243447 7.342426 6.152407 3.640503 7.362990 8.642829 8.659492 9.768745 7.675651 4.018069 9.779496 4.692990 3.707784 5.910429 5.850542 4.251807 4.236654 6.521512 8.861545 1.760346 0.000000 4.451050 8.374174 5.735806 8.183629 5.179080 5.085472 7.143771 6.310001 7.058489 6.098984 4.729332 3.447081 4.978129 8.877120 2.176228 3.920611 1.096109 3.442963 4.757636 10.280217 2.180464 6.698652 6.393408 4.846818 6.075217 8.282329 9.009817 2.508246 5.015027 8.413031 8.913142 0.000000 5.657003 9.656392 4.916170 10.101506 5.993128 6.425734 8.427518 7.158626 8.741483 7.829016 4.688786 3.447886 6.573303 9.766274 3.922960 2.175935 3.443101 1.095851 5.979253 11.275198 2.181058 7.141000 8.352954 7.164846 7.364256 9.287951 9.401149 5.018120 2.524851 10.524196 10.756032 4.349196 0.000000 3.379170 8.655993 7.244267 7.174209 5.790207 4.607467 7.310717 7.035407 6.419142 5.009346 6.124259 5.602253 2.171756 9.725776 5.209330 6.108054 5.363019 6.221313 1.105433 11.043242 5.869515 7.927160 4.475619 2.532321 2.541819 9.754575 9.682146 5.201135 6.718617 6.883753 8.178559 5.474106 6.889775 0.000000 2.658946 8.145597 5.915066 7.139659 4.900403 4.000468 6.760113 6.226670 6.151134 4.785432 4.945885 4.460791 2.175273 9.029773 4.487155 4.746413 4.789488 5.013249 1.103073 10.431500 5.036187 6.979633 4.593903 3.105491 2.530134 9.057940 8.808375 4.750912 5.183422 7.072704 8.079497 5.252327 5.599234 1.793842 0.000000 2.646070 8.187115 6.066864 7.168854 4.880520 3.980988 6.788744 6.243336 6.172773 4.790302 4.916027 4.097916 2.174317 9.080123 3.572514 4.570340 3.582052 4.561282 1.103187 10.490809 4.097178 7.006336 4.605565 2.538086 3.105023 8.928129 9.037000 3.743569 5.335271 7.097203 8.119154 3.762044 5.311291 1.796130 1.786293 0.000000 8.682000 3.385427 6.780449 5.866512 6.460075 7.324200 4.599881 5.038745 5.767430 7.029049 7.150166 8.508426 9.720754 2.167890 8.986305 9.488528 10.315836 10.762918 11.049414 1.105038 11.140325 4.553034 7.927701 9.750205 9.660888 2.533314 2.534581 8.446510 9.346398 6.825285 5.119418 10.813658 11.564637 11.888388 11.175568 11.238975 0.000000 8.209309 2.673096 7.130666 4.715157 6.216998 6.811080 4.018537 4.835729 4.897649 6.252687 7.182754 8.447132 9.070200 2.177955 8.670782 9.611033 9.985173 10.817281 10.489277 1.103703 10.988544 4.695002 7.025699 8.918648 9.014110 2.536428 3.108024 7.948679 9.655000 5.598689 3.878076 10.331446 11.727214 11.231334 10.776053 10.686756 1.791061 0.000000 8.174977 2.673986 6.999505 4.701150 6.224700 6.800144 4.014881 4.838369 4.885936 6.234597 7.189266 8.600973 9.023302 2.177695 9.054241 9.662675 10.439641 10.974587 10.432589 1.103663 11.328468 4.696151 6.994044 9.051758 8.786450 3.107455 2.536510 8.443410 9.542292 5.581110 3.862982 10.921553 11.817098 11.170045 10.569179 10.778598 1.790933 1.791754 0.000000 5.648502 9.979020 6.107239 10.044377 6.394547 6.514469 8.709900 7.624172 8.787955 7.769967 5.436379 3.934531 6.262229 10.293100 3.442324 3.441132 2.181999 2.182467 5.582520 11.774153 1.096248 7.812733 8.121615 6.505259 7.273526 9.710852 10.189780 4.348327 4.357003 10.332707 10.773267 2.512368 2.513684 6.320252 5.637902 4.592974 12.181618 12.005632 12.395145 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H19NO3</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="-1.271619"
                                 y3="1.549494"
                                 z3="-0.456533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.028332"
                                 y3="-0.25496"
                                 z3="0.213329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.443024"
                                 y3="-2.391727"
                                 z3="-1.238185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.507903"
                                 y3="2.344482"
                                 z3="0.451619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.264987"
                                 y3="-0.30335"
                                 z3="-0.301433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.035667"
                                 y3="1.105032"
                                 z3="-0.213377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.670842"
                                 y3="0.106328"
                                 z3="0.059744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.611012"
                                 y3="-0.765037"
                                 z3="-0.192724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.430239"
                                 y3="1.514014"
                                 z3="0.191444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.106658"
                                 y3="1.996664"
                                 z3="0.037118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.769566"
                                 y3="-1.339707"
                                 z3="-0.588844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.171624"
                                 y3="-1.229191"
                                 z3="-0.053733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.557624"
                                 y3="2.993668"
                                 z3="-0.383448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.364039"
                                 y3="-1.683499"
                                 z3="0.066398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.457592"
                                 y3="-0.588081"
                                 z3="1.179207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.218542"
                                 y3="-1.883329"
                                 z3="-0.753411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.769373"
                                 y3="-0.594493"
                                 z3="1.698969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.534665"
                                 y3="-1.870654"
                                 z3="-0.246742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.048895"
                                 y3="3.155067"
                                 z3="-0.669274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.871709"
                                 y3="-1.815152"
                                 z3="0.262899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.813807"
                                 y3="-1.226992"
                                 z3="0.982951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.765704"
                                 y3="-1.840334"
                                 z3="-0.320165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.933693"
                                 y3="3.0753"
                                 z3="0.096259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.297355"
                                 y3="3.374472"
                                 z3="0.626405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.941945"
                                 y3="3.531159"
                                 z3="-1.134558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.804395"
                                 y3="-2.268267"
                                 z3="0.824769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.054371"
                                 y3="-2.028161"
                                 z3="-0.941097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.64857"
                                 y3="-0.100234"
                                 z3="1.733226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.975706"
                                 y3="-2.401307"
                                 z3="-1.68719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.393806"
                                 y3="3.347933"
                                 z3="0.552547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.432197"
                                 y3="1.926637"
                                 z3="0.530658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.978871"
                                 y3="-0.112845"
                                 z3="2.66104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.339645"
                                 y3="-2.3664"
                                 z3="-0.800937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.333011"
                                 y3="4.222165"
                                 z3="-0.618653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.294485"
                                 y3="2.772287"
                                 z3="-1.674229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.646379"
                                 y3="2.592228"
                                 z3="0.067779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.173612"
                                 y3="-2.87342"
                                 z3="0.162739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.168582"
                                 y3="-1.462208"
                                 z3="1.265624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.418139"
                                 y3="-1.224773"
                                 z3="-0.492707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.83414"
                                 y3="-1.225782"
                                 z3="1.3838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.18679999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO3/c1-3-20-15-11-14(18)16(21-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,17,18,15,16,8,10,12,5,9,6,7,11,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOO1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s4s7;s6s9;s3s5;s11;s1;s2;s12;s12;s15;s16;s13;s14;s17s18;s8;s10;s13;s13;s14;s14;s15;s16;s4;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4972507 0.1767825 0.1406796</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= 13530 NPrTT= 69133 LenC2= 11700 LenP2D= 36837.</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= 248 RedAO= T EigKep= 2.52D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 238 239 239 239 239 MxSgAt= 40 MxSgA2= 40.</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">-938.052570979279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.053019049293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000448070014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.220752593646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167733544353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-937.619519198352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.601233395294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.369806322484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.750287124131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.407588752429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037782429946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411548057667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003959305238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411802381952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254324284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411904440701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102058749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411924577972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020137271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411927477579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002899607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411926471887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001005692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411928035023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001563136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411928130299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411928201582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411928206697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411928207048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411928207079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-938.411928207106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-938.411928207</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.337482314522e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.407489737652e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.925894786914e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484606144.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      208018 IEndB=      208018 NGot=  2818572288 MDV=  2341685145</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2341685145 LenY=  2341623200</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=  30876 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 2818571636 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=484409956.</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= 30876 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 7.42D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.26D+02 3.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.11D-01 6.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.66D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.75D-08 2.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.36D-12 2.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.72D-15 3.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.66D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 572 with 123 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 220.81 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">318.957 21.326 207.319 2.196 23.525 136.144</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">552.406 78.009 429.025 13.981 99.289 267.396</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">PT3055S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 21:40:12 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.78940 -18.78574 -18.72656 -14.01417 -9.96633 -9.96542 -9.95919 -9.95635 -9.95507 -9.95343 -9.90319 -9.90318 -9.90267 -9.90133 -9.90092 -9.89995 -9.89963 -9.89858 -9.89552 -9.89534 -9.89042 -0.96445 -0.96328 -0.91903 -0.84740 -0.76857 -0.76471 -0.71093 -0.69462 -0.68518 -0.67173 -0.66621 -0.64757 -0.59485 -0.57821 -0.56420 -0.54646 -0.53571 -0.53129 -0.49948 -0.48614 -0.48569 -0.46809 -0.44837 -0.42951 -0.42817 -0.42424 -0.41628 -0.39816 -0.39387 -0.38915 -0.37566 -0.36652 -0.36408 -0.36230 -0.35111 -0.34716 -0.34384 -0.33979 -0.33763 -0.33009 -0.32314 -0.31781 -0.30774 -0.30177 -0.29311 -0.29030 -0.28470 -0.27788 -0.27341 -0.23705 -0.21807 -0.21443 -0.19687 -0.18074 -0.16324</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.07785 -0.02840 -0.02751 -0.01485 0.02601 0.04184 0.05581 0.07575 0.08479 0.08524 0.09517 0.10212 0.10802 0.10983 0.11854 0.12660 0.13654 0.13767 0.14416 0.14799 0.15592 0.15895 0.16121 0.16228 0.16674 0.16886 0.17448 0.17663 0.18300 0.18568 0.19807 0.20321 0.20976 0.21479 0.21882 0.22339 0.22930 0.24303 0.25320 0.25753 0.26428 0.26615 0.26737 0.27472 0.27629 0.28202 0.28575 0.29267 0.30063 0.30365 0.31117 0.31284 0.32024 0.32757 0.33734 0.34194 0.35232 0.35702 0.36663 0.36990 0.37160 0.37926 0.38315 0.38748 0.39858 0.40107 0.40906 0.41041 0.41395 0.41725 0.42147 0.42718 0.43126 0.44032 0.44788 0.45230 0.45931 0.46419 0.48363 0.49181 0.50482 0.51482 0.52183 0.53018 0.53660 0.54440 0.55949 0.56540 0.57769 0.59424 0.60861 0.61803 0.63831 0.64185 0.65185 0.66943 0.68627 0.69019 0.71964 0.72622 0.75485 0.79402 0.80118 0.81466 0.82857 0.83613 0.85421 0.87355 0.87915 0.88504 0.89896 0.91341 0.92212 0.92404 0.94723 0.96088 0.96284 0.97669 0.99974 1.01196 1.01810 1.04376 1.05049 1.06169 1.07101 1.07474 1.07964 1.08317 1.08924 1.09688 1.10272 1.11724 1.13689 1.14660 1.16550 1.19130 1.19965 1.21891 1.25579 1.27739 1.28106 1.29030 1.29575 1.33925 1.38900 1.42634 1.49257 1.51219 1.68691 1.79398 1.84983 22.26938 22.42232 22.50269 22.50394 22.53440 22.56686 22.57403 22.61848 22.62786 22.63476 22.63965 22.68447 22.69478 22.70868 22.73645 22.78598 22.80987 31.49208 41.56283 41.57124 41.59099</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.260002 -0.311007 -0.251569 -0.676790 0.180357 0.250415 0.197845 -0.493986 0.330750 -0.563758 -0.004611 0.361828 -0.243340 -0.228964 -0.352531 -0.371835 -0.252465 -0.239742 -0.684833 -0.691907 -0.238492 0.287251 0.240110 0.201535 0.207822 0.212094 0.217285 0.245030 0.265246 0.304653 0.342015 0.224291 0.225489 0.202262 0.234642 0.240345 0.213636 0.227208 0.227975 0.225749</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.260002 -0.311007 -0.251569 -0.030122 0.180357 0.250415 0.197845 -0.206735 0.330750 -0.323648 -0.004611 0.361828 0.166017 0.200414 -0.107501 -0.106589 -0.028174 -0.014253 -0.007584 -0.023088 -0.012743</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">8.79643786e-01 1.93520789e+00 8.07802629e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.18956858e+02 2.13261240e+01 2.07319231e+02 2.19638085e+00 2.35250548e+01 1.36143773e+02</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">-6.9824 -5.6641 -2.1120 -0.0006 -0.0004 0.0007 29.6294 32.9910 42.6641</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">29.5972 32.9740 42.6496 57.7550 79.4886 97.4046 100.8531 104.7358 111.5055 124.4029 168.1309 192.3074 205.4721 243.3121 243.8061 247.5525 251.0596 265.3931 309.1209 331.9752 357.2391 372.5297 397.1049 405.2608 418.6565 446.1476 448.5392 512.2313 526.7279 546.3550 590.4091 613.2840 620.6302 666.8018 670.5909 698.4820 713.6841 722.0719 736.4764 776.9591 804.2260 817.2686 823.6583 839.2655 855.3465 870.8918 886.7950 899.5735 937.3145 949.2661 981.2911 990.0953 996.3975 1024.1725 1031.6348 1041.1895 1054.1744 1080.2607 1111.5316 1115.8893 1116.4515 1133.6509 1139.0022 1170.4355 1179.9551 1183.6823 1187.9895 1255.0259 1260.9228 1261.3935 1275.6978 1313.6175 1323.8714 1359.2714 1373.6778 1383.6371 1398.1359 1398.8079 1415.5123 1428.8686 1435.9998 1459.4562 1462.8005 1477.0386 1478.1652 1478.8357 1489.6645 1490.6143 1509.3091 1530.0727 1578.0620 1588.9176 1607.2832 1608.8387 1634.5492 2946.9062 2961.2361 2994.9465 2996.9260 3004.6292 3018.7024 3093.2231 3094.4132 3101.2337 3107.2232 3120.1432 3131.7826 3144.9991 3153.5647 3154.5239 3164.0233 3165.0212 3555.2718 3705.0598</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">5.4485 3.5969 4.2944 3.9788 3.6746 3.4918 3.1620 2.0384 2.0442 4.4317 5.5007 5.1173 4.6050 1.2565 1.4004 3.2270 3.8460 3.9985 3.1614 4.7730 3.3888 1.7326 4.2862 2.9096 3.6889 2.7764 4.5040 4.0554 1.1081 5.3300 6.7549 6.2647 5.6769 5.6795 5.6216 1.9251 3.0359 4.3805 2.2484 3.8639 2.5889 1.5030 1.1687 1.3693 1.2499 2.8911 1.6722 2.9252 1.5037 3.4732 1.3960 5.9801 1.3311 2.3215 2.5769 2.9057 1.5567 1.5897 3.8510 2.3047 2.1884 1.4305 1.4493 1.0554 2.2070 1.2537 3.6167 2.7450 1.1472 1.1364 1.6457 1.3773 3.8280 1.3905 1.3576 9.0657 1.3054 1.2838 3.6695 2.9968 3.7083 1.0396 1.0407 1.3090 1.6803 1.0526 1.1034 1.0833 10.8366 3.8084 7.4478 6.2719 3.0837 2.1537 2.8952 1.0550 1.0558 1.0360 1.0363 1.1074 1.1075 1.0989 1.0990 1.1014 1.1013 1.0846 1.0882 1.0927 1.0901 1.0961 1.0909 1.1002 1.0446 1.1043</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0028 0.0023 0.0046 0.0078 0.0137 0.0195 0.0189 0.0132 0.0150 0.0404 0.0916 0.1115 0.1145 0.0438 0.0490 0.1165 0.1428 0.1659 0.1780 0.3099 0.2548 0.1417 0.3982 0.2815 0.3809 0.3256 0.5339 0.6269 0.1811 0.9374 1.3873 1.3883 1.2883 1.4878 1.4895 0.5534 0.9111 1.3456 0.7185 1.3743 0.9865 0.5915 0.4672 0.5683 0.5388 1.2919 0.7748 1.3947 0.7783 1.8440 0.7920 3.4539 0.7786 1.4347 1.6158 1.8559 1.0192 1.0930 2.8033 1.6908 1.6071 1.0832 1.1078 0.8518 1.8104 1.0349 3.0074 2.5474 1.0746 1.0653 1.5780 1.4003 3.9529 1.5137 1.5094 10.2258 1.5034 1.4800 4.3320 3.6049 4.5054 1.3046 1.3120 1.6826 2.1631 1.3563 1.4427 1.4182 14.5446 5.2531 10.9276 9.3293 4.6936 3.2844 4.5574 5.3979 5.4550 5.4750 5.4838 5.8904 5.9460 6.1948 6.1999 6.2413 6.2645 6.2211 6.2883 6.3677 6.3872 6.4267 6.4348 6.4932 7.7793 8.9314</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">3.7534 0.4142 0.2974 0.9270 1.2783 1.7939 2.8906 3.0934 1.0907 1.9570 5.2837 0.4321 1.0297 0.0484 0.7623 2.7334 3.1045 0.2738 1.3929 3.8740 25.2342 99.8117 7.6008 1.2923 46.5612 0.9747 4.4209 12.5569 109.0158 2.1348 23.5967 0.2035 3.9943 1.6924 31.2309 36.0957 31.0583 4.3099 32.2894 31.1153 21.2862 45.9658 2.2294 8.9031 1.6740 5.3359 11.1735 57.0198 9.7227 34.0967 1.7699 0.6502 1.1251 10.2598 57.9008 106.8201 3.6458 15.7556 7.0330 3.5459 0.6381 4.4108 4.6476 0.1477 338.6813 44.0599 80.2439 30.7877 0.1097 0.7240 263.5493 8.0161 391.3548 35.3544 15.7680 2.9987 51.9277 2.5090 11.9256 36.9786 136.0939 12.6014 12.1377 28.9369 9.5278 5.5440 14.4862 2.1560 226.1945 143.0781 53.5974 17.7351 13.2089 19.0554 468.7320 48.8310 28.0744 28.2168 22.5999 35.4941 28.9416 26.0509 29.3678 37.8839 27.2713 0.3271 8.5749 29.2008 14.5668 24.9538 15.5739 18.4496 147.2285 38.0668</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.00 -0.03 0.09 0.03 0.02 -0.03 0.06 -0.11 0.25 0.02 0.02 -0.07 0.01 -0.03 0.11 0.01 -0.03 0.07 0.02 0.00 0.03 0.02 -0.02 0.10 0.02 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.05 0.15 -0.02 -0.01 0.04 0.00 -0.03 0.04 0.05 0.03 -0.08 -0.10 0.03 -0.01 0.03 0.00 -0.03 -0.15 0.08 -0.12 -0.02 0.05 -0.15 0.00 -0.04 0.06 0.07 0.06 -0.23 -0.11 0.09 -0.19 0.02 -0.02 0.13 0.00 -0.01 -0.01 0.02 0.00 0.02 -0.01 -0.06 0.01 0.14 0.00 -0.04 -0.04 0.04 -0.06 -0.14 0.03 0.05 0.09 -0.04 0.00 0.01 0.02 -0.10 0.02 0.03 -0.09 -0.22 0.12 -0.15 0.02 0.06 -0.21 0.00 -0.04 0.03 -0.02 -0.08 0.07 0.01 -0.02 0.08 0.09 0.07 -0.27 0.16 0.05 -0.25 -0.01 0.08 -0.27 -0.14 0.14 -0.28 0.00 0.01 0.00 -0.01 -0.01 0.05 -0.01 0.02 -0.02 -0.02 -0.02 0.17 -0.01 0.00 0.03 -0.01 0.00 0.04 -0.01 -0.01 0.06 -0.01 0.00 0.03 -0.02 -0.01 0.11 -0.01 0.00 0.10 -0.01 0.01 0.01 -0.01 0.00 0.02 0.03 0.02 -0.11 0.00 0.01 -0.11 0.00 0.01 0.01 0.00 -0.03 0.04 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                  <atom elementType="H"
                        id="a22"
                        x3="1.572916"
                        y3="2.010015"
                        z3="0.638106"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.405502"
                        y3="-2.638481"
                        z3="-1.203785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.765625"
                        y3="-3.054313"
                        z3="-1.88307"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.392101"
                        y3="-3.667533"
                        z3="-0.228893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.535859"
                        y3="3.008576"
                        z3="-0.256318"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.816049"
                        y3="2.301312"
                        z3="1.374539"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.578472"
                        y3="0.517184"
                        z3="-1.958399"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.200651"
                        y3="1.539112"
                        z3="1.924856"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.879886"
                        y3="-2.449954"
                        z3="-1.623977"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.718935"
                        y3="-0.97522"
                        z3="-1.154962"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.889725"
                        y3="0.499572"
                        z3="-2.932616"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.538879"
                        y3="1.460082"
                        z3="0.97548"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.669418"
                        y3="-4.479641"
                        z3="-1.013208"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.824871"
                        y3="-3.405232"
                        z3="0.41485"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.198031"
                        y3="-2.774884"
                        z3="-1.214339"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.803031"
                        y3="3.694125"
                        z3="0.642367"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.9865"
                        y3="2.674383"
                        z3="-0.81858"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.265916"
                        y3="1.971783"
                        z3="0.805816"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.876877"
                        y3="0.947723"
                        z3="-1.462112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.18679999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19NO3/c1-3-20-15-11-14(18)16(21-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,17,18,15,16,8,10,12,5,9,6,7,11,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OOO1NC3C3C3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s4s7;s6s9;s3s5;s11;s1;s2;s12;s12;s15;s16;s13;s14;s17s18;s8;s10;s13;s13;s14;s14;s15;s16;s4;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
