<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028802</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-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="-1.0059"
                        y3="0.0198"
                        z3="-2.2236"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.5319"
                        y3="2.9080"
                        z3="-0.3320"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.3152"
                        y3="-1.8470"
                        z3="-0.1342"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.1396"
                        y3="-0.3928"
                        z3="-0.3728"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7382"
                        y3="-0.3929"
                        z3="0.0655"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8990"
                        y3="0.4965"
                        z3="-0.8793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.9318"
                        y3="-1.2866"
                        z3="0.4536"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5763"
                        y3="0.5209"
                        z3="-0.5407"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6975"
                        y3="0.0897"
                        z3="1.5167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2081"
                        y3="1.7260"
                        z3="-0.2858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3977"
                        y3="-2.7127"
                        z3="0.3531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.3929"
                        y3="-1.2170"
                        z3="0.0208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2643"
                        y3="-0.6802"
                        z3="-0.4949"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6244"
                        y3="-0.6752"
                        z3="-0.1852"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5681"
                        y3="1.7309"
                        z3="0.0238"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2763"
                        y3="0.5302"
                        z3="0.0742"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5007"
                        y3="3.6837"
                        z3="0.8644"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5875"
                        y3="-3.0136"
                        z3="0.2469"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.7792"
                        y3="4.4914"
                        z3="0.8951"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5290"
                        y3="-3.9792"
                        z3="0.9346"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3258"
                        y3="-1.4027"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3169"
                        y3="1.5099"
                        z3="-0.8786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5177"
                        y3="0.5532"
                        z3="-0.3266"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.9452"
                        y3="-0.9819"
                        z3="1.5049"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.0564"
                        y3="-0.6623"
                        z3="2.2258"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2718"
                        y3="1.0127"
                        z3="1.6584"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.6711"
                        y3="0.3070"
                        z3="1.8315"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.4772"
                        y3="-2.8622"
                        z3="0.9258"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.2187"
                        y3="-3.0093"
                        z3="-0.6869"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.1266"
                        y3="-3.4203"
                        z3="0.7661"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.7850"
                        y3="-0.1980"
                        z3="0.1151"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.0153"
                        y3="-1.8686"
                        z3="0.6439"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.5177"
                        y3="-1.5324"
                        z3="-1.0214"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.7511"
                        y3="-1.6030"
                        z3="-0.7448"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.9530"
                        y3="-0.0313"
                        z3="-2.4385"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0918"
                        y3="2.6625"
                        z3="0.2197"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.3360"
                        y3="0.5402"
                        z3="0.3145"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.3653"
                        y3="4.3561"
                        z3="0.8756"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.5411"
                        y3="3.0395"
                        z3="1.7516"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.1652"
                        y3="-3.4831"
                        z3="-0.6485"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.7819"
                        y3="-2.7798"
                        z3="0.9544"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.6519"
                        y3="3.8302"
                        z3="0.8694"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.8466"
                        y3="5.1413"
                        z3="0.0164"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.8307"
                        y3="5.1090"
                        z3="1.7961"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.0054"
                        y3="-4.8922"
                        z3="1.2316"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.3579"
                        y3="-4.2477"
                        z3="0.2714"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.9705"
                        y3="-3.5193"
                        z3="1.8250"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <formula concise="C 16 H 27 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H27NO3/c1-6-19-13-8-9-15(20-7-2)14(10-13)16(18)12(5)17-11(3)4/h8-12,16-18H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,11,12,9,18,17,16,15,13,7,5,14,8,10,6,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:47OOONCCCC3CC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s2s8;s7;s7;s8;s3s13;s10;s14s15;s2;s3;s17;s18;s5;s6;s4;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/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-21052.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=000028802.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000028802</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 14 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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 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="47">0 0 0 2 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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="47">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 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">6 35 10 17 14 18 5 7 23 6 9 21 8 22 11 12 24 10 13 25 26 27 15 28 29 30 31 32 33 14 34 16 16 36 37 19 38 39 20 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4303 0.9725 1.3625 1.4262 1.3612 1.4268 1.4683 1.4524 1.0198 1.5453 1.5299 1.0928 1.5139 1.0962 1.5261 1.5254 1.0946 1.3843 1.3849 1.0941 1.0963 1.0954 1.3948 1.0944 1.0962 1.0966 1.0959 1.0955 1.096 1.3949 1.0851 1.3947 1.3949 1.0865 1.0866 1.5138 1.0953 1.0972 1.5138 1.0957 1.0974 1.0952 1.095 1.0936 1.0936 1.095 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">6 10 14 5 5 7 4 4 4 6 6 9 1 1 1 5 5 8 4 4 4 11 11 12 6 6 10 5 5 5 25 25 26 2 2 8 7 7 7 28 28 29 7 7 7 31 31 32 8 8 14 3 3 13 10 10 16 14 14 15 2 2 2 19 19 38 3 3 3 20 20 40 17 17 17 42 42 43 18 18 18 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">35 17 18 7 23 23 6 9 21 9 21 21 5 8 22 8 22 22 11 12 24 12 24 24 10 13 13 25 26 27 26 27 27 8 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 13 16 16 16 36 36 15 37 37 19 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">107.3364 117.016 117.0673 110.5299 109.9008 110.0512 109.6191 107.9699 110.0087 112.5788 106.8499 109.8112 110.0125 106.7636 106.2733 113.6884 108.9451 110.8841 110.2858 109.4466 112.4479 111.0484 109.1253 104.3628 119.9987 118.5246 121.4767 112.9063 111.9786 111.1076 108.8479 104.9194 106.661 121.4958 119.2339 119.2703 112.8024 111.8676 110.2149 108.7948 105.8931 106.9334 111.1437 110.8333 111.4523 107.5075 107.9786 107.7573 119.2487 119.6687 121.02 120.0033 119.9883 120.0084 120.0021 120.8642 119.1316 119.9939 120.3244 119.6817 109.0089 108.977 110.9889 109.8552 109.1489 108.8507 109.0059 109.1872 111.8653 109.7322 107.4326 109.5862 110.5566 110.6374 110.9693 106.8845 108.8304 108.8486 110.9845 110.6133 110.6234 108.7969 108.8338 106.8725</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">35 35 35 17 17 10 10 10 18 18 14 14 14 7 7 7 23 23 23 5 5 5 23 23 23 4 4 4 9 9 9 21 21 21 4 4 4 6 6 6 21 21 21 1 1 5 5 22 22 4 4 4 12 12 12 24 24 24 4 4 4 11 11 11 24 24 24 6 6 13 13 6 6 10 10 2 2 8 8 8 8 34 34 3 3 13 13 10 10 36 36 2 2 2 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">6 6 6 10 10 17 17 17 14 14 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">5 8 22 8 15 19 38 39 13 16 20 40 41 6 9 21 6 9 21 11 12 24 11 12 24 1 8 22 1 8 22 1 8 22 25 26 27 25 26 27 25 26 27 10 13 10 13 10 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 15 2 15 14 34 14 34 16 36 16 36 3 16 3 16 15 37 15 37 14 37 14 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">54.0959 177.8941 -63.6964 120.0713 -60.0072 -150.6031 89.5061 -30.3538 -29.9064 149.9984 -150.6047 89.5305 -31.9427 176.5814 -60.453 59.3683 -61.7552 61.2105 -178.9683 -60.2405 177.3086 61.8089 178.1849 55.7339 -59.7657 -58.1717 -177.8409 57.9531 -178.3668 61.964 -62.242 61.0052 -58.6641 177.13 74.1271 -49.1532 -168.3105 -164.7313 71.9884 -47.1689 -45.8187 -169.0989 71.7437 115.2015 -64.7724 -123.3015 56.7246 -0.1498 179.8763 75.8538 -47.1926 -166.0234 -162.6417 74.3119 -44.5188 -48.1366 -171.183 69.9862 -59.3616 -178.8518 61.1389 178.6439 59.1536 -60.8556 61.1969 -58.2933 -178.3026 -0.0365 -179.958 179.9366 0.0151 179.9615 2.8087 -0.012 -177.1648 -179.9367 -0.4705 -0.0135 179.4528 179.912 0.0072 -2.9749 177.1204 -179.9106 0.1878 -0.0059 -179.9074 0.009 179.9112 -179.4665 0.4357 59.8241 -58.3857 -179.3194 179.1703 60.9605 -59.9732 -61.5524 -179.7622 59.3041 -179.39 -58.5276 59.6942 -59.8629 60.9996 179.2214 59.2093 -179.9282 -61.7064</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">250</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15225 NPrTT= 75967 LenC2= 13441 LenP2D= 41797.</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= 254 RedAO= T EigKep= 3.57D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 15 out of a maximum of 250</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="135">0.00174 0.00290 0.00330 0.00428 0.00455 0.00559 0.00595 0.00684 0.00871 0.00917 0.01202 0.01640 0.01752 0.01964 0.02153 0.02161 0.02166 0.02195 0.02217 0.02227 0.02249 0.02285 0.02623 0.02758 0.04117 0.04365 0.04810 0.05008 0.05442 0.05519 0.05532 0.05545 0.05553 0.05592 0.05634 0.05664 0.05680 0.05718 0.05745 0.05768 0.05771 0.05791 0.05844 0.06030 0.06208 0.06837 0.08385 0.11093 0.11180 0.12123 0.13528 0.13740 0.14968 0.15255 0.15965 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16010 0.16026 0.16051 0.16061 0.16138 0.16202 0.16744 0.17014 0.17770 0.17970 0.19591 0.20816 0.21485 0.22056 0.22456 0.22852 0.23535 0.24523 0.24664 0.25064 0.25347 0.27384 0.28837 0.29602 0.29840 0.30081 0.30777 0.30975 0.30985 0.32354 0.33710 0.33987 0.33992 0.34050 0.34072 0.34115 0.34133 0.34142 0.34149 0.34190 0.34199 0.34206 0.34233 0.34240 0.34244 0.34263 0.34312 0.34329 0.34353 0.34404 0.34440 0.34541 0.35124 0.35235 0.35358 0.35548 0.37180 0.38259 0.41255 0.41661 0.42966 0.43484 0.44306 0.44594 0.46305 0.46982 0.47816 0.48921 0.51968 0.53087 0.53793</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.61089063D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00168293 0.00000153 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000059 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">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 R42 R43 R44 R45 R46 R47 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000125 0.000018 0.005940 0.001683</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.739564e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">6 35 10 17 14 18 5 7 23 6 9 21 8 22 11 12 24 10 13 25 26 27 15 28 29 30 31 32 33 14 34 16 16 36 37 19 38 39 20 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4641 1.0163 1.416 1.4732 1.4089 1.4741 1.4975 1.4962 1.0315 1.5781 1.5398 1.1067 1.5211 1.1107 1.5441 1.5421 1.1164 1.4207 1.4134 1.1063 1.1067 1.1031 1.4177 1.1044 1.1051 1.1056 1.1071 1.1041 1.1058 1.4143 1.0933 1.4137 1.4085 1.0937 1.0942 1.5272 1.1098 1.1102 1.5266 1.1095 1.1102 1.1038 1.1034 1.1053 1.1054 1.1035 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-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 =    0.0001|-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|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">6 10 14 5 5 7 4 4 4 6 6 9 1 1 1 5 5 8 4 4 4 11 11 12 6 6 10 5 5 5 25 25 26 2 2 8 7 7 7 28 28 29 7 7 7 31 31 32 8 8 14 3 3 13 10 10 16 14 14 15 2 2 2 19 19 38 3 3 3 20 20 40 17 17 17 42 42 43 18 18 18 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">35 17 18 7 23 23 6 9 21 9 21 21 5 8 22 8 22 22 11 12 24 12 24 24 10 13 13 25 26 27 26 27 27 8 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 13 16 16 16 36 36 15 37 37 19 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">101.3718 117.6225 117.2923 117.0267 110.4308 110.7475 106.7009 113.1625 106.7373 113.7022 106.5208 109.5783 106.6743 109.3369 110.5581 112.7617 108.2212 109.2645 110.4008 108.6644 110.242 111.0576 108.2805 108.1701 121.5798 119.3303 119.0896 110.6121 110.6753 111.1721 108.6497 108.5151 107.1028 116.2363 123.5822 120.1815 111.6331 110.1363 110.4074 107.8781 107.9457 108.7448 111.4593 110.6587 110.206 107.8299 108.3434 108.237 120.7489 116.672 122.4996 124.4859 115.6864 119.8252 120.1838 120.9676 118.8482 119.9648 118.9705 121.0604 106.8917 109.507 109.6893 111.2741 111.0374 108.4238 106.8598 109.5154 109.5216 111.3645 111.2503 108.3077 110.6453 110.6385 110.1257 108.395 108.442 108.5261 110.1596 110.6088 110.659 108.5196 108.5582 108.2673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">35 35 35 17 17 10 10 10 18 18 14 14 14 7 7 7 23 23 23 5 5 5 23 23 23 4 4 4 9 9 9 21 21 21 4 4 4 6 6 6 21 21 21 1 1 5 5 22 22 4 4 4 12 12 12 24 24 24 4 4 4 11 11 11 24 24 24 6 6 13 13 6 6 10 10 2 2 8 8 8 8 34 34 3 3 13 13 10 10 36 36 2 2 2 38 38 38 39 39 39 3 3 3 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">6 6 6 10 10 17 17 17 14 14 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">5 8 22 8 15 19 38 39 13 16 20 40 41 6 9 21 6 9 21 11 12 24 11 12 24 1 8 22 1 8 22 1 8 22 25 26 27 25 26 27 25 26 27 10 13 10 13 10 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 15 2 15 14 34 14 34 16 36 16 36 3 16 3 16 15 37 15 37 14 37 14 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">30.9108 153.1284 -86.5374 -172.973 6.9889 175.9083 55.2542 -63.6192 1.3538 -178.0723 179.4012 58.6525 -59.9839 145.0099 -89.1981 31.4162 -87.0821 38.7099 159.3242 -77.1209 160.8561 42.4721 155.1242 33.1012 -85.2827 -40.1553 -160.1898 78.826 -165.6209 74.3446 -46.6396 73.586 -46.4485 -167.4328 57.8909 -62.5804 178.5219 179.8416 59.3703 -59.5274 -61.0963 178.4323 59.5347 148.1481 -31.635 -93.3621 86.8549 27.0256 -152.7575 56.4168 -63.3964 176.4969 177.0184 57.2052 -62.9015 -64.3548 175.8319 55.7253 -61.9945 178.0174 58.3372 176.3831 56.395 -63.2852 57.6898 -62.2983 178.0215 -0.5754 179.4613 179.2081 -0.7552 -179.4056 3.7574 0.8059 -176.031 -179.8411 -0.0611 0.1194 179.8994 -179.6216 -0.2178 -2.9732 176.4307 179.0246 -0.2298 -0.4301 -179.6845 0.4777 179.7161 -179.307 -0.0685 59.6313 -60.5182 179.5063 179.1518 59.0022 -60.9732 -59.9758 179.8747 59.8992 179.9241 -60.1057 59.8736 -60.5135 59.4568 179.436 60.4192 -179.6105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.0059"
                                 y3="0.0198"
                                 z3="-2.2236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.5319"
                                 y3="2.9080"
                                 z3="-0.3320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.3152"
                                 y3="-1.8470"
                                 z3="-0.1342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.1396"
                                 y3="-0.3928"
                                 z3="-0.3728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7382"
                                 y3="-0.3929"
                                 z3="0.0655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8990"
                                 y3="0.4965"
                                 z3="-0.8793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.9318"
                                 y3="-1.2866"
                                 z3="0.4536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.5763"
                                 y3="0.5209"
                                 z3="-0.5407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6975"
                                 y3="0.0897"
                                 z3="1.5167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2081"
                                 y3="1.7260"
                                 z3="-0.2858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.3977"
                                 y3="-2.7127"
                                 z3="0.3531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.3929"
                                 y3="-1.2170"
                                 z3="0.0208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2643"
                                 y3="-0.6802"
                                 z3="-0.4949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6244"
                                 y3="-0.6752"
                                 z3="-0.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5681"
                                 y3="1.7309"
                                 z3="0.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2763"
                                 y3="0.5302"
                                 z3="0.0742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.5007"
                                 y3="3.6837"
                                 z3="0.8644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.5875"
                                 y3="-3.0136"
                                 z3="0.2469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.7792"
                                 y3="4.4914"
                                 z3="0.8951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.5290"
                                 y3="-3.9792"
                                 z3="0.9346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.3258"
                                 y3="-1.4027"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.3169"
                                 y3="1.5099"
                                 z3="-0.8786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.5177"
                                 y3="0.5532"
                                 z3="-0.3266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.9452"
                                 y3="-0.9819"
                                 z3="1.5049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.0564"
                                 y3="-0.6623"
                                 z3="2.2258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2718"
                                 y3="1.0127"
                                 z3="1.6584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.6711"
                                 y3="0.3070"
                                 z3="1.8315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.4772"
                                 y3="-2.8622"
                                 z3="0.9258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.2187"
                                 y3="-3.0093"
                                 z3="-0.6869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.1266"
                                 y3="-3.4203"
                                 z3="0.7661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.7850"
                                 y3="-0.1980"
                                 z3="0.1151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.0153"
                                 y3="-1.8686"
                                 z3="0.6439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.5177"
                                 y3="-1.5324"
                                 z3="-1.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.7511"
                                 y3="-1.6030"
                                 z3="-0.7448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.9530"
                                 y3="-0.0313"
                                 z3="-2.4385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.0918"
                                 y3="2.6625"
                                 z3="0.2197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.3360"
                                 y3="0.5402"
                                 z3="0.3145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.3653"
                                 y3="4.3561"
                                 z3="0.8756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.5411"
                                 y3="3.0395"
                                 z3="1.7516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.1652"
                                 y3="-3.4831"
                                 z3="-0.6485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.7819"
                                 y3="-2.7798"
                                 z3="0.9544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.6519"
                                 y3="3.8302"
                                 z3="0.8694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.8466"
                                 y3="5.1413"
                                 z3="0.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.8307"
                                 y3="5.1090"
                                 z3="1.7961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.0054"
                                 y3="-4.8922"
                                 z3="1.2316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.3579"
                                 y3="-4.2477"
                                 z3="0.2714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.9705"
                                 y3="-3.5193"
                                 z3="1.8250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 27 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27NO3/c1-6-19-13-8-9-15(20-7-2)14(10-13)16(18)12(5)17-11(3)4/h8-12,16-18H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,11,12,9,18,17,16,15,13,7,5,14,8,10,6,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:47OOONCCCC3CC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s2s8;s7;s7;s8;s3s13;s10;s14s15;s2;s3;s17;s18;s5;s6;s4;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 3.779508 0.000000 5.149994 5.513248 0.000000 2.854536 4.937293 6.620881 0.000000 2.438558 4.025829 5.262237 1.468342 0.000000 1.430319 2.856982 4.879206 2.463267 1.545295 0.000000 4.175521 6.175472 7.292364 1.452376 2.400250 3.762173 0.000000 2.363601 2.396617 3.643318 3.830268 2.561136 1.513854 4.957686 0.000000 3.804345 4.041130 5.621694 2.425421 1.529883 2.558106 2.831339 3.096610 0.000000 3.401174 1.362536 4.150805 4.837290 3.646071 2.510734 6.003419 1.384345 3.790646 0.000000 4.452712 6.892270 6.786009 2.444480 2.866727 4.249856 1.526147 5.200743 3.478231 6.428347 0.000000 5.080627 7.227956 8.732235 2.431376 3.746728 4.892995 1.525442 6.242350 4.195374 7.233841 2.515624 0.000000 2.938063 3.665805 2.386989 4.414957 3.067832 2.492439 5.316656 1.384949 3.662177 2.415922 5.156007 6.698687 0.000000 4.221040 4.152039 1.361220 5.773962 4.378907 3.777433 6.615560 2.398280 4.707479 2.789586 6.380193 8.038226 1.394923 0.000000 4.555452 2.378712 3.658482 6.102887 4.801717 3.789474 7.179048 2.397921 4.808080 1.394803 7.446126 8.489266 2.789686 2.415816 0.000000 4.886474 3.653856 2.386634 6.497346 5.098765 4.282923 7.443212 2.769149 5.197454 2.415986 7.425393 8.843675 2.416006 1.394723 1.394908 0.000000 5.022923 1.426204 6.285480 5.603597 4.719066 3.893314 6.672308 3.461694 4.263146 2.378227 7.508188 7.711228 4.634048 4.961025 2.965498 4.274685 0.000000 5.312006 6.294916 1.426794 6.328688 5.060895 5.073934 6.747335 4.142213 5.440964 4.964909 5.993700 8.183256 2.783142 2.378274 4.749782 3.614248 7.042007 0.000000 5.456454 2.394141 7.615700 5.570859 5.046217 4.372879 6.596900 4.434385 4.539232 3.604348 7.684358 7.391648 5.731792 6.280549 4.425375 5.728181 1.513759 8.251052 0.000000 6.821404 7.617113 2.394644 7.683865 6.431196 6.552046 7.946382 5.580846 6.649142 6.278954 7.065503 9.384300 4.249204 3.603980 5.861581 4.597699 8.239877 1.513848 9.503326 0.000000 2.658407 4.705629 4.664130 2.109082 1.092773 2.135663 2.647849 2.758590 2.160537 4.036173 2.476700 4.071394 2.734019 4.020868 4.998250 4.992097 5.473204 4.239130 5.986789 5.575143 0.000000 2.031291 2.381495 5.768818 2.682972 2.165518 1.096185 4.053748 2.162523 2.810567 2.602640 4.865919 4.985848 3.406810 4.559530 3.994545 4.792194 3.326729 6.080554 3.510623 7.543253 3.042043 0.000000 3.192533 4.684482 7.244757 1.019809 2.053160 2.676991 2.040847 4.099722 2.631675 4.869323 3.338038 2.602051 4.941369 6.265329 6.208600 6.805851 5.231257 7.093971 4.949884 8.472854 2.955703 2.462417 0.000000 4.852278 6.208860 7.493227 2.126449 2.699934 4.141185 1.094648 5.185253 2.490105 6.090635 2.149900 2.086543 5.588301 6.790445 7.209440 7.515545 6.476426 6.956043 6.352356 8.072962 3.050436 4.335678 2.427690 0.000000 4.622334 5.097909 5.985583 2.828193 2.200164 3.510561 2.654726 3.998074 1.094137 4.761205 3.083866 4.037567 4.292968 5.265261 5.653513 5.872745 5.223015 5.568704 5.473813 6.623120 2.457493 3.860390 3.182386 2.046804 0.000000 4.202175 3.926142 6.527317 2.618068 2.190381 2.931035 3.081221 3.631746 1.096279 4.049496 4.104883 4.170679 4.472875 5.497330 5.158717 5.789984 3.930831 6.466546 3.861585 7.687147 3.079235 2.755977 2.388228 2.608114 1.781562 0.000000 4.079021 3.590702 4.939057 3.382625 2.178834 2.726955 3.882053 2.688697 1.095361 3.166688 4.328811 5.281724 3.183155 3.986492 3.973372 4.326649 3.702769 4.914857 4.289258 6.067683 2.590109 3.034579 3.580662 3.533789 1.736108 1.757901 0.000000 4.515459 6.628118 5.975461 2.867590 2.717293 4.126738 2.195757 4.787468 3.109792 6.008410 1.094375 3.467999 4.558326 5.660708 6.882240 6.733228 7.191694 5.112242 7.547157 6.109190 2.077081 4.870053 3.783663 2.454773 2.589717 3.948891 3.758473 0.000000 4.053810 7.014798 6.659450 2.636473 3.098957 4.208166 2.185623 5.185143 4.095571 6.494652 1.096181 2.905224 5.055577 6.312016 7.514096 7.435883 7.812600 5.880813 8.044525 7.007241 2.575870 4.906808 3.593136 3.072807 3.917036 4.751162 4.881644 1.781084 0.000000 5.523709 7.934408 7.659386 3.381866 3.919240 5.335360 2.165243 6.273600 4.334054 7.486650 1.096614 2.648305 6.177384 7.349595 8.479674 8.419507 8.478702 6.746415 8.591666 7.677823 3.535983 5.908157 4.165748 2.554315 3.744732 4.887532 5.193103 1.748571 1.761934 0.000000 5.325106 7.053394 9.251756 2.697060 4.051794 5.034298 2.175772 6.435296 4.330694 7.264017 3.475566 1.095900 7.092055 8.428280 8.573405 9.090605 7.425569 8.834236 6.903398 10.085616 4.620517 4.885517 2.429002 2.435345 4.309650 4.023698 5.417843 4.323972 3.890052 3.682025 0.000000 6.073113 8.162972 9.362913 3.388409 4.561340 5.838695 2.171615 7.110709 4.820800 8.121761 2.765664 1.095545 7.463360 8.761052 9.328220 9.613149 8.563581 8.687739 8.241932 9.779202 4.756467 5.983914 3.611785 2.410990 4.430627 4.831655 5.891019 3.685765 3.300484 2.447426 1.767363 0.000000 4.920462 7.535920 8.882917 2.715645 4.094439 5.046684 2.179707 6.448562 4.864883 7.509638 2.788684 1.096008 6.855580 8.229691 8.781898 9.098851 8.184441 8.336474 7.900160 9.573690 4.316327 5.188709 2.971948 3.026218 4.825140 4.918814 5.917091 3.847674 2.752912 2.948641 1.773050 1.770271 0.000000 2.812006 4.535149 2.647070 4.091517 2.884015 2.673728 4.844154 2.140832 3.738350 3.391426 4.432760 6.203537 1.085073 2.164074 3.873903 3.405575 5.531855 2.519053 6.494059 4.022865 2.215247 3.739609 4.800702 5.244249 4.194215 4.664245 3.508287 3.846870 4.211929 5.420088 6.740479 6.912539 6.275296 0.000000 0.972518 4.387659 6.029967 2.409527 2.539077 1.954634 3.722321 3.209973 3.965290 4.208892 4.131597 4.391691 3.814403 5.142427 5.441380 5.828767 5.543556 6.059837 5.739818 7.550897 2.866529 2.283245 2.692591 4.519171 4.707924 4.239830 4.471087 4.428013 3.679481 5.145806 4.607916 5.420253 4.119291 3.556827 0.000000 5.453872 2.630158 4.528879 6.965361 5.717355 4.671814 8.061083 3.390044 5.589177 2.163536 8.427585 9.331678 3.876087 3.394503 1.086516 2.145207 2.858721 5.698523 4.334245 6.694356 6.007463 4.687364 6.959388 8.028248 6.448465 5.793091 4.722891 7.876208 8.533091 9.455385 9.326895 10.180868 9.657174 4.960204 6.306552 0.000000 5.937058 4.527208 2.634784 7.564884 6.150494 5.369571 8.468357 3.855786 6.168578 3.398564 8.390051 9.890678 3.402917 2.157886 2.151219 1.086650 4.989339 3.961227 6.489557 4.632575 5.994180 5.858249 7.879834 8.503653 6.779517 6.759611 5.237053 7.640007 8.406857 9.354416 10.149844 10.632979 10.157544 4.308936 6.888914 2.461946 0.000000 5.833620 2.061516 6.580293 6.663683 5.730705 4.806583 7.750962 4.163795 5.290928 2.879408 8.539737 8.801329 5.220420 5.293827 3.010642 4.351054 1.095345 7.496767 2.148852 8.611754 6.416673 4.286288 6.304841 7.555903 6.222171 5.001959 4.632049 8.177480 8.814963 9.520785 8.511462 9.657838 9.254660 6.205950 6.422122 2.505851 4.868366 0.000000 5.226281 2.087766 5.927036 5.462720 4.451911 3.932222 6.356633 3.405763 3.710502 2.514194 7.110397 7.505053 4.405218 4.678710 2.967567 4.073276 1.097155 6.564442 2.141214 7.671844 5.127281 3.565080 5.193694 6.029876 4.546998 3.468286 2.990379 6.679981 7.527972 8.030420 7.292399 8.264552 8.080895 5.275312 5.762576 2.999153 4.765818 1.783288 0.000000 4.980675 6.604090 2.064904 6.145475 5.029479 5.027903 6.573633 4.309088 5.689766 5.308702 5.704610 7.918841 2.948129 2.882675 5.272581 4.226513 7.511488 1.095677 8.639725 2.147620 4.115190 6.091635 6.977871 6.944791 5.834417 6.724654 5.344142 4.941236 5.404844 6.449169 8.636009 8.437860 7.935442 2.354512 5.663797 6.275409 4.671904 8.025944 7.137401 0.000000 5.070431 5.963924 2.099089 5.628534 4.344944 4.613439 5.926788 3.818824 4.544935 4.708458 5.214817 7.402142 2.603210 2.537289 4.672316 3.736855 6.589871 1.097365 7.709287 2.119271 3.530782 5.600355 6.390275 6.027866 4.564297 5.595637 4.039164 4.259993 5.268068 5.946097 8.039160 7.856400 7.664460 2.309694 5.745912 5.645729 4.237369 7.148485 6.003280 1.791881 0.000000 4.950062 2.657592 7.609855 4.646508 4.299800 3.839058 5.617159 4.231397 3.796369 3.733865 6.791460 6.339513 5.541592 6.300599 4.788580 5.984104 2.157585 8.074504 1.095195 9.371910 5.314758 2.924298 3.956053 5.368370 4.710201 2.990837 3.781606 6.743331 7.187189 7.661890 5.820471 7.180977 6.875828 6.156274 5.093530 4.928318 6.854704 3.062696 2.492535 8.388005 7.449182 0.000000 5.592203 2.647503 8.135084 6.002965 5.605777 4.730665 7.143354 4.866529 5.337939 3.997173 8.264792 7.816447 6.213468 6.776441 4.826081 6.185781 2.158453 8.851473 1.095001 10.157386 6.561544 3.769519 5.320064 7.022146 6.326677 4.666122 5.166802 8.218387 8.517850 9.198992 7.273628 8.732005 8.211850 6.972636 5.831505 4.657980 6.936738 2.499453 3.058463 9.159329 8.398374 1.759290 0.000000 6.487576 3.351103 8.324691 6.348618 5.838616 5.332690 7.233452 5.337691 5.101253 4.464941 8.357675 7.998977 6.569059 7.022837 5.109251 6.387315 2.161521 8.947667 1.093564 10.116548 6.773171 4.510425 5.699223 6.847187 5.915648 4.344583 4.804782 8.185867 8.818992 9.201783 7.452187 8.768953 8.603166 7.349096 6.753820 4.884302 7.054350 2.497317 2.483273 9.422084 8.352682 1.780020 1.780064 0.000000 7.221958 8.331036 3.351810 7.783298 6.641177 6.981284 7.856868 6.192191 6.856958 7.023771 6.820680 9.246868 4.873723 4.464927 6.746515 5.551161 8.941723 2.161808 10.123654 1.093588 5.696882 8.007628 8.638935 7.979723 6.671005 7.930879 6.395953 5.854342 6.779777 7.297164 10.027623 9.532081 9.434379 4.450490 7.853898 7.622657 5.667675 9.399347 8.321961 2.495250 2.456832 9.894539 10.815995 10.726524 0.000000 7.294308 8.136732 2.648602 8.455043 7.215560 7.174019 8.804569 6.139996 7.551932 6.776194 7.906468 10.214012 4.783789 3.997032 6.245666 4.902762 8.839499 2.158221 10.156312 1.094989 6.361801 8.165526 9.242906 9.007133 7.603816 8.576042 6.962043 7.004744 7.736720 8.539090 10.922588 10.649045 10.323355 4.586514 8.059097 7.025421 4.788144 9.129408 8.358363 2.497751 3.042531 10.086018 10.738024 10.807133 1.779500 0.000000 7.326728 7.601763 2.657907 8.072103 6.742364 6.866725 8.325385 5.782763 6.726526 6.292814 7.556948 9.809637 4.556966 3.733871 5.725002 4.466057 8.052669 2.158430 9.359256 1.095099 5.988653 7.781960 8.791347 8.318604 6.681812 7.715769 6.015402 6.543178 7.632453 8.166645 10.446271 10.189996 10.103252 4.543194 8.088970 6.446996 4.346808 8.349273 7.401623 3.062453 2.468760 9.302672 10.073802 9.874205 1.779999 1.759067 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3284530 0.2375875 0.1547691</array>
                  </module>
               </module>
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                     </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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3207 -0.1899 4.4131</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9897</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.6384 -108.4734 -129.5613</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2182 2.2037 3.3007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2526 10.4176 -10.6702 -0.2182 2.2037 3.3007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.7645 17.4212 -13.5900 29.1973 22.5481 5.2770 7.5853 3.7585 14.9485 4.3120</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5336.8325 -3552.0901 -686.9326 83.8053 6.1717 -20.0560 50.5594 19.5479 -0.6414 -1448.4381 -1004.3183 -732.5413 -24.9333 13.4813 -3.4054</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.100729"
                                 y3="-0.652948"
                                 z3="-1.667653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.200605"
                                 y3="2.740004"
                                 z3="0.362712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.36252"
                                 y3="-1.940715"
                                 z3="0.428758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.271499"
                                 y3="-0.522553"
                                 z3="-0.212408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.042177"
                                 y3="-0.056073"
                                 z3="0.504275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.996563"
                                 y3="0.349715"
                                 z3="-0.605814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.042978"
                                 y3="-1.63924"
                                 z3="0.417173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.431871"
                                 y3="0.384432"
                                 z3="-0.084246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.32406"
                                 y3="1.060215"
                                 z3="1.526722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.017021"
                                 y3="1.583789"
                                 z3="0.403096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.33476"
                                 y3="-2.988906"
                                 z3="0.170219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.468975"
                                 y3="-1.646216"
                                 z3="-0.169798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.199197"
                                 y3="-0.802578"
                                 z3="-0.087569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.526075"
                                 y3="-0.807241"
                                 z3="0.40196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.347391"
                                 y3="1.579919"
                                 z3="0.893027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.097113"
                                 y3="0.387565"
                                 z3="0.896975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.823912"
                                 y3="4.028751"
                                 z3="0.710338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.817682"
                                 y3="-3.195934"
                                 z3="-0.119488">
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                           <atom elementType="C"
                                 id="a20"
                                 x3="3.914005"
                                 y3="-4.249935"
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                           </atom>
                           <atom elementType="H"
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                                 x3="-1.622531"
                                 y3="-0.938108"
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                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.270803"
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                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.890046"
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                                 z3="-0.423205">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.121046"
                                 y3="-1.481296"
                                 z3="1.519592">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.063587"
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                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.718615"
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                                 id="a27"
                                 x3="-1.402336"
                                 y3="1.360258"
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                                 id="a28"
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                                 y3="-2.976341"
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                              <property dictRef="g:atomicType">
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                                 id="a29"
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                                 x3="-3.87043"
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                                 id="a31"
                                 x3="-6.005905"
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                                 y3="-1.686377"
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                                 id="a37"
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                                 id="a38"
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                                 y3="4.196711"
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                                 y3="4.009511"
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                                 id="a41"
                                 x3="1.909466"
                                 y3="-3.485908"
                                 z3="0.449451">
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                                 id="a42"
                                 x3="-1.118095"
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                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.558783"
                                 y3="5.122423"
                                 z3="-0.566254">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.177049"
                                 y3="6.101464"
                                 z3="0.743039">
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                                 id="a45"
                                 x3="3.56053"
                                 y3="-5.21942"
                                 z3="-0.382546">
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                                 id="a46"
                                 x3="4.813535"
                                 y3="-3.948037"
                                 z3="-0.549723">
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                                 id="a47"
                                 x3="4.197635"
                                 y3="-4.385226"
                                 z3="1.071594">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 27 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27NO3/c1-6-19-13-8-9-15(20-7-2)14(10-13)16(18)12(5)17-11(3)4/h8-12,16-18H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,11,12,9,18,17,16,15,13,7,5,14,8,10,6,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:47OOONCCCC3CC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s2s8;s7;s7;s8;s3s13;s10;s14s15;s2;s3;s17;s18;s5;s6;s4;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.448529 8.792836 9.752551 4.520255 5.206384 2.692348 3.092762 4.935772 5.146562 6.084331 3.816424 2.592445 3.228068 1.794151 1.790564 0.000000 2.392388 4.547346 2.810178 4.183439 3.382258 2.673216 4.870683 2.140155 4.597295 3.413052 4.329573 6.213729 1.093254 2.203859 3.911902 3.453695 5.849340 2.605892 6.938005 4.120921 2.921772 3.671402 5.024251 5.274846 5.302996 5.258142 4.531103 3.461802 4.336609 5.213624 6.836586 6.882600 6.207564 0.000000 1.016319 4.733710 5.901471 1.871567 2.275187 1.939947 2.908688 3.210146 3.707487 4.455816 3.005440 3.751061 3.615708 5.026242 5.661768 5.895654 6.180776 5.605659 6.634618 7.050319 2.668001 2.484013 2.464368 3.773420 4.324173 3.944101 4.358302 2.983939 2.696985 4.102221 4.267177 4.658662 3.471086 3.110571 0.000000 5.817729 2.774261 4.549288 6.950246 5.536514 4.756266 8.050161 3.457234 5.338270 2.191276 8.310505 9.369593 3.914210 3.427212 1.093670 2.160182 2.571143 5.859039 4.086919 6.949979 5.613395 4.803254 7.259569 7.995985 6.218521 5.560910 4.433592 7.519517 8.647385 9.202895 9.458013 10.221654 9.617887 5.005342 6.618482 0.000000 6.081469 4.674661 2.573487 7.597128 6.230287 5.454898 8.455643 3.934218 6.492690 3.448421 8.255412 9.909674 3.431995 2.166708 2.184379 1.094237 4.960875 4.043128 6.486420 4.790982 5.900841 5.933054 8.193472 8.456392 7.269327 7.032418 5.671699 7.276528 8.534632 9.039775 10.260661 10.625014 10.114335 4.355853 6.958698 2.500810 0.000000 5.868191 2.119884 6.365862 6.868983 5.689556 4.752514 8.203648 4.024233 5.315997 2.724658 8.781365 9.260665 5.027855 5.080875 2.816976 4.137500 1.109848 7.477195 2.189521 8.729145 6.197026 4.252968 6.855411 8.268940 6.305572 5.053155 4.657535 8.229578 9.002154 9.776924 9.143119 10.247185 9.398008 5.993733 6.578103 2.355655 4.682319 0.000000 6.216774 2.122439 6.485758 6.639252 5.325879 4.865513 7.796043 4.135492 4.569077 2.787435 8.468310 8.924865 5.158027 5.190756 2.843753 4.200270 1.110171 7.631668 2.186782 8.882560 5.723676 4.533932 6.650116 7.620459 5.373418 4.446575 3.694678 7.888299 8.903410 9.355457 8.744472 9.824014 9.271325 6.157799 6.788309 2.296782 4.724454 1.800847 0.000000 4.374564 6.422997 2.120528 6.399495 5.715760 4.927692 6.908927 4.165845 6.908869 5.119262 6.018946 8.183152 2.826087 2.739159 5.070056 4.050459 7.516625 1.109476 8.767052 2.189880 5.151680 5.816379 7.267074 7.346530 7.578540 7.579997 6.731507 5.122631 5.846688 6.711427 8.937069 8.724231 8.062090 2.342678 5.098447 6.063350 4.492586 7.391904 7.766961 0.000000 4.644251 6.456757 2.121183 6.005159 5.232806 4.926520 6.232400 4.177039 6.304799 5.147857 5.275120 7.629504 2.827213 2.749131 5.104032 4.076099 7.597144 1.110240 8.856838 2.189024 4.392829 5.968372 6.967361 6.444436 6.766744 7.171456 6.084861 4.235418 5.398688 5.793651 8.398535 8.032857 7.730938 2.362976 5.174029 6.104861 4.521763 7.694717 7.647789 1.799285 0.000000 6.234330 2.660454 8.225350 6.005332 5.100884 4.889683 7.218346 4.944652 4.066024 4.027530 8.270764 7.983971 6.293390 6.828271 4.820052 6.195282 2.177021 9.106943 1.103818 10.520410 5.882770 4.148738 5.627098 7.083778 4.769743 3.366373 3.692491 8.006812 8.665747 9.161925 7.529441 8.943546 8.308165 7.059841 6.510859 4.620179 6.946732 3.106588 2.535402 9.058818 8.961859 0.000000 5.904379 2.667502 8.139692 6.272941 5.492114 4.792907 7.669865 4.864390 4.898804 3.993085 8.604772 8.371478 6.198812 6.753866 4.808813 6.158368 2.176615 8.988613 1.103393 10.401116 6.355473 3.857512 5.883058 7.787783 5.806339 4.143894 4.661252 8.356166 8.782730 9.604813 8.001772 9.419503 8.464996 6.930535 6.308970 4.650188 6.921580 2.532315 3.104388 8.752062 9.012618 1.790133 0.000000 7.284658 3.382990 8.655787 7.528809 6.549599 6.023238 8.822320 5.782197 5.681892 4.607657 9.761955 9.630027 7.028549 7.305099 5.017694 6.418654 2.171553 9.703530 1.105315 11.029429 7.271401 5.256423 7.200220 8.750709 6.463892 5.059123 5.166252 9.410361 10.080674 10.702247 9.221296 10.620426 9.867304 7.911199 7.732374 4.496042 6.980879 2.538119 2.527817 9.636555 9.747060 1.792221 1.792824 0.000000 6.650677 8.671617 3.383390 8.292534 7.670524 7.199459 8.442190 6.425002 8.815187 7.305500 7.268133 9.713136 5.017111 4.599225 7.023518 5.769767 9.706294 2.171525 11.036434 1.105362 6.868296 8.181325 9.257806 8.752047 9.288077 9.642440 8.593911 6.337232 7.175059 7.639609 10.587098 10.020167 9.671111 4.527010 7.202907 7.925895 5.854526 9.606369 9.776435 2.536341 2.534422 11.269715 11.133562 11.869175 0.000000 6.861917 8.175668 2.663120 8.787234 7.953558 7.227105 9.203436 6.179477 8.963229 6.776612 8.236076 10.543848 4.813619 4.000346 6.222676 4.882262 9.007441 2.175820 10.419129 1.103493 7.277413 8.083033 9.675053 9.497032 9.584445 9.702295 8.578492 7.256154 8.162466 8.772877 11.311267 10.998706 10.497340 4.664510 7.607430 6.989004 4.734196 8.737073 9.059147 2.535447 3.105725 10.800973 10.542073 11.142742 1.792871 0.000000 7.036053 8.200467 2.662008 8.506284 7.615686 7.225860 8.710706 6.185999 8.508377 6.796494 7.713570 10.123565 4.813487 4.005558 6.248059 4.901140 9.072349 2.176549 10.492498 1.103619 6.764553 8.191798 9.453436 8.822357 8.959627 9.387686 8.082939 6.664203 7.851054 8.097940 10.893873 10.463114 10.247698 4.674671 7.658410 7.022369 4.758970 8.991094 8.955568 3.106599 2.536050 10.718550 10.756460 11.235823 1.793407 1.788613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2951457 0.2341855 0.1394837</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= 245 246 246 247 247 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15225 NPrTT= 75967 LenC2= 13227 LenP2D= 40844.</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= 254 RedAO= T EigKep= 4.50D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 243 244 244 244 245 MxSgAt= 47 MxSgA2= 47.</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">-904.615435352574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.762834701629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147399349054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.058931303276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296096601648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.067164337990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008233034714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072577153877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005412815887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072866830965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289677088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072888729990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021899025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072893148086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004418096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072835350757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057797328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072835732828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000382071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072835682318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072835797166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072835800143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072835800504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072835800532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.072835800562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-905.072835801</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.020746645234e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.438638752763e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.967500276783e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532916105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215240 IEndB=      215240 NGot=   939524096 MDV=   414898552</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898552 LenY=   414833595</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.13040483e-01 -7.47223144e-02 1.73625701e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 7 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 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015371103 -0.012255072 -0.022964198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028138747 0.012193913 -0.024119355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035658105 -0.003851949 0.005133839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007625237 -0.006354597 -0.018578982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006686315 0.018144255 0.008209119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001384933 0.004006502 0.007813499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022767667 -0.013376930 -0.006699700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037132910 -0.001311951 -0.005043857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021659435 0.002228742 0.010473433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023596595 -0.004666719 0.005498183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003660148 -0.009861456 0.004535795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005361842 -0.002603855 -0.004580497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000604200 -0.002767766 -0.002529127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013489636 0.004355155 -0.003876556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013692160 -0.001290182 0.001751672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014690318 0.006614256 0.002634068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000746555 0.015130174 0.016441919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005088338 -0.022673688 0.005016304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004688381 0.001728351 -0.005369407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009850157 0.000064420 -0.001303383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000530754 -0.005926824 -0.002364321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029057 0.011569274 0.009230112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003422641 0.011289142 -0.000552081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003723256 0.001761258 0.013360651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004767934 -0.003639768 0.002698815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005288034 0.005133603 -0.000467305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007790138 0.001988427 0.001708237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006567305 -0.000686968 0.002340315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001423718 0.001711346 -0.005942474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004999328 -0.003044841 0.002976990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002745349 0.007212304 0.000115906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003454165 -0.003266144 0.004297330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000315954 -0.001262879 -0.006153070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002621026 -0.003465240 -0.002095635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019139976 -0.005480600 -0.003976243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639820 0.005669780 0.000721740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005362837 -0.002873875 0.001001295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007943807 0.005747320 0.003509724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003187093 -0.006063425 0.005782385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006948042 -0.003821714 -0.006085120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007867907 0.005750451 0.001223039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005000759 -0.004161248 0.001447652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000347313 0.004686322 -0.004197978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019080 0.004363318 0.005812550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003842987 -0.005934973 0.001360916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004163974 -0.003025664 -0.003919490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001141086 0.002320018 0.005723290</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037132910</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009356985</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">-905.117676260583</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117703992831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027732248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117703475395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000517436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117704265788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000790393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117704275370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117704279434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117704279590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117704279597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117704279646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-905.117704280</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">9.005323991939e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.358515759194e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.928739754138e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532916105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215240 IEndB=      215240 NGot=   939524096 MDV=   414898552</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898552 LenY=   414833595</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">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 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 V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.779288 -18.772359 -18.719557 -13.993299 -9.951915 -9.947403 -9.944618 -9.943015 -9.937192 -9.932270 -9.927875 -9.900246 -9.897470 -9.892338 -9.892193 -9.891948 -9.887582 -9.884303 -9.883954 -9.882019 -0.953464 -0.947518 -0.899199 -0.826830 -0.765483 -0.714281 -0.703676 -0.686586 -0.679686 -0.653751 -0.638157 -0.622772 -0.596764 -0.579022 -0.554234 -0.546444 -0.522945 -0.514878 -0.506734 -0.472058 -0.457216 -0.438541 -0.433607 -0.425694 -0.418855 -0.416402 -0.409503 -0.391586 -0.384478 -0.376535 -0.366985 -0.360147 -0.355952 -0.351692 -0.350007 -0.343892 -0.342710 -0.341259 -0.335022 -0.333050 -0.330300 -0.329446 -0.315419 -0.310815 -0.307651 -0.304996 -0.295763 -0.293661 -0.281226 -0.274248 -0.264853 -0.251006 -0.230704 -0.215534 -0.193274 -0.183145 -0.162240 -0.028536 -0.003140 0.056108 0.063580 0.069811 0.081023 0.089181 0.091870 0.094074 0.096794 0.101164 0.107088 0.111850 0.116840 0.119994 0.124681 0.128091 0.134491 0.139352 0.147953 0.159145 0.160874 0.164437 0.165033 0.167544 0.168532 0.172566 0.175699 0.179070 0.180534 0.182537 0.186195 0.188733 0.192088 0.193841 0.194806 0.199802 0.203014 0.206090 0.216261 0.221998 0.228664 0.236872 0.241038 0.252487 0.261908 0.268608 0.273172 0.277677 0.278099 0.280643 0.284848 0.292260 0.295426 0.298558 0.302072 0.306313 0.319193 0.320116 0.328326 0.330704 0.334921 0.339655 0.342175 0.359183 0.368050 0.378305 0.380596 0.386109 0.391427 0.397986 0.407512 0.409357 0.414593 0.416831 0.432640 0.434627 0.446144 0.450967 0.458355 0.469077 0.472393 0.482599 0.487442 0.494216 0.519235 0.553923 0.557054 0.558450 0.569901 0.586812 0.598542 0.623213 0.631798 0.656837 0.667103 0.691355 0.699852 0.716747 0.742967 0.759147 0.798297 0.806624 0.837098 0.838105 0.847186 0.858221 0.863405 0.876151 0.881098 0.895511 0.916335 0.940267 0.945592 0.950003 0.964101 0.973387 0.989893 1.007774 1.008558 1.016580 1.025920 1.032236 1.053141 1.058434 1.062413 1.076948 1.080529 1.081349 1.088379 1.092402 1.094960 1.097137 1.098815 1.113926 1.131384 1.146314 1.156250 1.161432 1.165468 1.183940 1.208471 1.230885 1.273306 1.275786 1.283108 1.289996 1.301030 1.314646 1.365955 1.418542 1.434125 1.496485 1.547701 1.788588 1.798180 1.859841 22.326843 22.496433 22.506423 22.511752 22.552565 22.567899 22.601436 22.627012 22.629288 22.633980 22.638202 22.669957 22.674913 22.717609 22.743944 22.818317 31.513143 41.573920 41.590299 41.600849</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.116098 29.116218 29.117706 22.048929 15.959584 15.955342 15.956338 15.959587 15.961179 15.958520 15.958970 15.953270 15.954393 15.956376 15.954370 15.956548 15.952951 15.956388 15.956658 15.956350 2.512265 2.521931 2.371820 1.815404 1.588221 1.484611 1.536788 1.538309 1.582482 1.561815 1.761285 1.340895 1.579379 1.515519 1.523154 1.521823 1.346171 1.473085 1.585870 1.302931 1.598308 1.096313 1.471005 1.061233 1.269416 1.033402 1.220425 1.218590 1.259900 1.266104 1.316385 1.374282 1.464437 1.225756 1.161789 1.154466 1.084091 1.186932 1.161181 1.460761 1.249986 1.260496 1.356675 1.192020 1.311157 1.197132 1.497127 1.247509 1.495387 2.077402 2.034627 2.051145 1.925955 1.275959 1.980268 1.976462 1.882582 1.439864 1.784098 1.858293 1.378252 1.997655 1.214823 1.217287 1.212705 1.201905 1.222946 1.105751 1.339582 1.202455 1.197640 1.238763 1.537058 1.454785 1.347432 1.215731 1.504545 1.188413 1.068799 1.127160 1.379163 1.180927 1.277290 1.166495 1.395099 1.172715 1.325052 1.290177 1.178279 1.299209 1.139550 1.270032 1.262221 1.566107 1.413223 1.438622 1.431754 1.664678 1.514874 1.501949 1.801298 1.581516 1.593642 1.533384 1.420277 1.434912 1.352344 1.436471 1.617083 1.423679 1.357106 1.314498 1.374787 1.430632 1.628280 1.680292 1.433720 1.581219 1.558674 1.838727 1.584293 1.790533 1.697440 1.929090 2.113969 1.805403 1.832652 2.649097 2.021409 1.944934 2.150704 1.804456 2.376596 2.270698 2.009436 2.504925 2.132314 2.050044 1.968118 2.114135 2.459297 1.954452 1.888052 2.045972 2.281204 1.925209 1.870716 2.305970 2.127456 2.626698 2.632021 2.200359 2.503409 2.126502 2.077256 2.243596 2.277792 2.423875 2.652598 2.418357 2.762838 2.799787 2.686104 2.928677 2.920874 2.792708 2.998309 2.946026 2.880759 2.882767 2.990992 2.887588 2.971452 2.893169 2.823929 2.771219 2.868760 2.775828 2.759314 2.754257 2.670677 2.764986 2.516951 2.610834 2.751302 2.568041 2.687753 2.639622 2.673392 2.621121 2.704725 2.714285 2.679355 2.871573 2.763376 2.860857 2.874774 2.913787 2.729372 2.785846 2.821756 2.714297 2.680885 2.713300 2.859509 2.835150 2.908334 3.030654 3.277887 3.232694 3.503799 5.249697 5.156914 5.465912 57.408058 57.413134 57.406216 57.405219 57.414718 57.407172 57.404183 57.384365 57.385174 57.380992 57.382861 57.383214 57.397429 57.402040 57.397271 57.387942 80.071629 105.843045 105.845491 105.839885</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.005323991939D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6394.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 16:59:23 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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N 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 H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.437306 -0.268849 -0.245382 -0.292604 -0.132095 -0.298292 -0.030374 0.441642 -0.762334 0.109820 -0.727576 -0.730608 -0.541222 0.331093 -0.340149 -0.392377 -0.234986 -0.253008 -0.686520 -0.692025 0.254510 0.226321 0.236315 0.202541 0.229540 0.206364 0.247187 0.217791 0.239793 0.218594 0.205570 0.211175 0.228187 0.272434 0.345324 0.238016 0.250425 0.207776 0.198028 0.214110 0.204073 0.215159 0.234879 0.210923 0.207921 0.232850 0.227345</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="72">-9.94740 -9.94462 -9.94301 -9.93719 -9.93227 -9.92788 -9.90025 -9.89747 -9.89234 -9.89219 -9.89195 -9.88758 -9.88430 -9.88395 -9.88202 -0.95346 -0.94752 -0.89920 -0.82683 -0.76548 -0.71428 -0.70368 -0.68659 -0.67969 -0.65375 -0.63816 -0.62277 -0.59676 -0.57902 -0.55423 -0.54644 -0.52295 -0.51488 -0.50673 -0.47206 -0.45722 -0.43854 -0.43361 -0.42569 -0.41886 -0.41640 -0.40950 -0.39159 -0.38448 -0.37653 -0.36698 -0.36015 -0.35595 -0.35169 -0.35001 -0.34389 -0.34271 -0.34126 -0.33502 -0.33305 -0.33030 -0.32945 -0.31542 -0.31082 -0.30765 -0.30500 -0.29576 -0.29366 -0.28123 -0.27425 -0.26485 -0.25101 -0.23070 -0.21553 -0.19327 -0.18314 -0.16224</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.02854 -0.00314 0.05611 0.06358 0.06981 0.08102 0.08918 0.09187 0.09407 0.09679 0.10116 0.10709 0.11185 0.11684 0.11999 0.12468 0.12809 0.13449 0.13935 0.14795 0.15915 0.16087 0.16444 0.16503 0.16754 0.16853 0.17257 0.17570 0.17907 0.18053 0.18254 0.18619 0.18873 0.19209 0.19384 0.19481 0.19980 0.20301 0.20609 0.21626 0.22200 0.22866 0.23687 0.24104 0.25249 0.26191 0.26861 0.27317 0.27768 0.27810 0.28064 0.28485 0.29226 0.29543 0.29856 0.30207 0.30631 0.31919 0.32012 0.32833 0.33070 0.33492 0.33966 0.34218 0.35918 0.36805 0.37831 0.38060 0.38611 0.39143 0.39799 0.40751 0.40936 0.41459 0.41683 0.43264 0.43463 0.44614 0.45097 0.45835 0.46908 0.47239 0.48260 0.48744 0.49422 0.51923 0.55392 0.55705 0.55845 0.56990 0.58681 0.59854 0.62321 0.63180 0.65684 0.66710 0.69135 0.69985 0.71675 0.74297 0.75915 0.79830 0.80662 0.83710 0.83811 0.84719 0.85822 0.86341 0.87615 0.88110 0.89551 0.91634 0.94027 0.94559 0.95000 0.96410 0.97339 0.98989 1.00777 1.00856 1.01658 1.02592 1.03224 1.05314 1.05843 1.06241 1.07695 1.08053 1.08135 1.08838 1.09240 1.09496 1.09714 1.09882 1.11393 1.13138 1.14631 1.15625 1.16143 1.16547 1.18394 1.20847 1.23089 1.27331 1.27579 1.28311 1.29000 1.30103 1.31465 1.36596 1.41854 1.43413 1.49648 1.54770 1.78859 1.79818 1.85984 22.32684 22.49643 22.50642 22.51175 22.55256 22.56790 22.60144 22.62701 22.62929 22.63398 22.63820 22.66996 22.67491 22.71761 22.74394 22.81832 31.51314 41.57392 41.59030 41.60085</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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>
                           <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">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|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|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13235 0.85943 0.94081 0.93776 1.12218 1.15158 1.16308 0.33475 0.40613 0.43109 1.13232 0.85936 0.94048 0.92034 1.16643 0.96103 1.30226 0.38357 0.15879 0.46335 1.13234 0.85935 0.94380 0.91163 1.17411 0.97646 1.27728 0.38461 0.17043 0.44366 1.15939 0.83099 0.82572 0.80072 0.94412 0.96306 1.12735 0.16927 0.17187 0.42161 1.17442 0.81404 0.73490 0.55842 0.80148 0.90901 0.86046 0.02951 0.17277 0.07178 1.17441 0.81395 0.73537 0.63042 0.88916 0.86694 0.79933 0.09386 0.10373 0.09431 1.17442 0.81420 0.73569 0.53079 0.84752 0.81847 0.89946 0.01732 0.04716 0.13988 1.17433 0.81382 0.74970 0.43266 0.89185 0.90265 0.80801 -0.10800 -0.16434 0.16629 1.17424 0.81431 0.72482 0.69025 0.92519 0.88906 0.89810 0.24822 0.16066 0.18892 1.17440 0.81384 0.76504 0.36786 0.88134 0.80595 0.85799 0.03973 -0.03419 0.18424 1.17427 0.81431 0.72783 0.67464 0.91129 0.87114 0.92152 0.20344 0.14205 0.22466 1.17425 0.81431 0.72479 0.69862 0.87294 0.91898 0.91610 0.14650 0.23313 0.21705 1.17428 0.81395 0.74237 0.57796 0.89089 0.93446 0.81916 0.11901 0.19724 0.24550 1.17442 0.81400 0.77121 0.30116 0.88047 0.81614 0.84510 -0.01013 -0.08794 0.15115 1.17431 0.81409 0.74557 0.52657 0.89155 0.93072 0.81719 0.06513 0.10934 0.26088 1.17433 0.81408 0.74562 0.57295 0.92324 0.89610 0.80995 0.17320 0.05937 0.22948 1.17442 0.81421 0.74686 0.60759 0.90157 0.73193 0.94703 0.12283 0.02658 0.16759 1.17442 0.81422 0.74732 0.60619 0.90997 0.74375 0.92747 0.11356 0.03426 0.16428 1.17422 0.81432 0.72519 0.69076 0.89408 0.89051 0.93285 0.17131 0.16294 0.23268 1.17422 0.81432 0.72496 0.68995 0.89325 0.89232 0.93212 0.16982 0.16729 0.23141 0.51774 0.24892 0.51501 0.26000 0.50326 0.22780 0.51675 0.28740 0.51041 0.28084 0.50929 0.28409 0.50902 0.23716 0.51191 0.26517 0.50883 0.27307 0.51013 0.28250 0.51088 0.27772 0.50985 0.27015 0.50820 0.26789 0.50981 0.19955 0.46003 0.18152 0.51724 0.24199 0.51236 0.24249 0.51421 0.27524 0.51526 0.28396 0.51443 0.27224 0.51521 0.28411 0.50877 0.26519 0.50863 0.25948 0.50787 0.28459 0.50803 0.28733 0.50866 0.26062 0.50878 0.26302</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N 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 H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.479170 -0.287917 -0.273667 -0.414102 -0.126774 -0.201476 -0.024904 0.333027 -0.713765 0.143818 -0.665157 -0.716663 -0.514828 0.344430 -0.335346 -0.398328 -0.240602 -0.235433 -0.688860 -0.689674 0.233343 0.224983 0.268948 0.195845 0.208751 0.206620 0.253813 0.222916 0.218104 0.207373 0.211398 0.220001 0.223914 0.290646 0.358444 0.240775 0.245146 0.210550 0.200776 0.213332 0.200684 0.226035 0.231892 0.207533 0.204642 0.230724 0.228200</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">-1.11050537e+00 3.31483159e-01 8.70905342e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8226 0.8425 2.2136</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6847</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.3545 -101.4923 -128.8726</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7734 -1.8443 2.8912</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8853 12.7475 -14.6328 3.7734 -1.8443 2.8912</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.1472 59.2336 -77.1212 45.2939 9.2655 -27.1576 18.6776 16.1770 -19.8369 16.3794</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5478.9423 -4056.5748 -581.0526 91.6855 -83.6364 12.7667 -141.6440 -83.6447 -201.3743 -1573.8249 -1028.0788 -822.3466 -42.0147 -24.5728 11.4990</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">-905.1177043</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.722E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.535E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4016623,9.4774799,-10.8791422,2.8054353,-1.3712127,2.1495033</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H27N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1105054 0.3314832 0.8709053</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.10072943"
                        y3="-0.65294819"
                        z3="-1.66765312">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000063771 0.000050805 0.000017586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026062 0.000013909 0.000036673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000030898 -0.000028196 0.000003394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037844 -0.000027644 -0.000020410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025784 0.000028808 0.000042483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000076602 -0.000054295 -0.000113940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041170 -0.000004904 -0.000002586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000027119 -0.000072657 -0.000013556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026829 0.000017063 0.000011956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005987 0.000071311 0.000029228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011776 -0.000032995 0.000003734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009458 -0.000036872 -0.000021747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000045558 0.000060052 0.000004395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022642 0.000025076 0.000005691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016668 -0.000025006 -0.000010463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000019483 -0.000011836 -0.000002131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000066474 -0.000054331 -0.000052724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000028787 0.000000307 0.000025467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020569 0.000002957 0.000000669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019363 0.000007921 0.000025035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021471 0.000009390 0.000008151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007847 0.000003706 0.000006205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010901 -0.000003474 0.000001955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002053 -0.000003627 0.000018095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004698 0.000007317 -0.000008818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012782 -0.000016626 -0.000005421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004712 -0.000026699 -0.000017318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000398 -0.000010556 -0.000003792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002181 0.000008312 -0.000013241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000226 0.000015804 -0.000005430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006282 -0.000001390 -0.000005091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005596 0.000011433 0.000002071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010533 0.000005478 0.000004831</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000037614 0.000032090 0.000051282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002866 0.000004958 0.000003434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005343 0.000003724 0.000002694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000015783 0.000023921 0.000019795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000011809 -0.000001578 0.000016359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000010303 -0.000001566 -0.000013720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000005114 -0.000000341 -0.000006617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000011391 0.000005477 0.000006145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000006424 -0.000010605 0.000006154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000004375 0.000004507 -0.000000674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000000129 0.000003647 -0.000008108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000008463 0.000008831 -0.000004304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000008341 -0.000001559 -0.000008966</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.2006047"
                        y3="2.74000389"
                        z3="0.36271209"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.36252006"
                        y3="-1.94071525"
                        z3="0.42875802"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.27149866"
                        y3="-0.52255301"
                        z3="-0.2124079"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.04217693"
                        y3="-0.05607328"
                        z3="0.50427515"/>
                  <atom elementType="C"
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                        x3="-0.99656308"
                        y3="0.34971479"
                        z3="-0.60581377"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.04297764"
                        y3="-1.6392402"
                        z3="0.41717278"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.43187053"
                        y3="0.38443169"
                        z3="-0.08424638"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32405976"
                        y3="1.06021538"
                        z3="1.52672231"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.01702132"
                        y3="1.58378875"
                        z3="0.40309572"/>
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                        x3="-3.33475967"
                        y3="-2.98890623"
                        z3="0.17021894"/>
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                        x3="-5.46897491"
                        y3="-1.64621642"
                        z3="-0.16979761"/>
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                        id="a13"
                        x3="1.19919726"
                        y3="-0.80257831"
                        z3="-0.08756927"/>
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                        x3="2.52607548"
                        y3="-0.80724086"
                        z3="0.40195998"/>
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                        id="a15"
                        x3="2.34739056"
                        y3="1.57991914"
                        z3="0.89302711"/>
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                        id="a16"
                        x3="3.09711349"
                        y3="0.38756512"
                        z3="0.89697549"/>
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                        id="a17"
                        x3="0.82391186"
                        y3="4.02875089"
                        z3="0.71033816"/>
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                        x3="2.81768179"
                        y3="-3.19593358"
                        z3="-0.11948805"/>
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                        x3="-0.23394784"
                        y3="5.10756987"
                        z3="0.48813574"/>
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                        x3="3.91400463"
                        y3="-4.24993496"
                        z3="0.01365973"/>
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                        x3="-1.62253068"
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                        z3="-0.9903615"/>
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                        x3="-3.89004618"
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                        z3="-0.42320511"/>
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                        x3="-4.12104645"
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                        z3="2.27735405"/>
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                        z3="2.05325109"/>
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                        x3="-2.29421126"
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                        x3="-3.87042977"
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                        id="a33"
                        x3="-5.42920258"
                        y3="-1.76539845"
                        z3="-1.26845155"/>
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                        id="a34"
                        x3="0.73404436"
                        y3="-1.68637747"
                        z3="-0.53224533"/>
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                        id="a35"
                        x3="-2.08152042"
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                        z3="-1.60360666"/>
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                        id="a36"
                        x3="2.8110589"
                        y3="2.4960421"
                        z3="1.26964954"/>
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                        id="a37"
                        x3="4.12654489"
                        y3="0.36917939"
                        z3="1.26749952"/>
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                        id="a38"
                        x3="1.71186698"
                        y3="4.19671057"
                        z3="0.06606482"/>
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                        id="a39"
                        x3="1.15722871"
                        y3="4.00951059"
                        z3="1.76911582"/>
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                        id="a40"
                        x3="2.53048479"
                        y3="-3.04324106"
                        z3="-1.18021457"/>
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                        id="a41"
                        x3="1.90946622"
                        y3="-3.48590831"
                        z3="0.44945098"/>
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                        id="a42"
                        x3="-1.11809535"
                        y3="4.92217679"
                        z3="1.12242782"/>
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                        id="a43"
                        x3="-0.55878302"
                        y3="5.12242286"
                        z3="-0.56625392"/>
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                        id="a44"
                        x3="0.17704917"
                        y3="6.10146437"
                        z3="0.74303857"/>
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                        id="a45"
                        x3="3.56053016"
                        y3="-5.21942036"
                        z3="-0.38254598"/>
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                        id="a46"
                        x3="4.81353482"
                        y3="-3.94803692"
                        z3="-0.54972331"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.1976352"
                        y3="-4.38522563"
                        z3="1.0715945"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H27NO3/c1-6-19-13-8-9-15(20-7-2)14(10-13)16(18)12(5)17-11(3)4/h8-12,16-18H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,11,12,9,18,17,16,15,13,7,5,14,8,10,6,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:47OOONCCCC3CC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s2s8;s7;s7;s8;s3s13;s10;s14s15;s2;s3;s17;s18;s5;s6;s4;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028802</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H27NO3)]</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>
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                        y3="-0.65295"
                        z3="-1.66765"/>
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                        id="a2"
                        x3="0.20061"
                        y3="2.7400"
                        z3="0.36271"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.36252"
                        y3="-1.94072"
                        z3="0.42876"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.2715"
                        y3="-0.52255"
                        z3="-0.21241"/>
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                        id="a5"
                        x3="-2.04218"
                        y3="-0.05607"
                        z3="0.50428"/>
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                        id="a6"
                        x3="-0.99656"
                        y3="0.34972"
                        z3="-0.60581"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.04298"
                        y3="-1.63924"
                        z3="0.41717"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.43187"
                        y3="0.38443"
                        z3="-0.08425"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32406"
                        y3="1.06022"
                        z3="1.52672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.01702"
                        y3="1.58379"
                        z3="0.4031"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.33476"
                        y3="-2.98891"
                        z3="0.17022"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.46898"
                        y3="-1.64622"
                        z3="-0.1698"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1992"
                        y3="-0.80258"
                        z3="-0.08757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.52608"
                        y3="-0.80724"
                        z3="0.40196"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.34739"
                        y3="1.57992"
                        z3="0.89303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.09711"
                        y3="0.38757"
                        z3="0.89698"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.82391"
                        y3="4.02875"
                        z3="0.71034"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.81768"
                        y3="-3.19593"
                        z3="-0.11949"/>
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                        id="a19"
                        x3="-0.23395"
                        y3="5.10757"
                        z3="0.48814"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.91401"
                        y3="-4.24993"
                        z3="0.01366"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.62253"
                        y3="-0.93811"
                        z3="1.02448"/>
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                        id="a22"
                        x3="-1.2708"
                        y3="1.35499"
                        z3="-0.99036"/>
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                        id="a23"
                        x3="-3.89005"
                        y3="0.27551"
                        z3="-0.42321"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.12105"
                        y3="-1.4813"
                        z3="1.51959"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.06359"
                        y3="0.72317"
                        z3="2.27735"/>
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                        id="a26"
                        x3="-2.71862"
                        y3="1.96234"
                        z3="1.02147"/>
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                        id="a27"
                        x3="-1.40234"
                        y3="1.36026"
                        z3="2.05325"/>
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                        id="a28"
                        x3="-2.29421"
                        y3="-2.97634"
                        z3="0.54001"/>
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                        id="a29"
                        x3="-3.3076"
                        y3="-3.2119"
                        z3="-0.91178"/>
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                        id="a30"
                        x3="-3.87043"
                        y3="-3.80575"
                        z3="0.68797"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.00591"
                        y3="-0.70559"
                        z3="0.05941"/>
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                        id="a32"
                        x3="-6.05783"
                        y3="-2.48189"
                        z3="0.24733"/>
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                        id="a33"
                        x3="-5.4292"
                        y3="-1.7654"
                        z3="-1.26845"/>
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                        id="a34"
                        x3="0.73404"
                        y3="-1.68638"
                        z3="-0.53225"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.08152"
                        y3="-0.9115"
                        z3="-1.60361"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.81106"
                        y3="2.49604"
                        z3="1.26965"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.12655"
                        y3="0.36918"
                        z3="1.2675"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.71187"
                        y3="4.19671"
                        z3="0.06607"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.15723"
                        y3="4.00951"
                        z3="1.76912"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.53049"
                        y3="-3.04324"
                        z3="-1.18022"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.90947"
                        y3="-3.48591"
                        z3="0.44945"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.1181"
                        y3="4.92218"
                        z3="1.12243"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.55878"
                        y3="5.12242"
                        z3="-0.56625"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.17705"
                        y3="6.10146"
                        z3="0.74304"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.56053"
                        y3="-5.21942"
                        z3="-0.38255"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.81353"
                        y3="-3.94804"
                        z3="-0.54972"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.19764"
                        y3="-4.38523"
                        z3="1.07159"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <formula concise="C 16 H 27 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H27NO3/c1-6-19-13-8-9-15(20-7-2)14(10-13)16(18)12(5)17-11(3)4/h8-12,16-18H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,11,12,9,18,17,16,15,13,7,5,14,8,10,6,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:47OOONCCCC3CC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s2s8;s7;s7;s8;s3s13;s10;s14s15;s2;s3;s17;s18;s5;s6;s4;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/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-21958.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=000028802-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000028802</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 14 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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 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="47">0 0 0 2 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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">0.000211 0.000062 0.090627 0.025234</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.357415e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1624.1259126562</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.100729"
                                 y3="-0.652948"
                                 z3="-1.667653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.200605"
                                 y3="2.740004"
                                 z3="0.362712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.36252"
                                 y3="-1.940715"
                                 z3="0.428758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.271499"
                                 y3="-0.522553"
                                 z3="-0.212408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.042177"
                                 y3="-0.056073"
                                 z3="0.504275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.996563"
                                 y3="0.349715"
                                 z3="-0.605814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.042978"
                                 y3="-1.63924"
                                 z3="0.417173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.431871"
                                 y3="0.384432"
                                 z3="-0.084246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.32406"
                                 y3="1.060215"
                                 z3="1.526722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.017021"
                                 y3="1.583789"
                                 z3="0.403096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.33476"
                                 y3="-2.988906"
                                 z3="0.170219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.468975"
                                 y3="-1.646216"
                                 z3="-0.169798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.199197"
                                 y3="-0.802578"
                                 z3="-0.087569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.526075"
                                 y3="-0.807241"
                                 z3="0.40196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.347391"
                                 y3="1.579919"
                                 z3="0.893027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.097113"
                                 y3="0.387565"
                                 z3="0.896975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.823912"
                                 y3="4.028751"
                                 z3="0.710338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.817682"
                                 y3="-3.195934"
                                 z3="-0.119488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.233948"
                                 y3="5.10757"
                                 z3="0.488136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.914005"
                                 y3="-4.249935"
                                 z3="0.01366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.622531"
                                 y3="-0.938108"
                                 z3="1.024482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.270803"
                                 y3="1.354989"
                                 z3="-0.990362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.890046"
                                 y3="0.275507"
                                 z3="-0.423205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.121046"
                                 y3="-1.481296"
                                 z3="1.519592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.063587"
                                 y3="0.72317"
                                 z3="2.277354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.718615"
                                 y3="1.962343"
                                 z3="1.021474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.402336"
                                 y3="1.360258"
                                 z3="2.053251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.294211"
                                 y3="-2.976341"
                                 z3="0.540012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.307602"
                                 y3="-3.211901"
                                 z3="-0.911779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.87043"
                                 y3="-3.805754"
                                 z3="0.687973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.005905"
                                 y3="-0.705592"
                                 z3="0.059405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.057834"
                                 y3="-2.481889"
                                 z3="0.247326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.429203"
                                 y3="-1.765398"
                                 z3="-1.268452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.734044"
                                 y3="-1.686377"
                                 z3="-0.532245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.08152"
                                 y3="-0.911504"
                                 z3="-1.603607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.811059"
                                 y3="2.496042"
                                 z3="1.26965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.126545"
                                 y3="0.369179"
                                 z3="1.2675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.711867"
                                 y3="4.196711"
                                 z3="0.066065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.157229"
                                 y3="4.009511"
                                 z3="1.769116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.530485"
                                 y3="-3.043241"
                                 z3="-1.180215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.909466"
                                 y3="-3.485908"
                                 z3="0.449451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.118095"
                                 y3="4.922177"
                                 z3="1.122428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.558783"
                                 y3="5.122423"
                                 z3="-0.566254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.177049"
                                 y3="6.101464"
                                 z3="0.743039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.56053"
                                 y3="-5.21942"
                                 z3="-0.382546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.813535"
                                 y3="-3.948037"
                                 z3="-0.549723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.197635"
                                 y3="-4.385226"
                                 z3="1.071594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 27 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27NO3/c1-6-19-13-8-9-15(20-7-2)14(10-13)16(18)12(5)17-11(3)4/h8-12,16-18H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,11,12,9,18,17,16,15,13,7,5,14,8,10,6,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:47OOONCCCC3CC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s2s8;s7;s7;s8;s3s13;s10;s14s15;s2;s3;s17;s18;s5;s6;s4;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.162688 0.000000 5.096457 5.649000 0.000000 2.616674 4.799015 6.814139 0.000000 2.441281 3.587221 5.724363 1.497488 0.000000 1.464133 2.843367 5.031701 2.467986 1.578059 0.000000 3.738462 6.098257 7.411641 1.496176 2.552883 3.779297 0.000000 2.435610 2.408729 3.776001 3.814970 2.580952 1.521073 4.936694 0.000000 3.825637 3.248160 6.522906 2.535226 1.539791 2.610511 3.387157 3.262983 0.000000 3.711584 1.415980 4.233693 4.817357 3.472474 2.568143 5.999309 1.420690 3.563634 0.000000 3.718248 6.734706 6.783738 2.496658 3.222402 4.149191 1.544072 5.062773 4.388279 6.316785 0.000000 4.723529 7.187950 8.856653 2.468468 3.837431 4.916942 1.542093 6.241060 4.482571 7.268376 2.544268 0.000000 2.794408 3.708076 2.498383 4.481196 3.378469 2.533322 5.332463 1.413433 4.299915 2.443090 5.040164 6.721830 0.000000 4.178614 4.241733 1.408943 5.836982 4.630729 3.842282 6.621549 2.458083 5.317546 2.827414 6.258015 8.059256 1.414307 0.000000 4.840693 2.497143 3.693358 6.100352 4.700628 3.865482 7.171209 2.460380 4.742796 1.417721 7.326899 8.522507 2.820675 2.443687 0.000000 5.028107 3.769505 2.389677 6.528267 5.173329 4.360962 7.437678 2.840127 5.498923 2.449827 7.300529 8.868604 2.447009 1.413749 1.408477 0.000000 5.592619 1.473168 6.492946 6.191786 4.994268 4.310649 7.476542 3.750483 4.403228 2.471746 8.175194 8.519408 4.911134 5.136076 2.889834 4.296570 0.000000 4.921132 6.505149 1.474109 6.650844 5.819453 5.230354 7.055491 4.302599 6.874760 5.134318 6.162737 8.430471 2.889406 2.462275 4.904603 3.735337 7.540544 0.000000 6.211465 2.410381 7.913054 6.435508 5.471121 4.941204 7.748109 4.804058 4.672078 3.740212 8.675773 8.570415 6.108616 6.527644 4.389940 5.791508 1.527184 8.867346 0.000000 6.396303 7.922779 2.410174 8.097898 7.301047 6.756790 8.384040 5.797603 8.330697 6.525068 7.359300 9.739267 4.389157 3.732194 6.100390 4.791030 8.864010 1.526621 10.246636 0.000000 2.757025 4.158157 5.119652 2.102779 1.106663 2.169836 2.592098 2.683087 2.176622 3.703150 2.804865 4.089359 3.035980 4.197093 4.702980 4.903948 5.545580 5.110962 6.226239 6.530175 0.000000 2.125902 2.431896 5.860311 2.851870 2.195462 1.110703 4.316424 2.159196 2.744441 2.688534 4.947352 5.225438 3.401622 4.585857 4.085226 4.855578 3.798581 6.179404 4.164479 7.701004 3.072719 0.000000 3.192330 4.839921 7.631330 1.031473 2.093988 2.900189 2.096635 4.336557 2.621125 5.145258 3.364058 2.500050 5.212995 6.558952 6.506887 7.111668 6.131326 7.558886 6.127514 9.031815 2.951319 2.889184 0.000000 4.468446 6.150968 7.576592 2.154238 2.717320 4.199089 1.116409 5.175161 3.112634 6.086135 2.170701 2.167522 5.598983 6.774044 7.183613 7.482120 7.447692 7.332974 7.719235 8.631062 2.604374 4.740070 2.629482 0.000000 4.616231 4.288172 7.197808 2.791768 2.189591 3.567172 3.162351 4.232036 1.106322 4.572184 4.277039 4.169944 5.108042 6.091271 5.650581 6.322365 5.338076 7.462811 5.516441 8.862442 2.531042 3.780375 2.859450 2.559706 0.000000 4.085181 3.092017 7.250198 2.828932 2.190677 2.866025 3.884651 3.692964 1.106700 3.805348 5.061535 4.690981 4.921790 5.963318 5.082043 6.026452 4.112948 7.652464 4.043572 9.143289 3.100649 2.551964 2.510929 3.751478 1.797718 0.000000 4.241355 2.707590 6.019905 3.488833 2.194246 2.873408 4.318186 2.980846 1.103102 2.937051 5.118134 5.524345 4.003616 4.780923 3.931262 4.746383 3.725648 6.579379 4.225762 7.993602 2.527714 3.046458 3.673992 3.968703 1.793281 1.777543 0.000000 3.419991 6.239563 5.751826 2.746325 2.931342 3.749594 2.204794 4.372187 4.155511 5.637179 1.104376 3.514568 4.162091 5.287647 6.513724 6.364720 7.669616 5.158935 8.342481 6.359327 2.200059 4.706360 3.748198 2.555790 4.158928 4.980213 4.678827 0.000000 3.462640 7.025455 6.921234 2.779031 3.683173 4.256715 2.186356 5.253768 5.016435 6.590137 1.105072 2.770097 5.176427 6.445160 7.628749 7.566249 8.492804 6.176333 8.978904 7.354289 3.429097 5.001121 3.569308 3.093259 5.070986 5.554923 5.772874 1.786098 0.000000 4.812526 7.715314 7.474030 3.456706 4.175687 5.215450 2.190180 6.055062 5.174207 7.281175 1.105555 2.820412 5.943202 7.070231 8.228537 8.134756 9.133281 6.764223 9.628670 7.826201 3.659191 6.017320 4.229869 2.481432 4.867061 5.891421 5.885843 1.787256 1.796843 0.000000 5.200601 7.105272 9.456709 2.753972 4.041154 5.162334 2.202902 6.530984 4.339018 7.394652 3.515796 1.107069 7.207253 8.539459 8.700347 9.206598 8.335713 9.170032 8.203179 10.534186 4.494375 5.269649 2.381665 2.507301 3.951948 4.341628 5.425496 4.377666 3.808625 3.816590 0.000000 5.620059 8.151659 9.437630 3.437152 4.698522 5.861936 2.190559 7.102254 5.303246 8.161346 2.770946 1.104127 7.456322 8.747105 9.357511 9.616073 9.484790 8.911745 9.569510 10.130062 4.760162 6.258528 3.571015 2.524083 4.833108 5.612565 6.300565 3.807231 3.072494 2.594518 1.786964 0.000000 4.486936 7.392840 8.955761 2.704733 4.187636 4.955915 2.186062 6.354235 5.043709 7.454189 2.820184 1.105815 6.801264 8.185034 8.737194 9.056621 8.751527 8.448530 8.792836 9.752552 4.520255 5.206385 2.692348 3.092762 4.935772 5.146562 6.084332 3.816425 2.592446 3.228068 1.794151 1.790564 0.000000 2.392388 4.547346 2.810178 4.183438 3.382258 2.673216 4.870683 2.140155 4.597294 3.413052 4.329573 6.213729 1.093254 2.203859 3.911902 3.453694 5.849340 2.605893 6.938004 4.120921 2.921772 3.671402 5.024250 5.274845 5.302996 5.258142 4.531103 3.461802 4.336608 5.213624 6.836586 6.882600 6.207565 0.000000 1.016319 4.733711 5.901471 1.871568 2.275187 1.939947 2.908689 3.210147 3.707487 4.455816 3.005440 3.751061 3.615707 5.026241 5.661768 5.895654 6.180776 5.605659 6.634619 7.050319 2.668001 2.484013 2.464368 3.773420 4.324173 3.944102 4.358303 2.983939 2.696985 4.102221 4.267178 4.658662 3.471087 3.110570 0.000000 5.817729 2.774261 4.549288 6.950246 5.536514 4.756266 8.050161 3.457234 5.338271 2.191277 8.310505 9.369593 3.914210 3.427212 1.093670 2.160183 2.571144 5.859039 4.086919 6.949979 5.613396 4.803254 7.259569 7.995985 6.218521 5.560910 4.433591 7.519517 8.647384 9.202895 9.458013 10.221654 9.617887 5.005342 6.618482 0.000000 6.081469 4.674661 2.573486 7.597129 6.230288 5.454899 8.455644 3.934217 6.492691 3.448422 8.255412 9.909674 3.431995 2.166709 2.184379 1.094238 4.960875 4.043129 6.486421 4.790981 5.900842 5.933054 8.193472 8.456392 7.269327 7.032419 5.671699 7.276527 8.534631 9.039775 10.260661 10.625014 10.114336 4.355853 6.958698 2.500811 0.000000 5.868191 2.119884 6.365862 6.868984 5.689556 4.752514 8.203648 4.024233 5.315998 2.724658 8.781366 9.260665 5.027855 5.080875 2.816977 4.137501 1.109848 7.477196 2.189521 8.729146 6.197027 4.252969 6.855411 8.268941 6.305573 5.053155 4.657535 8.229578 9.002154 9.776925 9.143119 10.247185 9.398008 5.993733 6.578104 2.355656 4.682320 0.000000 6.216774 2.122440 6.485758 6.639252 5.325880 4.865513 7.796043 4.135492 4.569078 2.787435 8.468310 8.924865 5.158027 5.190757 2.843754 4.200271 1.110172 7.631669 2.186782 8.882561 5.723677 4.533933 6.650116 7.620460 5.373419 4.446575 3.694678 7.888299 8.903410 9.355458 8.744472 9.824014 9.271326 6.157799 6.788309 2.296782 4.724455 1.800847 0.000000 4.374564 6.422997 2.120528 6.399495 5.715760 4.927693 6.908928 4.165846 6.908869 5.119263 6.018947 8.183152 2.826088 2.739159 5.070056 4.050459 7.516625 1.109477 8.767052 2.189880 5.151681 5.816379 7.267074 7.346529 7.578541 7.579997 6.731507 5.122631 5.846688 6.711428 8.937070 8.724231 8.062090 2.342679 5.098446 6.063350 4.492586 7.391905 7.766962 0.000000 4.644251 6.456757 2.121183 6.005158 5.232806 4.926519 6.232400 4.177039 6.304799 5.147857 5.275120 7.629504 2.827213 2.749131 5.104032 4.076098 7.597144 1.110240 8.856838 2.189024 4.392829 5.968371 6.967360 6.444435 6.766744 7.171456 6.084861 4.235417 5.398687 5.793651 8.398535 8.032856 7.730938 2.362976 5.174029 6.104861 4.521763 7.694717 7.647789 1.799286 0.000000 6.234330 2.660454 8.225350 6.005333 5.100884 4.889683 7.218346 4.944652 4.066025 4.027529 8.270764 7.983971 6.293390 6.828271 4.820053 6.195282 2.177021 9.106944 1.103817 10.520410 5.882771 4.148739 5.627098 7.083779 4.769743 3.366374 3.692491 8.006812 8.665747 9.161925 7.529441 8.943546 8.308166 7.059840 6.510859 4.620179 6.946732 3.106588 2.535402 9.058818 8.961859 0.000000 5.904379 2.667502 8.139692 6.272941 5.492114 4.792907 7.669865 4.864390 4.898804 3.993085 8.604772 8.371478 6.198812 6.753866 4.808813 6.158368 2.176615 8.988614 1.103393 10.401117 6.355473 3.857512 5.883058 7.787784 5.806339 4.143894 4.661252 8.356166 8.782730 9.604813 8.001771 9.419503 8.464996 6.930535 6.308970 4.650189 6.921581 2.532315 3.104388 8.752062 9.012617 1.790133 0.000000 7.284657 3.382989 8.655787 7.528809 6.549598 6.023237 8.822319 5.782196 5.681892 4.607657 9.761954 9.630026 7.028548 7.305098 5.017694 6.418653 2.171553 9.703531 1.105314 11.029429 7.271401 5.256423 7.200220 8.750709 6.463891 5.059122 5.166251 9.410361 10.080674 10.702247 9.221295 10.620426 9.867303 7.911198 7.732374 4.496042 6.980879 2.538118 2.527816 9.636555 9.747059 1.792220 1.792824 0.000000 6.650677 8.671617 3.383390 8.292534 7.670523 7.199459 8.442190 6.425002 8.815187 7.305500 7.268134 9.713136 5.017111 4.599225 7.023518 5.769767 9.706294 2.171524 11.036434 1.105362 6.868295 8.181325 9.257805 8.752046 9.288077 9.642440 8.593911 6.337232 7.175058 7.639609 10.587098 10.020167 9.671111 4.527011 7.202906 7.925895 5.854525 9.606369 9.776435 2.536341 2.534422 11.269715 11.133562 11.869174 0.000000 6.861916 8.175668 2.663121 8.787235 7.953558 7.227106 9.203437 6.179477 8.963229 6.776613 8.236077 10.543848 4.813620 4.000347 6.222676 4.882262 9.007441 2.175819 10.419129 1.103493 7.277413 8.083033 9.675053 9.497032 9.584445 9.702295 8.578492 7.256154 8.162466 8.772878 11.311267 10.998706 10.497341 4.664511 7.607430 6.989004 4.734196 8.737074 9.059148 2.535447 3.105725 10.800973 10.542074 11.142742 1.792870 0.000000 7.036052 8.200467 2.662008 8.506284 7.615686 7.225860 8.710707 6.185999 8.508377 6.796494 7.713570 10.123566 4.813487 4.005559 6.248059 4.901140 9.072349 2.176548 10.492499 1.103619 6.764553 8.191797 9.453435 8.822356 8.959627 9.387687 8.082940 6.664203 7.851054 8.097940 10.893873 10.463114 10.247698 4.674671 7.658409 7.022369 4.758970 8.991094 8.955569 3.106599 2.536051 10.718550 10.756461 11.235823 1.793406 1.788613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H27NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.969378"
                                 y3="-0.790501"
                                 z3="1.772336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.237514"
                                 y3="2.851509"
                                 z3="0.157671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.620331"
                                 y3="-1.652494"
                                 z3="-0.268598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.092207"
                                 y3="-0.603086"
                                 z3="0.253963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.862554"
                                 y3="-0.01003"
                                 z3="-0.36143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.876638"
                                 y3="0.322103"
                                 z3="0.825132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.787063"
                                 y3="-1.680051"
                                 z3="-0.517959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.565698"
                                 y3="0.474418"
                                 z3="0.366733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.161993"
                                 y3="1.194318"
                                 z3="-1.272932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.109268"
                                 y3="1.743039"
                                 z3="0.02985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.024004"
                                 y3="-3.015753"
                                 z3="-0.384544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.230559"
                                 y3="-1.811593"
                                 z3="0.008411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.388408"
                                 y3="-0.671412"
                                 z3="0.27722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.730142"
                                 y3="-0.566065"
                                 z3="-0.157427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.454464"
                                 y3="1.84937"
                                 z3="-0.404977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.260109"
                                 y3="0.698222"
                                 z3="-0.502965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.810057"
                                 y3="4.195888"
                                 z3="-0.029585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.117568"
                                 y3="-2.981258"
                                 z3="0.124611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.305309"
                                 y3="5.197681"
                                 z3="0.261381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.267057"
                                 y3="-3.966089"
                                 z3="-0.07376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.38339"
                                 y3="-0.812998"
                                 z3="-0.953333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.211854"
                                 y3="1.2682"
                                 z3="1.300729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.755188"
                                 y3="0.140317"
                                 z3="0.521812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.834383"
                                 y3="-1.410379"
                                 z3="-1.600274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.858095"
                                 y3="0.906058"
                                 z3="-2.083053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.616554"
                                 y3="2.019928"
                                 z3="-0.692822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.238015"
                                 y3="1.58845"
                                 z3="-1.728737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.97307"
                                 y3="-2.91851"
                                 z3="-0.709703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.023683"
                                 y3="-3.350139"
                                 z3="0.668722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.501694"
                                 y3="-3.796252"
                                 z3="-1.004936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.803657"
                                 y3="-0.87659"
                                 z3="-0.143021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.763928"
                                 y3="-2.623741"
                                 z3="-0.516022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.223194"
                                 y3="-2.044045"
                                 z3="1.089493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.950992"
                                 y3="-1.616764"
                                 z3="0.609156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.933856"
                                 y3="-1.083769"
                                 z3="1.643184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.886494"
                                 y3="2.819596"
                                 z3="-0.665987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.301453"
                                 y3="0.764305"
                                 z3="-0.8325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.666107"
                                 y3="4.333911"
                                 z3="0.663155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.180376"
                                 y3="4.303037"
                                 z3="-1.070673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.78683"
                                 y3="-2.954003"
                                 z3="1.183294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.244526"
                                 y3="-3.249328"
                                 z3="-0.506712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.157069"
                                 y3="5.041455"
                                 z3="-0.423097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.666799"
                                 y3="5.08701"
                                 z3="1.297988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.066203"
                                 y3="6.230022"
                                 z3="0.127326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.946904"
                                 y3="-4.986543"
                                 z3="0.205526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.13105"
                                 y3="-3.68597"
                                 z3="0.552935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.593304"
                                 y3="-3.976507"
                                 z3="-1.128003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 27 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27NO3/c1-6-19-13-8-9-15(20-7-2)14(10-13)16(18)12(5)17-11(3)4/h8-12,16-18H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,11,12,9,18,17,16,15,13,7,5,14,8,10,6,4,1,3,2/E:(3,4)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:47OOONCCCC3CC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s2s8;s7;s7;s8;s3s13;s10;s14s15;s2;s3;s17;s18;s5;s6;s4;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2951457 0.2341855 0.1394837</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= 15225 NPrTT= 75967 LenC2= 13227 LenP2D= 40844.</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= 254 RedAO= T EigKep= 4.50D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 243 243 244 244 244 MxSgAt= 47 MxSgA2= 47.</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">-904.698619645658</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.831657466093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133037820435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.099845077965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268187611872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.109102194366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009257116400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.116676516282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007574321916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117427807288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000751291006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117483222183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055414895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117489064170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005841987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117681157793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192093622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117681554240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117681517478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117681833737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117681839444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117681839723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117681839819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.117681839810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-905.117681840</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.005325706113e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.358515915318e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.928739750211e+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=532916533.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215668 IEndB=      215668 NGot=   939524096 MDV=   414898124</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898124 LenY=   414833167</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=  32385 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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523368 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=532714527.</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= 32385 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.18D+02 9.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.11D+02 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.11D-01 6.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.07D-04 6.16D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 8.81D-09 7.95D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 6.70D-13 7.54D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 5.13D-16 2.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 635 with 144 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 200.29 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">227.272 9.998 239.693 8.728 -5.483 133.910</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.783 18.487 381.231 32.587 -14.726 231.720</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">PT4437.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 17:18:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.77929 -18.77237 -18.71955 -13.99328 -9.95191 -9.94740 -9.94461 -9.94302 -9.93719 -9.93227 -9.92787 -9.90025 -9.89747 -9.89233 -9.89219 -9.89194 -9.88759 -9.88431 -9.88395 -9.88203 -0.95346 -0.94752 -0.89919 -0.82682 -0.76549 -0.71428 -0.70368 -0.68659 -0.67969 -0.65375 -0.63816 -0.62277 -0.59676 -0.57902 -0.55423 -0.54644 -0.52294 -0.51488 -0.50674 -0.47206 -0.45722 -0.43854 -0.43361 -0.42569 -0.41885 -0.41641 -0.40950 -0.39158 -0.38448 -0.37653 -0.36699 -0.36015 -0.35595 -0.35170 -0.35001 -0.34389 -0.34271 -0.34126 -0.33503 -0.33305 -0.33030 -0.32945 -0.31542 -0.31081 -0.30765 -0.30500 -0.29576 -0.29366 -0.28123 -0.27425 -0.26486 -0.25100 -0.23071 -0.21554 -0.19327 -0.18314 -0.16224</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.02854 -0.00314 0.05610 0.06358 0.06981 0.08102 0.08918 0.09188 0.09407 0.09680 0.10116 0.10708 0.11185 0.11684 0.11999 0.12468 0.12809 0.13449 0.13935 0.14795 0.15915 0.16087 0.16444 0.16503 0.16754 0.16853 0.17256 0.17570 0.17907 0.18053 0.18253 0.18620 0.18873 0.19208 0.19383 0.19480 0.19980 0.20302 0.20609 0.21626 0.22200 0.22866 0.23687 0.24104 0.25249 0.26188 0.26863 0.27318 0.27768 0.27810 0.28065 0.28485 0.29224 0.29543 0.29855 0.30205 0.30630 0.31919 0.32012 0.32836 0.33072 0.33492 0.33966 0.34218 0.35918 0.36804 0.37825 0.38057 0.38611 0.39142 0.39798 0.40754 0.40934 0.41464 0.41685 0.43263 0.43463 0.44613 0.45098 0.45839 0.46909 0.47240 0.48261 0.48745 0.49418 0.51925 0.55390 0.55706 0.55842 0.56989 0.58682 0.59855 0.62320 0.63177 0.65678 0.66712 0.69130 0.69980 0.71676 0.74291 0.75915 0.79829 0.80662 0.83713 0.83811 0.84720 0.85824 0.86342 0.87614 0.88109 0.89550 0.91634 0.94027 0.94560 0.95003 0.96410 0.97340 0.98989 1.00776 1.00855 1.01658 1.02593 1.03225 1.05313 1.05846 1.06242 1.07695 1.08054 1.08135 1.08838 1.09241 1.09497 1.09714 1.09882 1.11394 1.13138 1.14629 1.15625 1.16146 1.16548 1.18397 1.20844 1.23092 1.27331 1.27578 1.28311 1.28999 1.30104 1.31461 1.36594 1.41855 1.43412 1.49647 1.54769 1.78858 1.79818 1.85982 22.32684 22.49644 22.50643 22.51174 22.55256 22.56790 22.60143 22.62701 22.62929 22.63398 22.63820 22.66996 22.67491 22.71761 22.74394 22.81832 31.51316 41.57391 41.59031 41.60084</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N 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 H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.479214 -0.287823 -0.273670 -0.414072 -0.126697 -0.201362 -0.024765 0.333085 -0.713998 0.143461 -0.665351 -0.716622 -0.514889 0.344634 -0.335216 -0.398465 -0.240554 -0.235428 -0.688778 -0.689667 0.233314 0.224941 0.268913 0.195824 0.208797 0.206671 0.253880 0.222926 0.218138 0.207399 0.211380 0.219990 0.223894 0.290680 0.358438 0.240739 0.245190 0.210520 0.200775 0.213325 0.200684 0.226014 0.231869 0.207511 0.204647 0.230728 0.228200</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N 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="20">-0.120777 -0.287823 -0.273670 -0.145159 0.106617 0.023579 0.171059 0.333085 -0.044649 0.143461 -0.016887 -0.061357 -0.224209 0.344634 -0.094477 -0.153275 0.170742 0.178581 -0.023385 -0.026092</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">1.09414849e+00 3.71970846e-01 -8.74829922e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.27271949e+02 9.99830380e+00 2.39692915e+02 8.72815164e+00 -5.48280933e+00 1.33909807e+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">-10.3909 -7.9333 -1.8998 -0.0003 0.0005 0.0006 15.6231 26.3221 37.5934</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">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|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="135">15.0877 26.0282 37.5604 48.3287 62.6585 75.6487 85.6485 96.8211 104.6877 110.5759 129.6995 164.2403 178.5776 206.8825 210.9981 222.3078 229.5413 235.1543 242.4747 243.5078 246.6386 268.8559 310.6012 338.6742 354.1872 364.1423 382.9391 401.9151 424.2874 437.2072 465.7211 472.7088 500.1552 539.8791 597.5011 614.2185 622.3901 688.1342 704.4393 730.4268 768.5978 799.2462 815.4696 823.2721 831.1880 832.8853 867.9838 877.7251 897.8464 902.5975 906.3800 919.4064 925.7854 951.9809 966.9834 984.8077 999.9567 1037.7942 1039.6482 1065.6395 1091.0419 1100.4278 1115.2080 1116.4204 1119.4860 1136.4773 1136.5070 1142.6539 1161.7437 1167.5347 1184.1147 1187.3502 1239.2837 1243.9939 1260.2618 1260.9829 1274.0163 1288.8891 1303.0825 1316.9184 1333.7008 1345.4988 1360.4839 1368.3828 1379.3704 1379.8900 1386.1354 1393.7288 1397.9538 1398.7397 1405.8531 1427.0718 1441.7200 1460.3639 1460.4636 1463.4973 1465.6020 1466.0743 1470.3984 1473.5686 1477.7962 1478.3071 1483.9091 1487.2799 1490.9940 1498.3542 1594.6524 1617.4142 2894.6647 2948.3001 2951.4507 2958.4376 2974.5443 2975.4140 2982.0051 2994.2916 2994.9547 3004.9619 3008.5767 3015.3303 3066.8212 3067.0669 3079.7133 3084.2817 3089.6432 3089.8022 3091.5375 3092.1317 3102.0972 3102.8465 3134.3040 3150.0754 3167.5248 3171.5185 3412.2775</array>
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                         dictRef="cc:dipole"
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         </module>
      </module>
   </module>
</module>
