<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195297</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.09427"
                        y3="2.46267"
                        z3="1.86149"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.97933"
                        y3="-2.62174"
                        z3="1.2918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.25258"
                        y3="-1.20569"
                        z3="0.52399"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.91579"
                        y3="-2.24336"
                        z3="1.04093"/>
                  <atom elementType="O"
                        id="a5"
                        x3="7.30679"
                        y3="-1.17665"
                        z3="-1.31376"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.98777"
                        y3="1.17055"
                        z3="-0.80924"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.66205"
                        y3="1.31299"
                        z3="0.52951"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.55025"
                        y3="0.18366"
                        z3="-0.20052"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-6.09781"
                        y3="-1.91175"
                        z3="0.90996"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.07721"
                        y3="-0.00961"
                        z3="-0.64981"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47983"
                        y3="2.39495"
                        z3="-0.10662"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3972"
                        y3="0.42924"
                        z3="-0.63598"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.49561"
                        y3="2.08191"
                        z3="1.04021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.38118"
                        y3="0.8921"
                        z3="-0.55139"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.94503"
                        y3="1.62163"
                        z3="0.98926"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.85613"
                        y3="-0.26326"
                        z3="0.06655"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.31852"
                        y3="1.83199"
                        z3="-1.06465"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.24025"
                        y3="-0.50111"
                        z3="0.17597"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.16458"
                        y3="0.43801"
                        z3="-0.32736"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.6791"
                        y3="1.6169"
                        z3="-0.95123"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.0760"
                        y3="0.84661"
                        z3="0.38081"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.67949"
                        y3="-1.74618"
                        z3="0.82874"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.45103"
                        y3="-0.37809"
                        z3="0.9441"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.05938"
                        y3="-0.9939"
                        z3="0.41902"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.76675"
                        y3="1.38039"
                        z3="-0.71427"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.54925"
                        y3="1.15014"
                        z3="-0.72317"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.53948"
                        y3="-1.06954"
                        z3="0.40103"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.86242"
                        y3="0.69927"
                        z3="-1.24879"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.25896"
                        y3="-0.52131"
                        z3="-0.68688"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.80511"
                        y3="-3.43055"
                        z3="0.2065"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.44702"
                        y3="-1.45032"
                        z3="-0.45037"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.25991"
                        y3="-0.67411"
                        z3="-1.52615"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.29465"
                        y3="-0.6065"
                        z3="0.26667"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.31485"
                        y3="3.0169"
                        z3="0.27883"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.03375"
                        y3="3.00181"
                        z3="-0.88998"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.05271"
                        y3="-0.46962"
                        z3="-0.57847"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.64984"
                        y3="0.9636"
                        z3="-1.58154"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.8548"
                        y3="3.02387"
                        z3="1.5233"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.00272"
                        y3="1.48734"
                        z3="1.83899"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.17326"
                        y3="-1.01275"
                        z3="0.48311"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.94941"
                        y3="2.72934"
                        z3="-1.56822"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.37295"
                        y3="2.35412"
                        z3="-1.35233"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.92209"
                        y3="-0.79672"
                        z3="1.80183"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.46339"
                        y3="2.33793"
                        z3="-1.13908"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.46342"
                        y3="-2.76558"
                        z3="1.35892"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.44927"
                        y3="2.12657"
                        z3="-0.22015"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.57784"
                        y3="0.77626"
                        z3="-0.53131"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.43773"
                        y3="1.27758"
                        z3="-1.8131"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.42248"
                        y3="1.10328"
                        z3="-2.09212"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.74932"
                        y3="-3.63783"
                        z3="0.01381"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.25089"
                        y3="-4.20164"
                        z3="0.84471"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.36505"
                        y3="-3.30434"
                        z3="-0.72676"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.94677"
                        y3="-0.50632"
                        z3="-0.21508"/>
                  <atom elementType="H"
                        id="a54"
                        x3="9.07125"
                        y3="-2.08491"
                        z3="-1.08841"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.13426"
                        y3="-1.97212"
                        z3="0.46149"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
               </bondArray>
               <formula concise="C 22 H 24 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2591999999997</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/C22H24N4O5/c1-24-17-6-5-15(13-16(17)20(27)23-22(24)29)25-8-10-26(11-9-25)21(28)14-4-7-18(30-2)19(12-14)31-3/h4-7,12-13,23H,8-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,31,30,25,17,20,28,10,11,12,13,23,16,21,14,18,19,29,27,22,15,24,9,8,6,7,2,1,3,5,4/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:55O1O1O1OONNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7s10;s7s11;s6;s1s7;s14;s14;s16;s8s18;s17s19;s15;s2s9s18;s21;s3s8s9;s21;s8;s4s23;s25;s5s27s28;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s25;s9;s26;s26;s26;s28;s30;s30;s30;s31;s31;s31;/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-9964.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=000195297.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000195297</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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="58">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 23 23 25 25 26 26 26 27 28 28 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">15 22 24 27 30 29 31 10 11 14 12 13 15 19 24 26 22 24 45 12 32 33 13 34 35 36 37 38 39 16 17 21 18 40 20 41 19 22 20 42 23 25 27 43 28 44 46 47 48 29 29 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.2208 1.213 1.2164 1.3889 1.4553 1.3858 1.4562 1.4991 1.5003 1.4442 1.4865 1.4875 1.3974 1.4145 1.4247 1.485 1.4303 1.4171 1.0316 1.5384 1.1149 1.1151 1.5378 1.1102 1.1161 1.114 1.1151 1.1179 1.1135 1.3937 1.4232 1.5 1.4087 1.0962 1.3821 1.0932 1.4106 1.4728 1.4194 1.0889 1.3992 1.4004 1.3992 1.0912 1.3965 1.0906 1.1029 1.1111 1.103 1.4148 1.401 1.09 1.0931 1.0957 1.0956 1.0937 1.0952 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">27 29 10 10 11 12 12 13 19 19 24 22 22 24 6 6 6 12 12 32 6 6 6 13 13 34 7 7 7 10 10 36 7 7 7 11 11 38 6 6 16 1 1 7 14 14 18 14 14 20 16 16 19 8 8 18 17 17 19 15 15 23 2 2 9 21 21 27 3 3 8 21 21 28 8 8 8 46 46 47 4 4 23 25 25 29 5 5 27 4 4 4 50 50 51 5 5 5 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">30 31 11 14 14 13 15 15 24 26 26 24 45 45 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 16 17 17 7 21 21 18 40 40 20 41 41 19 22 22 18 20 20 19 42 42 23 25 25 9 18 18 27 43 43 8 9 9 28 44 44 46 47 48 47 48 48 23 29 29 29 49 49 27 28 28 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">113.8705 114.3762 112.7697 114.5367 113.6036 115.9006 123.5638 119.5276 122.527 120.6916 116.7809 125.327 118.1621 116.5108 111.0096 106.6241 112.976 109.5217 109.4016 107.1596 113.4463 111.4156 105.7141 109.4023 110.0137 106.5686 110.3291 109.5365 109.852 109.5268 110.2559 107.2853 110.2793 109.3883 108.7362 110.7669 111.0889 106.4828 124.5992 116.3432 118.8777 119.964 123.6139 116.4033 120.6156 121.5355 117.8488 121.0633 119.0682 119.8626 120.248 118.0468 121.705 119.3548 121.5884 119.0567 120.1336 119.4496 120.4144 119.4086 119.4816 121.0774 117.8511 127.3923 114.7566 118.9989 121.4866 119.5101 122.1407 121.5303 116.329 120.026 120.1348 119.8279 110.7737 110.0589 110.791 107.6416 109.829 107.6442 116.7186 122.9555 120.1683 119.5701 121.2318 119.1961 123.3057 116.3965 120.1361 109.2219 102.0732 110.8271 111.2355 111.4277 111.6707 108.8525 102.1095 111.0559 111.4076 111.2395 111.8029</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">30 30 27 27 27 31 31 29 29 29 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 24 24 26 26 19 19 26 26 19 19 19 24 24 24 24 24 45 45 22 22 45 45 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 6 6 17 17 6 6 16 16 1 1 7 7 14 14 40 40 14 14 41 41 16 16 22 22 16 16 19 19 8 8 18 18 15 15 25 25 15 15 23 23 21 21 43 43 21 21 44 44 4 4 23 23 25 25 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">27 27 30 30 30 29 29 31 31 31 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 19 19 19 19 24 24 24 24 26 26 26 26 26 26 22 22 22 22 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">23 29 50 51 52 27 28 53 54 55 12 32 33 12 32 33 13 34 35 13 34 35 16 17 16 17 10 36 37 10 36 37 11 38 39 11 38 39 1 21 1 21 18 20 18 20 3 9 3 9 46 47 48 46 47 48 2 18 2 18 3 8 3 8 7 36 37 7 36 37 7 36 37 7 38 39 7 38 39 7 38 39 18 40 18 40 20 41 20 41 23 25 23 25 19 22 19 22 19 42 19 42 8 20 8 20 2 9 2 9 17 42 17 42 27 43 27 43 28 44 28 44 4 29 4 29 29 49 29 49 5 28 5 28 5 27 5 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">118.0869 -66.4774 -68.5412 173.6295 54.5915 -62.0176 122.6083 -70.1041 172.0089 52.6916 -35.5576 -154.7827 87.7641 -167.5449 73.2299 -44.2233 -22.9703 -146.9605 97.6637 109.4765 -14.5137 -129.8895 13.3445 -161.7087 -118.2433 66.7036 -26.8238 -147.4668 94.932 164.7462 44.1032 -73.4979 -30.3529 -152.4096 91.6787 138.5734 16.5167 -99.395 172.3253 -9.198 4.2923 -177.2309 -0.0803 179.8532 -179.8259 0.1075 -179.9788 0.0239 -0.2238 179.7789 -61.1353 179.9455 61.0122 119.1049 0.1857 -118.7476 -179.7989 0.1946 0.0941 -179.9124 179.9128 -0.0899 0.0181 -179.9845 62.7364 -176.6148 -58.7801 -179.7912 -59.1424 58.6923 -62.6142 58.0346 175.8693 58.0752 179.3144 -62.5563 -176.8459 -55.6067 62.5225 -60.0991 61.1401 179.2694 -174.6239 5.4834 0.3131 -179.5795 175.7144 -3.4021 0.3639 -178.7526 90.85 -87.1028 -87.5653 94.4819 -0.7069 179.4514 179.1897 -0.6521 -0.6416 179.9265 178.468 -0.964 -179.639 0.4259 0.1969 -179.7383 -0.4127 179.5945 179.7479 -0.2448 -179.6908 -0.2643 0.2429 179.6693 -177.6023 1.6349 0.3169 179.5541 176.8991 -1.8737 -1.0186 -179.7914 176.6219 1.0515 -2.6306 -178.2011 0.3311 -179.1604 179.1077 -0.3838 7.7725 -177.019 -176.9434 -1.735 176.56 1.03 -3.9381 -179.4681</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">307</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 19538 LenP2D= 59162.</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= 358 RedAO= T EigKep= 3.26D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 20 out of a maximum of 307</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="159">0.00185 0.00222 0.00489 0.00559 0.00575 0.00751 0.00859 0.00943 0.00955 0.01099 0.01200 0.01283 0.01371 0.01409 0.01442 0.01623 0.01668 0.01699 0.01785 0.01788 0.01808 0.01894 0.01945 0.01999 0.02007 0.02040 0.02076 0.02094 0.02104 0.02122 0.02126 0.02147 0.02214 0.02533 0.02680 0.02808 0.03664 0.03701 0.04210 0.04231 0.04998 0.05196 0.05409 0.05603 0.05841 0.06072 0.07185 0.07580 0.07894 0.08919 0.09014 0.09025 0.09250 0.09449 0.10054 0.10087 0.10649 0.10704 0.10711 0.12575 0.15533 0.15700 0.15811 0.15877 0.15982 0.15996 0.16000 0.16001 0.16005 0.16007 0.16019 0.16027 0.16059 0.16201 0.16451 0.16746 0.19294 0.20930 0.21630 0.22242 0.22417 0.22470 0.22703 0.23412 0.23754 0.24038 0.24145 0.24345 0.24670 0.24772 0.24956 0.24968 0.24999 0.25007 0.25043 0.25204 0.25877 0.26250 0.26689 0.27864 0.29273 0.30153 0.31048 0.31620 0.31810 0.31923 0.32052 0.32075 0.32131 0.32200 0.32477 0.32509 0.32559 0.32740 0.33060 0.33342 0.33352 0.33372 0.34064 0.34165 0.34173 0.34226 0.34250 0.34327 0.34426 0.34492 0.34582 0.34684 0.34754 0.34815 0.34868 0.34938 0.36836 0.37781 0.38123 0.38795 0.39451 0.40029 0.40786 0.41663 0.41929 0.42559 0.42644 0.42951 0.42995 0.43486 0.43728 0.45455 0.45739 0.46049 0.46727 0.47257 0.47770 0.48410 0.49240 0.50129 0.81024 0.95381 0.97876</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06232752D-07.</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="297">2.40927 2.39158 2.38945 2.67225 2.80214 2.66794 2.80465 2.79275 2.78933 2.64397 2.79708 2.80993 2.63818 2.68092 2.65589 2.78638 2.66549 2.66548 1.93627 2.90499 2.09326 2.10069 2.90915 2.08714 2.10132 2.07643 2.09866 2.08728 2.09320 2.68682 2.70948 2.84952 2.66459 2.06647 2.65317 2.06718 2.69524 2.79666 2.68283 2.06571 2.67855 2.67891 2.66462 2.07046 2.66276 2.06785 2.08759 2.07824 2.08772 2.69508 2.66935 2.06834 2.09121 2.07932 2.08753 2.09009 2.07928 2.08741 2.00463 2.00424 2.04214 2.10138 2.13916 2.01925 2.19186 2.04862 2.13567 2.10204 2.04547 2.24170 2.03931 2.00218 1.92438 1.91033 1.94583 1.88999 1.91689 1.87494 1.94503 1.90858 1.94872 1.86578 1.92176 1.87053 1.93106 1.92168 1.92107 1.91397 1.90381 1.87122 1.95067 1.89242 1.90508 1.92829 1.91421 1.87125 2.11460 2.12902 2.03954 2.10771 2.09967 2.07547 2.11863 2.13537 2.02901 2.12648 2.09878 2.05762 2.11669 2.07277 2.09369 2.10288 2.12681 2.05348 2.11144 2.06782 2.10382 2.13086 2.06800 2.08006 2.10841 2.18895 1.98582 2.10773 2.12103 2.05385 2.16212 2.11447 2.00660 2.09966 2.07898 2.10404 1.93141 1.87677 1.93266 1.90719 1.90921 1.90607 2.05820 2.13382 2.09000 2.10440 2.11806 2.06042 2.13381 2.06498 2.08402 1.92031 1.83862 1.93932 1.91737 1.91565 1.93139 1.91698 1.83829 1.93886 1.91944 1.91684 1.93218 2.07720 -1.11636 -1.12731 3.09020 0.99791 -1.11950 2.05193 -1.12895 3.08800 0.99521 -0.34155 -2.41884 1.79246 2.76686 0.68958 -1.38231 -0.62130 -2.68026 1.53585 2.55425 0.49529 -1.57178 0.21173 -2.92091 -2.96494 0.18560 -0.71368 -2.83223 1.39175 2.66617 0.54762 -1.51159 -0.25481 -2.38443 1.86573 2.66892 0.53930 -1.49373 2.80776 -0.36148 -0.09199 3.02196 0.00089 3.13862 3.14050 -0.00496 -3.14155 0.00103 0.00197 -3.13863 -1.05014 -3.13198 1.07001 2.08956 0.00772 -2.07348 -3.14001 0.00057 -0.00025 3.14032 3.14073 -0.00183 0.00094 3.14157 1.03629 -3.12379 -1.07938 3.12593 -1.03415 1.01026 -1.11468 1.00842 3.05283 0.94568 3.05456 -1.16957 3.03023 -1.14408 0.91498 -1.22670 0.88217 2.94123 -3.13243 0.02985 0.00066 -3.12025 -3.13881 0.03008 0.01136 -3.10293 2.23862 -0.80305 -0.87545 2.36606 -0.01161 3.13879 3.11050 -0.02229 -0.01264 -3.13878 3.10227 -0.02387 -3.13491 0.01039 -0.00222 -3.14011 -0.00826 3.13441 -3.14117 0.00150 -3.13628 -0.01047 0.00155 3.12736 -3.04592 0.05842 -0.00491 3.09943 3.04829 -0.05929 0.00364 -3.10393 3.11118 0.02019 0.00544 -3.08554 -0.01799 -3.13217 3.08910 -0.02508 0.04900 -3.12275 3.13771 -0.03404 -3.13748 0.03308 -0.02242 -3.13504</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000068 0.000012 0.004622 0.001263</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">-2.169385e-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="58">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 23 23 25 25 26 26 26 27 28 28 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">15 22 24 27 30 29 31 10 11 14 12 13 15 19 24 26 22 24 45 12 32 33 13 34 35 36 37 38 39 16 17 21 18 40 20 41 19 22 20 42 23 25 27 43 28 44 46 47 48 29 29 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.2749 1.2655 1.2644 1.4141 1.4828 1.4118 1.4842 1.4778 1.476 1.3991 1.4802 1.4869 1.396 1.4187 1.4054 1.4745 1.4105 1.4105 1.0246 1.5373 1.1077 1.1116 1.5395 1.1045 1.112 1.0988 1.1106 1.1045 1.1077 1.4218 1.4338 1.5079 1.41 1.0935 1.404 1.0939 1.4263 1.4799 1.4197 1.0931 1.4174 1.4177 1.4101 1.0957 1.4091 1.0943 1.1047 1.0998 1.1048 1.4262 1.4126 1.0945 1.1066 1.1003 1.1047 1.106 1.1003 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">27 29 10 10 11 12 12 13 19 19 24 22 22 24 6 6 6 12 12 32 6 6 6 13 13 34 7 7 7 10 10 36 7 7 7 11 11 38 6 6 16 1 1 7 14 14 18 14 14 20 16 16 19 8 8 18 17 17 19 15 15 23 2 2 9 21 21 27 3 3 8 21 21 28 8 8 8 46 46 47 4 4 23 25 25 29 5 5 27 4 4 4 50 50 51 5 5 5 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">30 31 11 14 14 13 15 15 24 26 26 24 45 45 12 32 33 32 33 33 13 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 16 17 17 7 21 21 18 40 40 20 41 41 19 22 22 18 20 20 19 42 42 23 25 25 9 18 18 27 43 43 8 9 9 28 44 44 46 47 48 47 48 48 23 29 29 29 49 49 27 28 28 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">114.8485 114.8499 117.0076 120.407 122.5587 115.6977 125.5814 117.3786 122.366 120.4369 117.1971 128.4419 116.8429 114.7152 110.2577 109.4543 111.4906 108.2891 109.8288 107.4244 111.439 109.3525 111.6516 106.9093 110.1074 107.1733 110.6434 110.1039 110.0677 109.6639 109.0791 107.2123 111.7602 108.4242 109.1587 110.4879 109.6746 107.2142 121.1657 121.9729 116.8595 120.7633 120.3033 118.9143 121.3869 122.3463 116.257 121.8376 120.2479 117.8967 121.2767 118.7606 119.9608 120.4859 121.8566 117.6572 120.9756 118.4771 120.5413 122.1031 118.478 119.176 120.8044 125.4184 113.7771 120.7667 121.5327 117.6676 123.8812 121.1505 114.9683 120.3023 119.1178 120.5506 110.6619 107.5321 110.7333 109.2726 109.3897 109.2105 117.92 122.2644 119.7494 120.5749 121.3557 118.0511 122.2771 118.2994 119.4015 110.0244 105.348 111.1182 109.8583 109.7553 110.6581 109.8335 105.3208 111.0938 109.9787 109.8159 110.7154</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">30 30 27 27 27 31 31 29 29 29 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 24 24 26 26 19 19 26 26 19 19 19 24 24 24 24 24 45 45 22 22 45 45 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 6 6 17 17 6 6 16 16 1 1 7 7 14 14 40 40 14 14 41 41 16 16 22 22 16 16 19 19 8 8 18 18 15 15 25 25 15 15 23 23 21 21 43 43 21 21 44 44 4 4 23 23 25 25 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">27 27 30 30 30 29 29 31 31 31 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 19 19 19 19 24 24 24 24 26 26 26 26 26 26 22 22 22 22 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">23 29 50 51 52 27 28 53 54 55 12 32 33 12 32 33 13 34 35 13 34 35 16 17 16 17 10 36 37 10 36 37 11 38 39 11 38 39 1 21 1 21 18 20 18 20 3 9 3 9 46 47 48 46 47 48 2 18 2 18 3 8 3 8 7 36 37 7 36 37 7 36 37 7 38 39 7 38 39 7 38 39 18 40 18 40 20 41 20 41 23 25 23 25 19 22 19 22 19 42 19 42 8 20 8 20 2 9 2 9 17 42 17 42 27 43 27 43 28 44 28 44 4 29 4 29 29 49 29 49 5 28 5 28 5 27 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">119.0089 -63.9605 -64.5907 177.0529 57.1729 -64.0709 117.6436 -64.6454 176.9684 57.049 -19.6015 -138.6219 102.6681 158.5642 39.5439 -79.1662 -35.5756 -153.5522 88.0151 146.3014 28.3248 -90.1079 12.0793 -167.4074 -169.8597 10.6536 -40.8494 -162.2365 79.7815 152.7929 31.4058 -86.5762 -14.6497 -136.6685 106.8467 152.875 30.8562 -85.6286 160.9117 -20.6701 -5.2407 173.1776 0.055 179.8287 179.9501 -0.2762 -179.9464 0.0424 0.1552 -179.856 -60.1803 -179.4599 61.295 119.7201 0.4406 -118.8046 -179.8663 -0.0075 0.0287 179.8874 179.922 -0.0671 0.0252 180.0361 59.3771 -178.9762 -61.8406 179.1051 -59.2483 57.8874 -63.8664 57.7802 174.9159 54.2038 175.0292 -66.9941 173.6414 -65.5332 52.4435 -70.2593 50.5661 168.5428 -179.4732 1.707 0.0387 -178.7812 -179.8431 1.721 0.6493 -177.7866 128.2517 -46.0369 -50.174 135.5374 -0.6633 179.84 178.2251 -1.2717 -0.7242 -179.836 177.7469 -1.3649 -179.6248 0.5922 -0.1341 -179.917 -0.5372 179.6117 -180.0407 0.1081 -179.6889 -0.5953 0.0909 179.1845 -174.5213 3.342 -0.2712 177.592 174.6536 -3.3891 0.1942 -177.8485 178.2712 1.1633 0.3275 -176.7804 -1.0284 -179.4438 176.986 -1.4294 2.7863 -178.9464 179.7641 -1.9686 -179.7545 1.9094 -1.2878</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.094265"
                                 y3="2.462671"
                                 z3="1.861492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.979331"
                                 y3="-2.621741"
                                 z3="1.291796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.25258"
                                 y3="-1.205692"
                                 z3="0.523992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.915786"
                                 y3="-2.243363"
                                 z3="1.040933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.306792"
                                 y3="-1.176651"
                                 z3="-1.313764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.987774"
                                 y3="1.170552"
                                 z3="-0.809242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.662046"
                                 y3="1.312993"
                                 z3="0.529513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.550253"
                                 y3="0.183661"
                                 z3="-0.200518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.097815"
                                 y3="-1.911751"
                                 z3="0.909959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.077208"
                                 y3="-0.009612"
                                 z3="-0.649813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.47983"
                                 y3="2.394954"
                                 z3="-0.106624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.397204"
                                 y3="0.429238"
                                 z3="-0.63598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.495605"
                                 y3="2.081908"
                                 z3="1.040212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.381175"
                                 y3="0.892098"
                                 z3="-0.551388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.94503"
                                 y3="1.621634"
                                 z3="0.989255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.856128"
                                 y3="-0.263259"
                                 z3="0.066549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.318518"
                                 y3="1.831987"
                                 z3="-1.064652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.240252"
                                 y3="-0.501109"
                                 z3="0.175967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.164577"
                                 y3="0.438011"
                                 z3="-0.327355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.679096"
                                 y3="1.6169"
                                 z3="-0.951232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.076001"
                                 y3="0.846611"
                                 z3="0.38081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.679489"
                                 y3="-1.746179"
                                 z3="0.828741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.451034"
                                 y3="-0.378093"
                                 z3="0.944097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.059385"
                                 y3="-0.993897"
                                 z3="0.419022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.766752"
                                 y3="1.380389"
                                 z3="-0.714267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.549252"
                                 y3="1.150141"
                                 z3="-0.723172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.539478"
                                 y3="-1.069545"
                                 z3="0.401029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.862415"
                                 y3="0.699267"
                                 z3="-1.248789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.258955"
                                 y3="-0.521313"
                                 z3="-0.68688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.805106"
                                 y3="-3.430554"
                                 z3="0.206496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.447015"
                                 y3="-1.450316"
                                 z3="-0.45037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.259913"
                                 y3="-0.674113"
                                 z3="-1.526147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.294654"
                                 y3="-0.606499"
                                 z3="0.266674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.314852"
                                 y3="3.0169"
                                 z3="0.278825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.033745"
                                 y3="3.001808"
                                 z3="-0.889975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.052706"
                                 y3="-0.469621"
                                 z3="-0.578466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.649842"
                                 y3="0.963598"
                                 z3="-1.581535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.854803"
                                 y3="3.023868"
                                 z3="1.523298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.002721"
                                 y3="1.487339"
                                 z3="1.838992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.173263"
                                 y3="-1.012754"
                                 z3="0.483111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.949405"
                                 y3="2.729342"
                                 z3="-1.568218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.372947"
                                 y3="2.354121"
                                 z3="-1.35233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.922092"
                                 y3="-0.796719"
                                 z3="1.801827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.463385"
                                 y3="2.337931"
                                 z3="-1.139078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.463425"
                                 y3="-2.765578"
                                 z3="1.358916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.449266"
                                 y3="2.126574"
                                 z3="-0.220152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.577844"
                                 y3="0.776264"
                                 z3="-0.531306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.437729"
                                 y3="1.277583"
                                 z3="-1.813103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.422479"
                                 y3="1.10328"
                                 z3="-2.092121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.749316"
                                 y3="-3.637832"
                                 z3="0.013805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.250895"
                                 y3="-4.20164"
                                 z3="0.844712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.365054"
                                 y3="-3.30434"
                                 z3="-0.726759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.946769"
                                 y3="-0.506316"
                                 z3="-0.215075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="9.071252"
                                 y3="-2.084913"
                                 z3="-1.088405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.134262"
                                 y3="-1.972121"
                                 z3="0.46149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.2591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N4O5/c1-24-17-6-5-15(13-16(17)20(27)23-22(24)29)25-8-10-26(11-9-25)21(28)14-4-7-18(30-2)19(12-14)31-3/h4-7,12-13,23H,8-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,31,30,25,17,20,28,10,11,12,13,23,16,21,14,18,19,29,27,22,15,24,9,8,6,7,2,1,3,5,4/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:55O1O1O1OONNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7s10;s7s11;s6;s1s7;s14;s14;s16;s8s18;s17s19;s15;s2s9s18;s21;s3s8s9;s21;s8;s4s23;s25;s5s27s28;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s25;s9;s26;s26;s26;s28;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3648647 0.0456296 0.0425960</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.08714 -0.04838 -0.04607 -0.04098 -0.01955 -0.01862 0.02028 0.03472 0.04993 0.05160 0.05946 0.06564 0.07636 0.07842 0.08178 0.08829 0.09251 0.09575 0.10063 0.10455 0.10876 0.11161 0.11301 0.11857 0.12529 0.12618 0.13053 0.13390 0.13826 0.14042 0.14664 0.15110 0.15348 0.15686 0.15935 0.15973 0.15990 0.16369 0.16941 0.17121 0.17414 0.17852 0.18139 0.18689 0.19117 0.19703 0.19965 0.20092 0.20414 0.21354 0.21736 0.21924 0.22277 0.22844 0.23333 0.23916 0.24534 0.24931 0.25209 0.25327 0.26130 0.26506 0.26919 0.27516 0.27717 0.27826 0.28274 0.28600 0.29140 0.30126 0.30387 0.31068 0.31204 0.31442 0.32178 0.32382 0.32855 0.32960 0.33753 0.33860 0.34417 0.34864 0.35428 0.35696 0.36240 0.36567 0.37074 0.37538 0.37982 0.38390 0.39067 0.39178 0.39780 0.40366 0.40418 0.40770 0.41287 0.42268 0.42573 0.43488 0.44135 0.44603 0.44905 0.45803 0.46184 0.46380 0.47111 0.47253 0.48419 0.49145 0.49405 0.49930 0.50778 0.52255 0.53110 0.53778 0.54079 0.54987 0.55830 0.55957 0.57317 0.59017 0.59252 0.59466 0.60365 0.61097 0.62547 0.63073 0.63500 0.64046 0.64356 0.65011 0.66316 0.67188 0.68296 0.70914 0.71264 0.72666 0.73646 0.74279 0.75162 0.76597 0.77089 0.78420 0.79225 0.79514 0.80781 0.81612 0.82917 0.82975 0.83667 0.83963 0.84824 0.86217 0.88198 0.88620 0.89180 0.89494 0.90040 0.91034 0.91837 0.92742 0.93035 0.93695 0.94801 0.95579 0.96636 0.96978 0.97302 0.98139 0.99000 1.00104 1.01070 1.01916 1.03523 1.03668 1.05495 1.06437 1.06934 1.07489 1.08901 1.09816 1.10458 1.10716 1.12114 1.12523 1.13016 1.13965 1.14699 1.15332 1.16298 1.16556 1.17469 1.18507 1.19053 1.19826 1.21316 1.21822 1.25673 1.29445 1.31621 1.32769 1.35085 1.38199 1.42675 1.45674 1.47263 1.49438 1.55119 1.63936 1.65218 1.70026 1.70140 1.72545 1.76988 22.27401 22.30475 22.40057 22.48138 22.51010 22.51805 22.52547 22.53786 22.54167 22.56405 22.57119 22.58709 22.58786 22.60098 22.61008 22.65533 22.66009 22.68804 22.70761 22.73275 22.79518 22.79714 31.45970 31.50091 31.50989 31.58020 41.53777 41.54925 41.55552 41.56466 41.57091</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.519178"
                                 y3="2.607584"
                                 z3="-0.224589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.323399"
                                 y3="0.677511"
                                 z3="-0.772486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.807159"
                                 y3="2.754434"
                                 z3="0.543005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.380869"
                                 y3="0.908352"
                                 z3="-0.148157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.171622"
                                 y3="2.147271"
                                 z3="0.211572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.828025"
                                 y3="-0.416881"
                                 z3="0.107461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.390751"
                                 y3="1.899462"
                                 z3="-0.379554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.201046"
                                 y3="-0.737036"
                                 z3="0.13053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.197568"
                                 y3="0.25966"
                                 z3="-0.088071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.758721"
                                 y3="1.585544"
                                 z3="-0.342972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.238506"
                                 y3="1.133262"
                                 z3="-0.116064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.601549"
                                 y3="-2.136244"
                                 z3="0.398909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.212752"
                                 y3="-0.183365"
                                 z3="0.40814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.020866"
                                 y3="-1.389092"
                                 z3="0.194518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.359711"
                                 y3="1.553028"
                                 z3="-0.87531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.603983"
                                 y3="0.951861"
                                 z3="-0.278356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.28229"
                                 y3="-1.072777"
                                 z3="0.177128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.432038"
                                 y3="0.669055"
                                 z3="-1.107983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.415508"
                                 y3="-0.637577"
                                 z3="-0.571434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.212781"
                                 y3="-3.482594"
                                 z3="-0.20875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.270631"
                                 y3="-1.910663"
                                 z3="0.374465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.356847"
                                 y3="-0.673253"
                                 z3="-0.878026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.157762"
                                 y3="-0.296142"
                                 z3="0.793261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.250153"
                                 y3="3.274053"
                                 z3="0.266693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.397783"
                                 y3="2.967103"
                                 z3="-1.269798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.062395"
                                 y3="-0.134735"
                                 z3="-0.811035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.165313"
                                 y3="1.027701"
                                 z3="-1.814472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.210439"
                                 y3="3.77605"
                                 z3="0.426073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.631844"
                                 y3="2.593034"
                                 z3="1.624747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.136259"
                                 y3="-1.237994"
                                 z3="0.314893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.108092"
                                 y3="2.929127"
                                 z3="-0.617357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.48182"
                                 y3="2.383675"
                                 z3="-0.530164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.384083"
                                 y3="-0.535436"
                                 z3="1.032482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.394829"
                                 y3="2.580716"
                                 z3="-1.249498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.327334"
                                 y3="-3.290093"
                                 z3="0.585944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.528384"
                                 y3="1.750281"
                                 z3="0.481369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.585928"
                                 y3="0.463636"
                                 z3="-0.19537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.501522"
                                 y3="1.393372"
                                 z3="-1.285873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.309986"
                                 y3="0.97786"
                                 z3="-1.68401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.300564"
                                 y3="-3.445194"
                                 z3="-0.834108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.208184"
                                 y3="-4.396004"
                                 z3="0.404756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.109132"
                                 y3="-3.450771"
                                 z3="-0.853625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.740105"
                                 y3="-1.032686"
                                 z3="0.856178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="9.047355"
                                 y3="-2.5957"
                                 z3="0.002863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.609123"
                                 y3="-2.423951"
                                 z3="1.09493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.2591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N4O5/c1-24-17-6-5-15(13-16(17)20(27)23-22(24)29)25-8-10-26(11-9-25)21(28)14-4-7-18(30-2)19(12-14)31-3/h4-7,12-13,23H,8-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,31,30,25,17,20,28,10,11,12,13,23,16,21,14,18,19,29,27,22,15,24,9,8,6,7,2,1,3,5,4/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:55O1O1O1OONNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7s10;s7s11;s6;s1s7;s14;s14;s16;s8s18;s17s19;s15;s2s9s18;s21;s3s8s9;s21;s8;s4s23;s25;s5s27s28;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s25;s9;s26;s26;s26;s28;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3239970 0.0465662 0.0413882</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= 327 327 328 330 330 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 27495 NPrTT= 141438 LenC2= 19473 LenP2D= 58732.</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= 358 RedAO= T EigKep= 2.97D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 333 333 333 333 333 MxSgAt= 55 MxSgA2= 55.</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">-1445.48041932360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1445.12421430860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.356205014996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1445.86175452940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.737540220800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1445.98449667491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122742145508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.01657081059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032074135677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02456079132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007989980732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02549539627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000934604954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02558643790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091041620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02560399147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017553575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02567292273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068931260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02568197270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009049968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02567619631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005776384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02568334622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007149901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02568357876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02568358547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02568358558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02568358556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02568358562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1446.02568359</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.440285120310e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.128225361535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.365039162073e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      407448 IEndB=      407448 NGot=   402653184 MDV=   402390899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390899 LenY=   402262294</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.92754760e-01 4.97764801e-01 -1.63248609e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016392424 0.049497812 0.051274353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052205277 -0.049216042 0.026169999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064758187 -0.012919403 0.006441205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005110064 -0.000443862 0.008398461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218699 -0.006180586 -0.008722242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007058005 -0.012682243 0.020720698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003974409 -0.001263030 -0.006949116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003617822 -0.001277599 0.000030638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002945033 0.017915466 -0.009308526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001557779 -0.000492995 -0.008863655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007784413 0.012884228 -0.013816064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003956820 -0.002222793 -0.001864020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002377390 0.000821222 0.007138227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013842394 0.010154649 -0.015831247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022333124 -0.038496716 -0.038375146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003991868 -0.009431638 0.002931521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007902893 0.003241676 0.001390734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005195644 -0.002905295 0.002032303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013948227 -0.000823258 0.000836847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012897228 0.001177106 0.001382258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010682579 0.005477118 0.003614365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054024113 0.032333239 -0.017119640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447092 0.001583652 0.000320100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052976942 0.008633065 -0.004193605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000944767 0.007960159 -0.004696810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004581063 -0.003481335 0.001757216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001983480 0.007537411 0.006060585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652426 0.002835936 -0.002442043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006710610 0.004358926 -0.006253306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006375407 -0.007423639 0.007412115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006112435 -0.006841940 -0.006427522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002408500 0.001445398 0.005288702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003653023 0.003044493 -0.000274230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001172859 -0.005648120 -0.001372642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001357339 0.001693863 0.008333109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004551271 0.005050509 -0.000760068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002294365 -0.003181921 0.001506594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147981 -0.007769775 -0.005222600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001386130 0.002718269 -0.002036753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004025730 -0.000567862 -0.001047835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000955470 0.000263733 -0.001328860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001920377 0.001302416 -0.001003064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006923 -0.001644221 0.001513485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242580 0.002990316 -0.000759907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002598365 0.005782160 -0.003091641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001801581 0.001247310 0.000023466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009063585 -0.001950319 0.001118537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001761509 0.000687159 -0.000978729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247595 -0.000623588 -0.002077205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007014534 -0.004406077 -0.003703962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000487782 -0.008650065 -0.004037975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001606615 -0.002470729 -0.006023705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006137062 0.004633523 0.003909223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008432747 -0.002256256 0.003885147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001898035 -0.001999510 0.005092233</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064758187</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013702969</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">-1446.05807700505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05810771118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030706137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05810765254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05810781448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05810785926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05810787030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05810787092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05810787095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05810787100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-1446.05810787</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">1.439264418723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.076001693203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.339397963573e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      407448 IEndB=      407448 NGot=   402653184 MDV=   402390899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390899 LenY=   402262294</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="358">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="358">-18.791672 -18.791067 -18.748368 -18.746496 -18.736081 -14.066618 -14.052422 -14.042667 -14.035943 -10.043810 -10.019689 -10.004394 -9.973081 -9.972772 -9.969803 -9.963978 -9.957575 -9.957449 -9.955359 -9.949417 -9.947832 -9.946617 -9.940582 -9.934527 -9.929662 -9.927545 -9.926031 -9.922509 -9.918319 -9.917983 -9.916887 -0.985200 -0.974155 -0.956642 -0.954066 -0.950556 -0.896899 -0.894682 -0.856434 -0.853638 -0.790885 -0.788526 -0.730591 -0.720784 -0.708205 -0.701392 -0.695094 -0.671520 -0.661407 -0.643881 -0.633564 -0.626094 -0.612406 -0.599436 -0.575109 -0.566021 -0.555152 -0.541262 -0.532818 -0.527204 -0.504019 -0.494383 -0.480565 -0.473063 -0.468444 -0.461737 -0.451857 -0.448365 -0.441955 -0.435719 -0.422674 -0.419598 -0.412587 -0.409097 -0.405871 -0.404945 -0.399840 -0.395491 -0.393654 -0.389454 -0.387206 -0.385694 -0.381866 -0.377896 -0.375391 -0.368114 -0.363114 -0.356733 -0.355928 -0.351600 -0.350554 -0.344153 -0.340610 -0.336869 -0.331612 -0.325153 -0.317699 -0.308854 -0.295323 -0.293623 -0.262012 -0.247831 -0.242155 -0.241114 -0.239077 -0.232433 -0.220853 -0.219239 -0.216141 -0.212194 -0.200077 -0.173902 -0.087431 -0.068653 -0.049223 -0.043929 -0.022705 -0.014519 0.024320 0.025058 0.043667 0.047764 0.056809 0.065732 0.073428 0.075542 0.083563 0.087229 0.088035 0.090904 0.095956 0.101604 0.105809 0.107827 0.112927 0.114567 0.117283 0.122462 0.127522 0.131558 0.138292 0.140704 0.143748 0.147280 0.151197 0.154198 0.156273 0.157874 0.159440 0.159560 0.161740 0.169074 0.171366 0.174430 0.178133 0.181332 0.186236 0.192865 0.200202 0.202859 0.206092 0.209770 0.216024 0.221079 0.221631 0.225773 0.231242 0.239200 0.246548 0.247330 0.248430 0.250232 0.253314 0.257530 0.266804 0.270583 0.270800 0.276215 0.280115 0.284802 0.289900 0.296177 0.302156 0.304395 0.305155 0.307805 0.313372 0.320978 0.322423 0.326221 0.332744 0.334013 0.340945 0.342191 0.347669 0.355364 0.359096 0.364054 0.370271 0.372920 0.374189 0.379742 0.387118 0.393257 0.394442 0.395952 0.398900 0.407674 0.413901 0.418270 0.420386 0.428479 0.429409 0.433132 0.439589 0.445946 0.449840 0.458876 0.463379 0.467865 0.473699 0.473829 0.484312 0.488727 0.496274 0.504974 0.511148 0.519803 0.524674 0.540911 0.543461 0.552845 0.565781 0.578165 0.580280 0.587607 0.596629 0.606049 0.613032 0.619786 0.627078 0.639447 0.643322 0.655034 0.665180 0.667023 0.683806 0.705449 0.715474 0.724279 0.739943 0.755239 0.764975 0.769940 0.779626 0.787373 0.790709 0.801581 0.808702 0.816813 0.819937 0.823964 0.837374 0.839518 0.852600 0.867599 0.869173 0.879113 0.884131 0.891732 0.895969 0.898361 0.916082 0.920041 0.927435 0.939292 0.958684 0.960793 0.963718 0.970482 0.978608 0.980611 0.986312 1.002492 1.010449 1.018218 1.024332 1.041387 1.061205 1.063223 1.069020 1.071545 1.084175 1.093443 1.100598 1.108257 1.121339 1.124354 1.126319 1.132051 1.138195 1.144901 1.156053 1.167902 1.171923 1.174404 1.191622 1.193289 1.212695 1.239525 1.272952 1.284812 1.299460 1.329502 1.346777 1.373508 1.401588 1.437775 1.459264 1.485537 1.560420 1.640604 1.657862 1.695744 1.702235 1.717061 1.750818 22.266317 22.282891 22.396470 22.479134 22.503095 22.506177 22.508296 22.527473 22.545467 22.555527 22.562496 22.583195 22.589088 22.591255 22.601475 22.632659 22.642586 22.678546 22.700387 22.733936 22.775655 22.784217 31.454389 31.495989 31.506543 31.560714 41.539785 41.540832 41.555408 41.556627 41.562504</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">29.117510 29.117503 29.117539 29.117729 29.117614 22.045333 22.043431 22.046480 22.046642 15.958660 15.956175 15.956432 15.955999 15.955509 15.954827 15.956344 15.957076 15.957957 15.957761 15.958474 15.958545 15.957471 15.956883 15.951959 15.953706 15.954145 15.954346 15.953154 15.954020 15.954781 15.952856 2.242238 2.434188 2.553598 2.620304 2.372487 1.955686 2.049014 2.073493 2.184412 1.592710 1.615370 1.472336 1.698810 1.638863 1.713591 1.689081 1.619019 1.768302 1.604005 1.533213 1.653043 1.642550 1.837860 1.718743 1.516334 1.616488 1.655617 1.284601 1.517614 1.487950 1.423155 1.165856 1.417995 1.547161 1.527845 1.371460 1.521023 1.137108 1.565222 1.541674 1.253422 1.522683 1.229502 1.197438 1.259421 1.275435 1.221021 1.289762 1.353298 1.363591 1.428120 1.944043 1.581823 1.594633 1.500631 1.671283 1.337351 1.242244 1.285125 1.866706 1.677265 1.425576 1.496271 1.573159 1.577322 1.629800 1.794680 1.498784 1.684020 1.994674 1.473865 1.934942 1.615432 2.374151 1.765703 1.998379 2.066165 2.433850 1.921041 2.193684 1.709036 1.703541 1.770694 1.532505 1.863156 1.957472 2.023076 2.060336 1.982895 1.350417 1.936019 1.575963 1.615319 1.540217 1.539163 1.490775 1.294499 1.382091 1.338629 1.348512 1.345652 1.534380 1.451502 1.243627 1.591910 1.296104 1.868179 1.374538 1.685727 1.457884 1.469451 1.623910 1.483792 1.125149 1.973445 1.300420 1.657441 1.361354 1.332376 1.417076 1.691329 1.435843 1.331219 1.537559 1.750734 1.726260 1.595817 1.471172 1.342136 1.914944 1.437816 1.461094 1.716983 1.307764 1.491015 1.446972 1.531413 1.658624 1.687433 1.761857 1.652392 1.638097 1.564164 1.421437 1.818111 1.754066 1.719549 2.014297 2.078154 1.674575 1.692637 1.799825 1.633431 2.142258 1.591255 1.636578 1.996965 1.737280 1.765568 1.919773 1.687388 1.862096 1.985238 1.615429 1.765228 1.889291 2.217477 1.800552 1.794819 1.702918 1.582626 1.852326 2.347347 1.807236 1.864625 1.792063 1.805453 1.641391 2.233976 2.231407 2.269107 2.240970 2.253330 2.009369 1.998199 2.437021 2.690742 2.532857 2.452096 1.975266 2.456620 2.416523 2.084710 2.154439 1.825231 2.020838 2.099208 2.242962 2.464843 2.284165 2.162844 2.072027 2.249586 2.592712 2.654449 2.509202 2.821917 2.309788 2.996958 2.165109 2.333782 2.497934 2.254660 2.291608 2.330812 2.253003 2.520365 2.413070 2.436294 2.679022 2.515874 2.421244 2.418992 2.362542 2.661782 2.524374 2.539482 2.558094 2.750735 2.742987 2.694202 2.738214 2.597406 2.574967 2.869421 2.712853 2.940242 2.688320 2.844611 2.794675 2.751111 2.858621 2.729084 2.746681 2.744847 2.759170 2.800432 2.870290 2.768771 2.952873 2.855779 2.844156 2.944583 2.879833 2.898389 2.832896 2.908226 2.616161 2.681687 2.785968 2.752325 2.898566 2.720347 2.834842 2.751686 2.766563 2.731072 2.678607 2.751827 2.684817 2.868481 2.942852 2.829327 2.900577 2.748885 2.717189 2.699306 2.795463 2.784784 2.869009 3.135653 2.926872 2.841995 2.970900 2.878862 3.645398 2.946111 3.078642 3.908803 4.012878 3.738188 5.146507 5.205675 5.175878 5.361566 5.405176 57.409353 57.406760 57.397395 57.407222 57.400542 57.401460 57.405521 57.392997 57.394857 57.410622 57.405408 57.401448 57.400909 57.406305 57.388218 57.385686 57.389206 57.398851 57.399153 57.399977 57.383876 57.386229 80.075029 80.072996 80.072564 80.069262 105.842989 105.845419 105.843179 105.840152 105.843770</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.439264418723D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19720S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 22:33:00 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="358">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        z3="-0.83016407"/>
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                        id="a6"
                        x3="-1.01697534"
                        y3="1.21870292"
                        z3="-0.18075142"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.83070551"
                        y3="1.78757729"
                        z3="0.06493506"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.57464502"
                        y3="-0.07961325"
                        z3="-0.05329981"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.99774284"
                        y3="-2.33670752"
                        z3="0.40622802"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00544553"
                        y3="0.14184553"
                        z3="-0.21534351"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.51917839"
                        y3="2.60758447"
                        z3="-0.22458853"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.32339889"
                        y3="0.67751131"
                        z3="-0.77248636"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.80715873"
                        y3="2.75443437"
                        z3="0.54300539"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.38086881"
                        y3="0.90835241"
                        z3="-0.14815711"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.17162166"
                        y3="2.14727145"
                        z3="0.2115716"/>
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                        x3="-2.82802528"
                        y3="-0.4168811"
                        z3="0.107461"/>
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                        id="a17"
                        x3="-3.39075146"
                        y3="1.89946241"
                        z3="-0.3795543"/>
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                        id="a18"
                        x3="-4.20104582"
                        y3="-0.7370359"
                        z3="0.13053001"/>
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                        id="a19"
                        x3="-5.19756839"
                        y3="0.25966017"
                        z3="-0.08807083"/>
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                        id="a20"
                        x3="-4.75872113"
                        y3="1.58554434"
                        z3="-0.34297229"/>
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                        id="a21"
                        x3="4.23850597"
                        y3="1.13326164"
                        z3="-0.11606406"/>
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                        id="a22"
                        x3="-4.60154867"
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                        id="a23"
                        x3="4.21275183"
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                        id="a24"
                        x3="-7.02086622"
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                        x3="6.4320381"
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                        z3="-1.10798315"/>
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                        y3="-3.48259439"
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                        id="a31"
                        x3="8.27063128"
                        y3="-1.91066347"
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                        y3="-0.29614187"
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                        x3="8.74010468"
                        y3="-1.03268572"
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                        x3="9.04735476"
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                        id="a55"
                        x3="7.6091226"
                        y3="-2.42395124"
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
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                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2591999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N4O5/c1-24-17-6-5-15(13-16(17)20(27)23-22(24)29)25-8-10-26(11-9-25)21(28)14-4-7-18(30-2)19(12-14)31-3/h4-7,12-13,23H,8-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,31,30,25,17,20,28,10,11,12,13,23,16,21,14,18,19,29,27,22,15,24,9,8,6,7,2,1,3,5,4/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:55O1O1O1OONNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7s10;s7s11;s6;s1s7;s14;s14;s16;s8s18;s17s19;s15;s2s9s18;s21;s3s8s9;s21;s8;s4s23;s25;s5s27s28;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s25;s9;s26;s26;s26;s28;s30;s30;s30;s31;s31;s31;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195297</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24N4O5)]</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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                        id="a1"
                        x3="3.49333"
                        y3="3.30267"
                        z3="0.64405"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.80739"
                        y3="-3.09963"
                        z3="0.60584"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.23975"
                        y3="-1.72337"
                        z3="0.2310"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.21105"
                        y3="-2.35948"
                        z3="0.75946"/>
                  <atom elementType="O"
                        id="a5"
                        x3="7.51743"
                        y3="-1.48134"
                        z3="-0.83016"/>
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                        id="a6"
                        x3="-1.01697"
                        y3="1.2187"
                        z3="-0.18075"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.83071"
                        y3="1.78758"
                        z3="0.06494"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.57465"
                        y3="-0.07961"
                        z3="-0.0533"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.99774"
                        y3="-2.33671"
                        z3="0.40623"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00545"
                        y3="0.14185"
                        z3="-0.21534"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.51918"
                        y3="2.60758"
                        z3="-0.22459"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3234"
                        y3="0.67751"
                        z3="-0.77249"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.80716"
                        y3="2.75443"
                        z3="0.54301"/>
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                        id="a14"
                        x3="-2.38087"
                        y3="0.90835"
                        z3="-0.14816"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.17162"
                        y3="2.14727"
                        z3="0.21157"/>
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                        y3="-0.41688"
                        z3="0.10746"/>
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                        id="a17"
                        x3="-3.39075"
                        y3="1.89946"
                        z3="-0.37955"/>
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                        id="a18"
                        x3="-4.20105"
                        y3="-0.73704"
                        z3="0.13053"/>
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                        id="a19"
                        x3="-5.19757"
                        y3="0.25966"
                        z3="-0.08807"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.75872"
                        y3="1.58554"
                        z3="-0.34297"/>
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                        id="a21"
                        x3="4.23851"
                        y3="1.13326"
                        z3="-0.11606"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.60155"
                        y3="-2.13624"
                        z3="0.39891"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.21275"
                        y3="-0.18337"
                        z3="0.40814"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.02087"
                        y3="-1.38909"
                        z3="0.19452"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.35971"
                        y3="1.55303"
                        z3="-0.87531"/>
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                        id="a26"
                        x3="-7.60398"
                        y3="0.95186"
                        z3="-0.27836"/>
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                        id="a27"
                        x3="5.28229"
                        y3="-1.07278"
                        z3="0.17713"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.43204"
                        y3="0.66906"
                        z3="-1.10798"/>
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                        id="a29"
                        x3="6.41551"
                        y3="-0.63758"
                        z3="-0.57143"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.21278"
                        y3="-3.48259"
                        z3="-0.20875"/>
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                        id="a31"
                        x3="8.27063"
                        y3="-1.91066"
                        z3="0.37447"/>
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                        id="a32"
                        x3="-0.35685"
                        y3="-0.67325"
                        z3="-0.87803"/>
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                        id="a33"
                        x3="0.15776"
                        y3="-0.29614"
                        z3="0.79326"/>
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                        id="a34"
                        x3="-1.25015"
                        y3="3.27405"
                        z3="0.26669"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.39778"
                        y3="2.9671"
                        z3="-1.2698"/>
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                        id="a36"
                        x3="2.06239"
                        y3="-0.13474"
                        z3="-0.81104"/>
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                        id="a37"
                        x3="1.16531"
                        y3="1.0277"
                        z3="-1.81447"/>
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                        id="a38"
                        x3="1.21044"
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                        z3="0.42607"/>
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                        id="a39"
                        x3="0.63184"
                        y3="2.59303"
                        z3="1.62475"/>
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                        id="a40"
                        x3="-2.13626"
                        y3="-1.23799"
                        z3="0.31489"/>
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                        id="a41"
                        x3="-3.10809"
                        y3="2.92913"
                        z3="-0.61736"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.48182"
                        y3="2.38368"
                        z3="-0.53016"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.38408"
                        y3="-0.53544"
                        z3="1.03248"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.39483"
                        y3="2.58072"
                        z3="-1.2495"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.32733"
                        y3="-3.29009"
                        z3="0.58594"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.52838"
                        y3="1.75028"
                        z3="0.48137"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.58593"
                        y3="0.46364"
                        z3="-0.19537"/>
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                        x3="-7.50152"
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                        z3="-1.28587"/>
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                        id="a49"
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                        z3="-1.68401"/>
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                        id="a50"
                        x3="4.30056"
                        y3="-3.44519"
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                        id="a51"
                        x3="5.20818"
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                        z3="0.40476"/>
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                        id="a52"
                        x3="6.10913"
                        y3="-3.45077"
                        z3="-0.85363"/>
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                        id="a53"
                        x3="8.7401"
                        y3="-1.03269"
                        z3="0.85618"/>
                  <atom elementType="H"
                        id="a54"
                        x3="9.04735"
                        y3="-2.5957"
                        z3="0.00286"/>
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                        id="a55"
                        x3="7.60912"
                        y3="-2.42395"
                        z3="1.09493"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
               </bondArray>
               <formula concise="C 22 H 24 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2591999999997</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/C22H24N4O5/c1-24-17-6-5-15(13-16(17)20(27)23-22(24)29)25-8-10-26(11-9-25)21(28)14-4-7-18(30-2)19(12-14)31-3/h4-7,12-13,23H,8-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,31,30,25,17,20,28,10,11,12,13,23,16,21,14,18,19,29,27,22,15,24,9,8,6,7,2,1,3,5,4/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:55O1O1O1OONNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7s10;s7s11;s6;s1s7;s14;s14;s16;s8s18;s17s19;s15;s2s9s18;s21;s3s8s9;s21;s8;s4s23;s25;s5s27s28;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s25;s9;s26;s26;s26;s28;s30;s30;s30;s31;s31;s31;/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-14076.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=000195297-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=3GB</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">000195297</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">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 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">0.000256 0.000044 0.081704 0.023336</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">-6.877746e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2851.2812404882</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H24N4O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.3905"
                                 y3="-3.26599"
                                 z3="-0.957871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.907322"
                                 y3="3.112359"
                                 z3="-0.366463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.332446"
                                 y3="1.709842"
                                 z3="-0.003653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.106775"
                                 y3="2.393201"
                                 z3="-0.730482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.441239"
                                 y3="1.414525"
                                 z3="0.756096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.103906"
                                 y3="-1.245572"
                                 z3="0.083416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.738804"
                                 y3="-1.794088"
                                 z3="-0.250347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.66276"
                                 y3="0.052622"
                                 z3="0.141682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.093854"
                                 y3="2.335695"
                                 z3="-0.178293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.091745"
                                 y3="-0.172302"
                                 z3="0.170774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.605624"
                                 y3="-2.63381"
                                 z3="0.026626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.24682"
                                 y3="-0.742173"
                                 z3="0.667427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.706668"
                                 y3="-2.728369"
                                 z3="-0.772675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.468115"
                                 y3="-0.935146"
                                 z3="0.095857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.076808"
                                 y3="-2.141956"
                                 z3="-0.44444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.919583"
                                 y3="0.403598"
                                 z3="-0.063745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.473831"
                                 y3="-1.940392"
                                 z3="0.279492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.292746"
                                 y3="0.723169"
                                 z3="-0.040991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.285335"
                                 y3="-0.286793"
                                 z3="0.12927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.842188"
                                 y3="-1.626148"
                                 z3="0.288262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.149575"
                                 y3="-1.150662"
                                 z3="-0.069863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.697786"
                                 y3="2.136616"
                                 z3="-0.209284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.114609"
                                 y3="0.197636"
                                 z3="-0.505558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.113156"
                                 y3="1.375133"
                                 z3="-0.011193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.284188"
                                 y3="-1.618425"
                                 z3="0.639792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.68805"
                                 y3="-0.992501"
                                 z3="0.316679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.188272"
                                 y3="1.070977"
                                 z3="-0.235643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.360668"
                                 y3="-0.750618"
                                 z3="0.910956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.334701"
                                 y3="0.588531"
                                 z3="0.46212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.126103"
                                 y3="3.450035"
                                 z3="0.30949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="8.172715"
                                 y3="1.923116"
                                 z3="-0.430931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.431038"
                                 y3="0.596969"
                                 z3="0.891966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.053366"
                                 y3="0.331402"
                                 z3="-0.809522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.345425"
                                 y3="-3.267185"
                                 z3="-0.494329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.465507"
                                 y3="-3.061337"
                                 z3="1.043504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.986521"
                                 y3="0.066521"
                                 z3="0.746176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.107445"
                                 y3="-1.160466"
                                 z3="1.686723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.111822"
                                 y3="-3.755058"
                                 z3="-0.730626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.511951"
                                 y3="-2.496176"
                                 z3="-1.838096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.231528"
                                 y3="1.23731"
                                 z3="-0.228968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.187107"
                                 y3="-2.983205"
                                 z3="0.443764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.561931"
                                 y3="-2.435625"
                                 z3="0.435371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.274901"
                                 y3="0.589257"
                                 z3="-1.090342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.325865"
                                 y3="-2.668512"
                                 z3="0.944707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.42647"
                                 y3="3.298516"
                                 z3="-0.288802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.626256"
                                 y3="-1.739014"
                                 z3="-0.495277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.67125"
                                 y3="-0.500874"
                                 z3="0.283715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.567554"
                                 y3="-1.499377"
                                 z3="1.290886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.248785"
                                 y3="-1.09583"
                                 z3="1.449506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.225275"
                                 y3="3.370548"
                                 z3="0.947301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.110618"
                                 y3="4.401904"
                                 z3="-0.242266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.033903"
                                 y3="3.376681"
                                 z3="0.934662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.633307"
                                 y3="1.079293"
                                 z3="-0.977844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.956107"
                                 y3="2.582957"
                                 z3="-0.028973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.498438"
                                 y3="2.482111"
                                 z3="-1.103985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 24 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">400.2591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N4O5/c1-24-17-6-5-15(13-16(17)20(27)23-22(24)29)25-8-10-26(11-9-25)21(28)14-4-7-18(30-2)19(12-14)31-3/h4-7,12-13,23H,8-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,31,30,25,17,20,28,10,11,12,13,23,16,21,14,18,19,29,27,22,15,24,9,8,6,7,2,1,3,5,4/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:55O1O1O1OONNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7s10;s7s11;s6;s1s7;s14;s14;s16;s8s18;s17s19;s15;s2s9s18;s21;s3s8s9;s21;s8;s4s23;s25;s5s27s28;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s25;s9;s26;s26;s26;s28;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3239970 0.0465662 0.0413882</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= 27495 NPrTT= 141438 LenC2= 19473 LenP2D= 58732.</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= 358 RedAO= T EigKep= 2.97D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 330 330 333 333 333 MxSgAt= 55 MxSgA2= 55.</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">-1445.50875666378</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98951395880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.519242704986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1445.87862745233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.889113493535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.02473215366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146104701324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.04650282734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021770673685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05639352217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009890694832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05791829274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001524770567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05806785257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149559834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05809454490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026692329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05807034547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024199438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05807796922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007623752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05807090189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007067330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05808181743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010915538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05808218682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05808219809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05808219839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05808219849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1446.05808219858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-1446.05808220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.439264527000e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.076001722017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.339397872331e+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">IVT=      408040 IEndB=      408040 NGot=   402653184 MDV=   402390307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390307 LenY=   402261702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 402652272 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 570000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 8.69D+02 1.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 3.74D+02 3.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 1.19D+00 8.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 8.47D-04 2.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">122 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 1.79D-07 3.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 2.24D-11 5.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 4.66D-15 4.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 804 with 168 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 307.65 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">452.218 -4.385 315.826 8.156 -10.464 154.908</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">728.566 -7.001 663.112 24.522 -33.982 276.994</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">PT13306.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 23:28:55 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-18.79166 -18.79106 -18.74837 -18.74650 -18.73608 -14.06663 -14.05243 -14.04266 -14.03596 -10.04382 -10.01969 -10.00439 -9.97307 -9.97276 -9.96981 -9.96398 -9.95758 -9.95745 -9.95537 -9.94942 -9.94783 -9.94661 -9.94059 -9.93453 -9.92966 -9.92755 -9.92604 -9.92250 -9.91831 -9.91798 -9.91690 -0.98520 -0.97415 -0.95664 -0.95406 -0.95055 -0.89690 -0.89469 -0.85643 -0.85364 -0.79088 -0.78853 -0.73059 -0.72079 -0.70821 -0.70139 -0.69509 -0.67152 -0.66141 -0.64388 -0.63357 -0.62609 -0.61241 -0.59944 -0.57511 -0.56602 -0.55515 -0.54126 -0.53282 -0.52721 -0.50402 -0.49438 -0.48057 -0.47306 -0.46844 -0.46174 -0.45185 -0.44836 -0.44196 -0.43572 -0.42268 -0.41959 -0.41259 -0.40910 -0.40587 -0.40495 -0.39984 -0.39549 -0.39365 -0.38945 -0.38721 -0.38570 -0.38187 -0.37790 -0.37539 -0.36812 -0.36312 -0.35674 -0.35593 -0.35160 -0.35056 -0.34415 -0.34061 -0.33687 -0.33161 -0.32515 -0.31770 -0.30885 -0.29532 -0.29362 -0.26201 -0.24784 -0.24216 -0.24111 -0.23908 -0.23244 -0.22085 -0.21923 -0.21614 -0.21219 -0.20007 -0.17391</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.08743 -0.06865 -0.04922 -0.04393 -0.02271 -0.01452 0.02431 0.02507 0.04367 0.04777 0.05680 0.06573 0.07342 0.07554 0.08356 0.08723 0.08803 0.09090 0.09596 0.10160 0.10581 0.10783 0.11292 0.11457 0.11729 0.12246 0.12752 0.13155 0.13829 0.14070 0.14374 0.14728 0.15119 0.15420 0.15627 0.15788 0.15944 0.15956 0.16174 0.16907 0.17137 0.17442 0.17813 0.18133 0.18624 0.19286 0.20020 0.20283 0.20610 0.20977 0.21602 0.22105 0.22164 0.22576 0.23124 0.23919 0.24654 0.24733 0.24840 0.25020 0.25329 0.25752 0.26676 0.27058 0.27080 0.27621 0.28009 0.28481 0.28988 0.29615 0.30214 0.30442 0.30516 0.30778 0.31336 0.32097 0.32241 0.32621 0.33275 0.33401 0.34094 0.34219 0.34766 0.35537 0.35911 0.36406 0.37028 0.37294 0.37420 0.37975 0.38710 0.39325 0.39440 0.39594 0.39891 0.40768 0.41391 0.41829 0.42039 0.42846 0.42942 0.43315 0.43959 0.44595 0.44983 0.45887 0.46339 0.46786 0.47371 0.47383 0.48431 0.48872 0.49628 0.50499 0.51115 0.51981 0.52469 0.54092 0.54345 0.55286 0.56580 0.57818 0.58027 0.58761 0.59663 0.60606 0.61304 0.61979 0.62710 0.63944 0.64334 0.65504 0.66517 0.66703 0.68384 0.70547 0.71549 0.72428 0.73994 0.75524 0.76498 0.76995 0.77962 0.78737 0.79071 0.80159 0.80871 0.81682 0.81994 0.82397 0.83737 0.83952 0.85261 0.86760 0.86917 0.87911 0.88413 0.89173 0.89597 0.89836 0.91609 0.92005 0.92744 0.93928 0.95868 0.96078 0.96371 0.97049 0.97862 0.98062 0.98631 1.00248 1.01046 1.01822 1.02432 1.04139 1.06120 1.06323 1.06902 1.07156 1.08417 1.09344 1.10060 1.10826 1.12135 1.12434 1.12631 1.13206 1.13819 1.14493 1.15604 1.16791 1.17193 1.17442 1.19162 1.19330 1.21269 1.23952 1.27295 1.28482 1.29945 1.32949 1.34678 1.37351 1.40158 1.43777 1.45924 1.48553 1.56042 1.64060 1.65786 1.69575 1.70223 1.71707 1.75084 22.26631 22.28290 22.39646 22.47913 22.50310 22.50618 22.50829 22.52748 22.54547 22.55552 22.56250 22.58319 22.58909 22.59125 22.60147 22.63266 22.64259 22.67854 22.70040 22.73393 22.77566 22.78421 31.45438 31.49600 31.50654 31.56070 41.53979 41.54083 41.55541 41.55664 41.56251</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.276329 -0.258162 -0.271805 -0.304423 -0.298391 -0.179995 -0.146210 -0.199495 -0.402004 -0.376287 -0.410312 -0.433754 -0.357160 0.477054 0.126913 -0.505459 -0.390462 0.149290 0.320524 -0.362852 0.328142 0.109227 -0.514584 0.161730 -0.388212 -0.647837 0.227149 -0.333845 0.193015 -0.530669 -0.530058 0.233035 0.227744 0.229314 0.221848 0.274113 0.235000 0.262901 0.236130 0.283354 0.233010 0.246922 0.277699 0.262778 0.361032 0.236336 0.288166 0.235824 0.254281 0.219963 0.234759 0.255484 0.227993 0.232517 0.255057</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.276329 -0.258162 -0.271805 -0.304423 -0.298391 -0.179995 -0.146210 -0.199495 -0.040972 0.084492 0.040850 0.075359 0.141870 0.477054 0.126913 -0.222105 -0.157452 0.149290 0.320524 -0.115931 0.328142 0.109227 -0.236885 0.161730 -0.125434 0.112490 0.227149 -0.079564 0.193015 0.179538 0.185509</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.14134824e-01 -8.20714784e-01 9.12568201e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.52218168e+02 -4.38549683e+00 3.15825757e+02 8.15642482e+00 -1.04639088e+01 1.54907755e+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">-10.2312 -3.8664 -0.0007 -0.0004 0.0010 2.2107 6.2443 18.2336 23.2031</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        y3="-0.296142"
                        z3="0.793261"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.250153"
                        y3="3.274053"
                        z3="0.266693"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.397783"
                        y3="2.967103"
                        z3="-1.269798"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.062395"
                        y3="-0.134735"
                        z3="-0.811035"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.165313"
                        y3="1.027701"
                        z3="-1.814472"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.210439"
                        y3="3.77605"
                        z3="0.426073"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.631844"
                        y3="2.593034"
                        z3="1.624747"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.136259"
                        y3="-1.237994"
                        z3="0.314893"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.108092"
                        y3="2.929127"
                        z3="-0.617357"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.48182"
                        y3="2.383675"
                        z3="-0.530164"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.384083"
                        y3="-0.535436"
                        z3="1.032482"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.394829"
                        y3="2.580716"
                        z3="-1.249498"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.327334"
                        y3="-3.290093"
                        z3="0.585944"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.528384"
                        y3="1.750281"
                        z3="0.481369"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.585928"
                        y3="0.463636"
                        z3="-0.19537"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.501522"
                        y3="1.393372"
                        z3="-1.285873"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.309986"
                        y3="0.97786"
                        z3="-1.68401"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.300564"
                        y3="-3.445194"
                        z3="-0.834108"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.208184"
                        y3="-4.396004"
                        z3="0.404756"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.109132"
                        y3="-3.450771"
                        z3="-0.853625"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.740105"
                        y3="-1.032686"
                        z3="0.856178"/>
                  <atom elementType="H"
                        id="a54"
                        x3="9.047355"
                        y3="-2.5957"
                        z3="0.002863"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.609123"
                        y3="-2.423951"
                        z3="1.09493"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">400.2591999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N4O5/c1-24-17-6-5-15(13-16(17)20(27)23-22(24)29)25-8-10-26(11-9-25)21(28)14-4-7-18(30-2)19(12-14)31-3/h4-7,12-13,23H,8-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,31,30,25,17,20,28,10,11,12,13,23,16,21,14,18,19,29,27,22,15,24,9,8,6,7,2,1,3,5,4/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:55O1O1O1OONNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s6;s7s10;s7s11;s6;s1s7;s14;s14;s16;s8s18;s17s19;s15;s2s9s18;s21;s3s8s9;s21;s8;s4s23;s25;s5s27s28;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s20;s23;s25;s9;s26;s26;s26;s28;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
