<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000045000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-8.3835"
                        y3="-0.7325"
                        z3="-0.2442"/>
                  <atom elementType="N"
                        id="a2"
                        x3="8.3941"
                        y3="-0.7266"
                        z3="-0.2032"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-10.5886"
                        y3="-0.3406"
                        z3="0.6242"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-9.6648"
                        y3="-2.4233"
                        z3="0.6873"/>
                  <atom elementType="N"
                        id="a5"
                        x3="10.6611"
                        y3="0.0065"
                        z3="-0.5085"/>
                  <atom elementType="N"
                        id="a6"
                        x3="9.7575"
                        y3="-1.5816"
                        z3="-1.8711"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7156"
                        y3="0.5349"
                        z3="0.4532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6607"
                        y3="0.7748"
                        z3="-0.1722"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8758"
                        y3="0.8686"
                        z3="-0.4900"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8215"
                        y3="0.3855"
                        z3="0.7498"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.2506"
                        y3="0.5598"
                        z3="0.1075"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2250"
                        y3="0.5520"
                        z3="0.1569"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.3715"
                        y3="0.8886"
                        z3="-0.8825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.3438"
                        y3="0.2326"
                        z3="1.1514"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.7474"
                        y3="0.6087"
                        z3="-0.2737"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.7464"
                        y3="0.3873"
                        z3="0.5542"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.9065"
                        y3="0.9331"
                        z3="-1.2191"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.8658"
                        y3="0.0468"
                        z3="1.5438"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-8.2789"
                        y3="0.6833"
                        z3="-0.6046"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.2521"
                        y3="0.1956"
                        z3="0.9246"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-9.4883"
                        y3="-1.1105"
                        z3="0.3188"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.5438"
                        y3="-0.7430"
                        z3="-0.8026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.7926"
                        y3="-0.5170"
                        z3="0.7549"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.8085"
                        y3="1.1342"
                        z3="1.3671"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.7391"
                        y3="0.1988"
                        z3="-1.1024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7566"
                        y3="1.8326"
                        z3="-0.4454"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7538"
                        y3="0.3007"
                        z3="-1.4207"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8249"
                        y3="1.9311"
                        z3="-0.7584"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.6950"
                        y3="-0.6608"
                        z3="1.0557"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.7524"
                        y3="0.9856"
                        z3="1.6661"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3016"
                        y3="-0.5005"
                        z3="0.3828"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3865"
                        y3="1.1406"
                        z3="1.0277"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.3434"
                        y3="1.5835"
                        z3="-0.1968"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.3209"
                        y3="-0.0973"
                        z3="-0.7219"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.3091"
                        y3="1.9442"
                        z3="-1.1731"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2459"
                        y3="0.2930"
                        z3="-1.7947"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2190"
                        y3="-0.7953"
                        z3="1.5139"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.2503"
                        y3="0.8901"
                        z3="2.0244"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.7926"
                        y3="-0.4471"
                        z3="0.0195"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.8613"
                        y3="1.1974"
                        z3="0.6453"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.8757"
                        y3="1.4186"
                        z3="0.2034"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.8208"
                        y3="-0.2591"
                        z3="-0.3284"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.8426"
                        y3="1.9847"
                        z3="-1.5237"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.8022"
                        y3="0.3307"
                        z3="-2.1303"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.7330"
                        y3="-0.9826"
                        z3="1.8988"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.7914"
                        y3="0.7030"
                        z3="2.4190"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.3991"
                        y3="1.3195"
                        z3="0.2805"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.0486"
                        y3="0.9497"
                        z3="-1.3385"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.9989"
                        y3="-0.0273"
                        z3="1.6963"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.3913"
                        y3="1.2318"
                        z3="0.5932"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-10.6288"
                        y3="0.6513"
                        z3="0.4186"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-11.4043"
                        y3="-0.7480"
                        z3="1.0688"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.9400"
                        y3="-3.1143"
                        z3="0.5266"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-10.5215"
                        y3="-2.7400"
                        z3="1.1280"/>
                  <atom elementType="H"
                        id="a55"
                        x3="10.6773"
                        y3="0.6791"
                        z3="0.2497"/>
                  <atom elementType="H"
                        id="a56"
                        x3="11.5131"
                        y3="-0.0912"
                        z3="-1.0502"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.0255"
                        y3="-2.1976"
                        z3="-2.2079"/>
                  <atom elementType="H"
                        id="a58"
                        x3="10.6488"
                        y3="-1.6089"
                        z3="-2.3540"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
               </bondArray>
               <formula concise="C 16 H 36 N 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.21139999999986</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/C16H36N6/c17-15(18)21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-16(19)20/h1-14,17-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:15.3,16.3,21.2,22.2/rA:58N2N2NNNNCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s18;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s3;s4;s4;s5;s5;s6;s6;/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-22597.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=000045000.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000045000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="58">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">19 21 20 22 21 51 52 21 53 54 22 55 56 22 57 58 8 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4647 1.2963 1.4637 1.2967 1.3772 1.0138 1.0144 1.3749 1.0142 1.0141 1.3772 1.0137 1.0143 1.375 1.0143 1.0141 1.5306 1.532 1.097 1.0968 1.5327 1.0969 1.0967 1.5305 1.0971 1.0971 1.5327 1.0974 1.0975 1.5312 1.0966 1.0966 1.5306 1.0969 1.0968 1.5304 1.0966 1.0966 1.5323 1.0971 1.0969 1.5305 1.0967 1.0973 1.5324 1.097 1.0965 1.5243 1.0967 1.0973 1.5256 1.097 1.0964 1.0966 1.0964 1.0968 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">19 20 21 21 51 21 21 53 22 22 55 22 22 57 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 20 20 45 1 1 1 17 17 47 2 2 2 18 18 49 1 1 3 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">21 22 51 52 52 53 54 54 55 56 56 57 58 58 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 3 4 4 5 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">116.7174 116.7533 122.2541 121.0054 116.7404 121.0862 121.5401 117.3737 122.2635 120.9967 116.7397 121.0839 121.5384 117.3776 113.2817 109.012 109.3275 108.967 109.2584 106.7879 113.2908 109.175 109.3646 108.8219 109.1848 106.7971 113.3261 108.9851 109.0532 109.0647 109.4265 106.7759 115.6732 108.8172 108.4015 108.4793 108.7373 106.3401 111.2125 109.5638 109.3933 109.626 109.7604 107.1972 113.2868 109.011 109.0077 109.0781 109.4594 106.7917 111.2023 109.6558 109.7149 109.428 109.5445 107.2083 113.2528 109.0904 109.2523 109.1176 109.1294 106.7951 113.3522 108.6318 109.1694 109.7537 108.9655 106.7565 113.2371 109.1139 108.4396 109.2266 109.8308 106.7867 113.4595 109.3097 108.941 108.7579 109.2918 106.8721 112.3344 109.2121 109.4469 109.4443 109.1036 107.1632 108.7779 110.7537 110.4536 109.2073 108.8087 108.8056 109.8422 110.3666 110.494 108.2606 109.2761 108.5535 127.8941 120.2803 111.8256 127.8606 120.3138 111.8256</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="143">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 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">21 21 21 19 19 22 22 22 20 20 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">19 19 19 21 21 20 20 20 22 22 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">17 47 48 3 4 18 49 50 5 6 1 4 1 4 1 3 1 3 2 6 2 6 2 5 2 5 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">178.7163 58.6876 -61.9264 0.0097 179.9937 -177.7689 -58.4749 61.5976 0.0014 -179.9931 0.1271 -179.858 -179.9794 0.0354 -0.0114 179.975 -179.9335 0.0529 -0.163 179.832 179.9809 -0.0242 0.0358 -179.9595 179.9375 -0.0578 -177.5776 -56.1392 60.3818 -56.0767 65.3617 -178.1173 60.3203 -178.2412 -61.7203 176.9696 55.3334 -60.8817 55.4434 -66.1928 177.5921 -60.8899 177.474 61.2589 177.7019 55.335 -59.9175 56.0654 -66.3015 178.446 -60.1572 177.4759 62.2234 -179.038 -57.6861 59.5557 -57.4464 63.9055 -178.8527 59.0214 -179.6267 -62.3848 176.3607 54.7152 -61.508 -61.0931 177.2614 61.0382 54.1586 -67.4869 176.2899 -178.7532 -57.5948 59.9025 59.9313 -178.9104 -61.4131 -57.5617 63.5967 -178.9061 179.4891 57.7588 -58.6488 -58.9029 179.3668 62.9592 57.61 -64.1203 179.4721 179.4753 -58.2445 57.8159 58.1836 -179.5362 -63.4758 -59.0807 63.1994 179.2599 -179.1209 59.0029 -56.9576 -57.4059 -179.2821 64.7574 58.9483 -62.9279 -178.8885 -178.7699 -57.2028 59.2453 59.5757 -178.8571 -62.4091 -56.9965 64.5707 -178.9813 179.4868 57.8671 -59.162 -58.7001 179.6802 62.6511 58.1029 -63.5168 179.4541 -60.253 60.73 179.368 177.8719 -61.1451 57.4929 61.5364 -177.4806 -58.8426 -61.4598 177.9644 59.9068 60.0272 -60.5486 -178.6061 176.9927 56.4169 -61.6406</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">314</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 20910 NPrTT= 102948 LenC2= 12729 LenP2D= 38670.</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= 292 RedAO= T EigKep= 1.06D-03 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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 26 out of a maximum of 314</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="304">2.79311 2.47846 2.79456 2.47810 2.65910 1.91983 1.92345 2.65876 1.92615 1.92694 2.65855 1.91970 1.92305 2.65894 1.92617 1.92697 2.92062 2.92035 2.09822 2.09859 2.92047 2.09807 2.09849 2.92057 2.09817 2.09862 2.92043 2.09825 2.09874 2.92047 2.09790 2.09861 2.92081 2.09853 2.09767 2.91901 2.09959 2.09821 2.91827 2.09836 2.09984 2.91545 2.09279 2.10035 2.91616 2.10040 2.09169 2.91718 2.09788 2.09334 2.91647 2.09366 2.09818 2.11549 2.10720 2.11196 2.11097 2.08582 2.08073 2.07691 2.09638 2.05856 1.99340 2.07654 2.04694 2.07806 2.09890 2.06062 1.99307 2.07617 2.04640 1.98140 1.90758 1.90469 1.90767 1.90510 1.85303 1.97779 1.90822 1.90570 1.90870 1.90580 1.85351 1.97866 1.90863 1.90578 1.90710 1.90614 1.85335 1.98195 1.90794 1.90456 1.90749 1.90456 1.85291 1.98054 1.90825 1.90557 1.90613 1.90591 1.85311 1.97823 1.90565 1.90978 1.90578 1.90686 1.85339 1.97762 1.90488 1.90752 1.91168 1.90451 1.85353 1.97890 1.90707 1.90338 1.90618 1.91103 1.85306 1.97649 1.91919 1.90703 1.88824 1.90793 1.86139 1.97616 1.90688 1.92592 1.90545 1.88587 1.85983 1.96993 1.91684 1.90995 1.90567 1.88554 1.87320 1.96866 1.91077 1.91574 1.88960 1.90355 1.87293 1.91439 1.96125 1.93163 1.89678 1.89302 1.86487 1.91471 1.95244 1.93865 1.90360 1.88790 1.86471 2.21813 2.09059 1.97437 2.21681 2.09132 1.97491 2.88783 0.77596 -1.30730 0.11822 -3.00744 -2.94860 -0.83371 1.24827 -0.13147 2.99091 0.09787 -3.05876 -2.69824 0.42831 0.03919 -3.08858 -2.49919 0.65622 -0.11030 3.04942 2.70540 -0.41806 -0.03834 3.08656 2.49787 -0.66041 3.12212 -1.02718 0.99379 -1.02650 1.10740 3.12836 0.99298 3.12687 -1.13535 -3.12980 1.02066 -1.00040 1.01886 -1.11387 -3.13492 -1.00089 -3.13361 1.12852 -3.11787 1.03032 -0.98914 1.03168 -1.10331 -3.12277 -0.98960 -3.12460 1.13913 3.12062 -1.03007 0.99036 -1.02899 1.10351 3.12394 0.99140 3.12390 -1.13885 3.12696 0.99840 -1.02326 -1.02098 3.13365 1.11198 0.99823 -1.13033 3.13119 3.13333 -1.01468 1.00546 0.99966 3.13483 -1.12821 -1.01979 1.11538 3.13553 -3.12053 1.03209 -0.98642 -0.99204 -3.12261 1.14207 1.02808 -1.10249 -3.12100 3.11955 -1.04899 0.98841 0.98817 3.10281 -1.14298 -1.03409 1.08055 3.11795 3.12705 0.99942 -1.03989 -1.02507 3.13049 1.09117 0.99719 -1.13043 3.11344 3.07721 -1.07512 0.97694 0.94521 3.07607 -1.15506 -1.07534 1.05552 3.10758 3.09627 0.99112 -1.06045 -1.05849 3.11954 1.06797 0.95761 -1.14754 3.08407 -1.13199 1.01836 3.03967 3.01407 -1.11876 0.90255 0.98220 3.13255 -1.12933 -1.10177 3.03736 1.01537 1.01545 -1.12861 3.13258 3.04809 0.90403 -1.11796</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">0.000036 0.000006 0.006186 0.001928</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.523143e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">19 21 20 22 21 51 52 21 53 54 22 55 56 22 57 58 8 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.478 1.3116 1.4788 1.3113 1.4071 1.0159 1.0179 1.4069 1.0193 1.0197 1.4068 1.0158 1.0176 1.4071 1.0193 1.0197 1.5455 1.5454 1.1103 1.1105 1.5454 1.1103 1.1105 1.5455 1.1103 1.1105 1.5454 1.1103 1.1106 1.5455 1.1102 1.1105 1.5456 1.1105 1.11 1.5447 1.1111 1.1103 1.5443 1.1104 1.1112 1.5428 1.1075 1.1115 1.5432 1.1115 1.1069 1.5437 1.1101 1.1077 1.5433 1.1079 1.1103 1.1195 1.1151 1.1176 1.1171</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">19 20 21 21 51 21 21 53 22 22 55 22 22 57 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 20 20 45 1 1 1 17 17 47 2 2 2 18 18 49 1 1 3 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">21 22 51 52 52 53 54 54 55 56 56 57 58 58 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 3 4 4 5 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">119.5097 119.2115 118.9928 120.12 117.9452 114.2155 118.9748 117.2803 119.0633 120.2535 118.0689 114.193 118.9526 117.2478 113.5195 109.296 109.1329 109.3023 109.1569 106.1713 113.3233 109.3299 109.1883 109.3601 109.1937 106.1979 113.3748 109.3538 109.1929 109.2656 109.214 106.1884 113.5546 109.3178 109.1257 109.2908 109.1231 106.1639 113.4708 109.3345 109.1843 109.2128 109.2032 106.177 113.3443 109.1858 109.4208 109.1938 109.255 106.1918 113.3145 109.1405 109.2894 109.5339 109.1168 106.1989 113.3822 109.2668 109.0559 109.2171 109.4932 106.1726 113.2437 109.9575 109.2682 108.1882 109.3168 106.6505 113.2257 109.2556 110.3483 109.1741 108.0539 106.5586 112.8686 109.8254 109.4316 109.1928 108.0295 107.3269 112.7975 109.4786 109.7623 108.2672 109.0654 107.3102 109.6828 112.3748 110.6736 108.6799 108.4624 106.8467 109.7039 111.8616 111.0777 109.0702 108.1718 106.8399 127.0875 119.7806 113.1266 127.0151 119.8253 113.1517</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="142">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 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">21 21 21 19 19 22 22 22 20 20 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">19 19 19 21 21 20 20 20 22 22 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">17 47 48 3 4 18 49 50 5 6 1 4 1 4 1 3 1 3 2 6 2 6 2 5 2 5 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">165.4147 44.4102 -74.951 6.7876 -172.3173 -168.9867 -47.8135 71.4723 -7.5228 171.3832 5.6171 -175.2276 -154.584 24.5713 2.2326 -176.991 -143.2049 37.5714 -6.3131 174.719 155.0111 -23.9567 -2.2086 176.8414 143.0932 -37.8568 178.8831 -58.8537 56.937 -58.8181 63.4451 179.2358 56.8912 179.1543 -65.0549 -179.3586 58.4471 -57.3481 58.3461 -63.8482 -179.6434 -57.38 -179.5743 64.6305 -178.6747 59.001 -56.7075 59.0789 -63.2454 -178.9539 -56.7316 -179.0559 65.2356 178.799 -59.0228 56.7431 -58.9577 63.2205 178.9864 56.8002 178.9783 -65.2557 179.1399 57.1812 -58.6514 -58.5209 179.5204 63.6878 57.1712 -64.7875 179.3799 179.4926 -58.165 57.5778 57.247 179.5894 -64.6678 -58.462 63.8804 179.6232 -178.793 59.1336 -56.5185 -56.8388 -178.9122 65.4358 58.9061 -63.1673 -178.8193 178.7472 -60.096 56.6392 56.6237 177.7805 -65.4842 -59.2417 61.9151 178.6504 179.1933 57.2897 -59.5522 -58.7057 179.3908 62.5488 57.162 -64.7416 178.4165 176.2801 -61.6246 55.9494 54.1309 176.2262 -66.1998 -61.6391 60.4563 178.0302 177.4523 56.8341 -60.7104 -60.5986 178.7832 61.2388 54.9137 -65.7045 176.7511 -64.8695 58.3403 174.1514 172.6802 -64.11 51.7011 56.2609 179.4707 -64.7182 -63.1087 174.0511 58.197 58.1997 -64.6405 179.5054 174.6614 51.8212</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-8.3835"
                                 y3="-0.7325"
                                 z3="-0.2442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="8.3941"
                                 y3="-0.7266"
                                 z3="-0.2032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-10.5886"
                                 y3="-0.3406"
                                 z3="0.6242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-9.6648"
                                 y3="-2.4233"
                                 z3="0.6873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="10.6611"
                                 y3="0.0065"
                                 z3="-0.5085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="9.7575"
                                 y3="-1.5816"
                                 z3="-1.8711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7156"
                                 y3="0.5349"
                                 z3="0.4532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6607"
                                 y3="0.7748"
                                 z3="-0.1722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8758"
                                 y3="0.8686"
                                 z3="-0.4900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8215"
                                 y3="0.3855"
                                 z3="0.7498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.2506"
                                 y3="0.5598"
                                 z3="0.1075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.2250"
                                 y3="0.5520"
                                 z3="0.1569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.3715"
                                 y3="0.8886"
                                 z3="-0.8825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.3438"
                                 y3="0.2326"
                                 z3="1.1514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.7474"
                                 y3="0.6087"
                                 z3="-0.2737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.7464"
                                 y3="0.3873"
                                 z3="0.5542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.9065"
                                 y3="0.9331"
                                 z3="-1.2191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.8658"
                                 y3="0.0468"
                                 z3="1.5438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-8.2789"
                                 y3="0.6833"
                                 z3="-0.6046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.2521"
                                 y3="0.1956"
                                 z3="0.9246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-9.4883"
                                 y3="-1.1105"
                                 z3="0.3188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="9.5438"
                                 y3="-0.7430"
                                 z3="-0.8026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.7926"
                                 y3="-0.5170"
                                 z3="0.7549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.8085"
                                 y3="1.1342"
                                 z3="1.3671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.7391"
                                 y3="0.1988"
                                 z3="-1.1024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.7566"
                                 y3="1.8326"
                                 z3="-0.4454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.7538"
                                 y3="0.3007"
                                 z3="-1.4207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8249"
                                 y3="1.9311"
                                 z3="-0.7584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.6950"
                                 y3="-0.6608"
                                 z3="1.0557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.7524"
                                 y3="0.9856"
                                 z3="1.6661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.3016"
                                 y3="-0.5005"
                                 z3="0.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.3865"
                                 y3="1.1406"
                                 z3="1.0277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.3434"
                                 y3="1.5835"
                                 z3="-0.1968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3209"
                                 y3="-0.0973"
                                 z3="-0.7219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.3091"
                                 y3="1.9442"
                                 z3="-1.1731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.2459"
                                 y3="0.2930"
                                 z3="-1.7947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.2190"
                                 y3="-0.7953"
                                 z3="1.5139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.2503"
                                 y3="0.8901"
                                 z3="2.0244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.7926"
                                 y3="-0.4471"
                                 z3="0.0195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.8613"
                                 y3="1.1974"
                                 z3="0.6453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.8757"
                                 y3="1.4186"
                                 z3="0.2034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.8208"
                                 y3="-0.2591"
                                 z3="-0.3284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.8426"
                                 y3="1.9847"
                                 z3="-1.5237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.8022"
                                 y3="0.3307"
                                 z3="-2.1303">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                           </atom>
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                           <atom elementType="H"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-10.6288"
                                 y3="0.6513"
                                 z3="0.4186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-11.4043"
                                 y3="-0.7480"
                                 z3="1.0688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.9400"
                                 y3="-3.1143"
                                 z3="0.5266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-10.5215"
                                 y3="-2.7400"
                                 z3="1.1280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="10.6773"
                                 y3="0.6791"
                                 z3="0.2497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="11.5131"
                                 y3="-0.0912"
                                 z3="-1.0502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.0255"
                                 y3="-2.1976"
                                 z3="-2.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="10.6488"
                                 y3="-1.6089"
                                 z3="-2.3540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a3 a51" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a56" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 36 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.21139999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H36N6/c17-15(18)21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-16(19)20/h1-14,17-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:15.3,16.3,21.2,22.2/rA:58N2N2NNNNCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s18;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9811746 0.0311938 0.0311211</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="205">0.04437 0.04439 0.04861 0.04893 0.08380 0.08398 0.10290 0.10538 0.10703 0.10715 0.10951 0.11555 0.12089 0.12640 0.13154 0.13939 0.14032 0.14428 0.15033 0.15692 0.15930 0.16133 0.16796 0.17147 0.17358 0.17761 0.17868 0.18651 0.18932 0.19109 0.19571 0.19923 0.20146 0.20728 0.21150 0.21383 0.21860 0.21969 0.22210 0.22264 0.22457 0.22684 0.22742 0.23008 0.24267 0.24683 0.24943 0.25102 0.26334 0.26934 0.27020 0.27792 0.27930 0.28156 0.29183 0.29776 0.30055 0.30404 0.30427 0.30664 0.30927 0.32030 0.32194 0.32317 0.32673 0.33187 0.33499 0.33801 0.35196 0.35981 0.36704 0.37222 0.37775 0.37842 0.38909 0.39098 0.39241 0.40104 0.40952 0.41302 0.42059 0.43075 0.43283 0.43739 0.44609 0.44840 0.45194 0.46384 0.47021 0.47100 0.47885 0.48403 0.49044 0.49280 0.50028 0.50172 0.50995 0.51858 0.52263 0.53183 0.54008 0.54334 0.54718 0.55066 0.55805 0.56125 0.56652 0.57533 0.57656 0.59509 0.59914 0.61196 0.64889 0.67146 0.68204 0.70473 0.71972 0.73205 0.73668 0.76034 0.78013 0.79694 0.80355 0.84289 0.84912 0.86230 0.87712 0.88514 0.88957 0.91007 0.91906 0.93871 0.94047 0.95075 0.96509 0.97255 0.97761 0.98234 0.98668 0.99286 1.00321 1.00771 1.01922 1.03480 1.03678 1.03989 1.04937 1.05404 1.06760 1.07517 1.09796 1.12978 1.13374 1.13620 1.14696 1.15056 1.15341 1.16423 1.16957 1.18791 1.19155 1.19887 1.20537 1.20982 1.21412 1.22308 1.22812 1.25024 1.26393 1.29609 1.32060 1.32332 1.33668 1.37696 1.40571 1.41849 1.42552 1.43193 1.46989 1.50835 1.52164 1.53278 1.58487 22.42413 22.42534 22.51382 22.55342 22.58024 22.59923 22.61782 22.63827 22.65957 22.67992 22.69989 22.71724 22.71965 22.72333 22.72566 22.72736 31.43806 31.43816 31.50217 31.50232 31.59455 31.59474</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                              </property>
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                           </atom>
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                                 id="a19"
                                 x3="-8.40309"
                                 y3="0.816424"
                                 z3="-0.591387">
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                                 id="a20"
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                                 y3="0.364627"
                                 z3="0.888892">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="-9.552273"
                                 y3="-1.103744"
                                 z3="0.306833">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a22"
                                 x3="9.70362"
                                 y3="-0.722343"
                                 z3="-0.747531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.684979"
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                              </property>
                           </atom>
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                                 z3="1.309283">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.752366"
                                 y3="-0.042033"
                                 z3="-1.14487">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.637469"
                                 z3="-0.567857">
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                              </property>
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                                 x3="-1.823315"
                                 y3="0.109112"
                                 z3="-1.487712">
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                              </property>
                           </atom>
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                                 x3="-1.794272"
                                 y3="1.783445"
                                 z3="-0.89664">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="1.729845"
                                 y3="-0.806482"
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                              </property>
                           </atom>
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                                 x3="1.703689"
                                 y3="0.866056"
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                           </atom>
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                                 x3="-3.416256"
                                 y3="-0.528605"
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                                 y3="1.13565"
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                              </property>
                           </atom>
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                                 x3="3.293766"
                                 y3="1.549621"
                                 z3="-0.19727">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="3.334282"
                                 y3="-0.127304"
                                 z3="-0.779621">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.346386"
                                 y3="1.975766"
                                 z3="-1.190304">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.387043"
                                 y3="0.314145"
                                 z3="-1.817149">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a37"
                                 x3="4.301479"
                                 y3="-0.882108"
                                 z3="1.431646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.233097"
                                 y3="0.786469"
                                 z3="2.036848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.991848"
                                 y3="-0.362065"
                                 z3="0.013266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.922963"
                                 y3="1.2829"
                                 z3="0.688966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.830646"
                                 y3="1.508411"
                                 z3="0.194894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.927483"
                                 y3="-0.170806"
                                 z3="-0.381868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.940395"
                                 y3="2.197683"
                                 z3="-1.42499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.926538"
                                 y3="0.564216"
                                 z3="-2.14859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.843575"
                                 y3="-0.89615"
                                 z3="1.857885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.814459"
                                 y3="0.804122"
                                 z3="2.406096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.4978"
                                 y3="1.360456"
                                 z3="0.382428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.179162"
                                 y3="1.236476"
                                 z3="-1.273034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.087258"
                                 y3="0.241542"
                                 z3="1.683212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.377304"
                                 y3="1.42115"
                                 z3="0.532246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-10.656439"
                                 y3="0.633359"
                                 z3="0.708458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-11.043185"
                                 y3="-0.71105"
                                 z3="1.747851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.861996"
                                 y3="-3.028939"
                                 z3="0.197752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-10.543702"
                                 y3="-2.925142"
                                 z3="0.63662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="10.750221"
                                 y3="0.867806"
                                 z3="0.133186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="11.774024"
                                 y3="-0.333431"
                                 z3="-0.607889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.145997"
                                 y3="-2.350635"
                                 z3="-1.85752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="10.576125"
                                 y3="-1.563492"
                                 z3="-2.462193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a3 a51" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a56" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 36 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.21139999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H36N6/c17-15(18)21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-16(19)20/h1-14,17-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:15.3,16.3,21.2,22.2/rA:58N2N2NNNNCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s18;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9790568 0.0305832 0.0304762</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 245 247 247 247 248 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 20910 NPrTT= 102948 LenC2= 12667 LenP2D= 38344.</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= 292 RedAO= T EigKep= 1.09D-03 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 243 243 245 246 246 MxSgAt= 58 MxSgA2= 58.</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">-957.824809063565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.925956820373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101147756808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.359241913358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.433285092985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.220384480508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138857432851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.488263691982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267879211475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.496817528064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008553836082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.497069172563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251644498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.497074804683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005632121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.496987773101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087031583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.496987179660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000593441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.496988159855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000980196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.496988184260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.496988201273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.496988201819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.496988201805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.496988201807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-958.496988202</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.546911265255e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.395161998715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.900111067647e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927854725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277962 IEndB=      277962 NGot=   939524096 MDV=    24246104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246104 LenY=    24160399</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.34409292e-02 1.20937666e-01 1.59517769e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010298411 -0.000039819 -0.004684845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012242447 -0.002701903 0.003014056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021291330 0.018812418 0.005019864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004879165 -0.028544069 0.008287744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021503074 0.017143089 0.008612386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005483020 -0.018090289 -0.023248550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000678533 0.000637805 -0.003139005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003843412 -0.001430694 0.000808929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003184269 -0.002307967 0.005500364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283688 0.000107966 0.001994453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004041399 0.004000985 -0.008773218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003745131 0.001206715 0.000227224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004857569 -0.001464601 0.008259658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001272546 0.001098531 -0.001476201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000941366 -0.000478328 -0.003798556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003985988 -0.002809612 0.001651006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003694066 0.001228232 -0.000124102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004132239 0.001463074 -0.004294047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007800494 -0.009882005 -0.003137494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005269939 -0.008696704 -0.000812505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004993708 -0.007871491 -0.000513675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005610343 -0.006088755 -0.004365351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587577 -0.007795404 0.003198795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701083 0.003753371 0.007630087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064111 -0.003562145 -0.007983739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000729299 0.007988733 -0.003248687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922400 -0.003570320 -0.007409628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062720 0.007686389 -0.002941872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001424240 -0.007844482 0.003272843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310753 0.003834030 0.007868471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000791099 -0.007394632 0.002703711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001768477 0.003538481 0.007161489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401632 0.007791431 -0.003899834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584398 -0.004107280 -0.007180332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001679181 0.007981660 -0.003259649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001286998 -0.003788576 -0.007043909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000866292 -0.007643986 0.003673491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001854529 0.004441664 0.007700535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004000567 -0.005647283 0.001758735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717595 0.004299676 0.007809699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412358 0.008355833 -0.003425067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004608484 -0.003620900 -0.004819083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001234157 0.008953441 -0.002864607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001157375 -0.004398508 -0.005381608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000767267 -0.006741723 0.001661264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887593 0.005304575 0.007425309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001424733 0.010398904 0.008654477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008881412 0.006477685 -0.007309036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009082880 0.000842190 0.010081936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001252807 0.013275356 -0.000635342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003118849 0.000119086 -0.001374210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002062574 0.000733488 0.000862693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003693229 0.004236028 -0.002493240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709523 -0.001070908 0.000479119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313243 -0.000499546 0.001082816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002196642 0.000917890 -0.000074876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003859560 0.002035180 0.004305589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000792525 -0.000571977 -0.000994478</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028544069</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006408682</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">-958.513051804226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513090901442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039097216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513090024091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000877351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513091210001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001185910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513091234486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513091239687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513091239881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513091239901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-958.513091240</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.534570524008e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.358055538498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.882146358512e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927854725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277962 IEndB=      277962 NGot=   939524096 MDV=    24246104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246104 LenY=    24160399</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="292">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="292">-14.004295 -14.004135 -13.993269 -13.993164 -13.944938 -13.944656 -9.983699 -9.983598 -9.904015 -9.903950 -9.872132 -9.872010 -9.871590 -9.871380 -9.870353 -9.869893 -9.869280 -9.869052 -9.868896 -9.868360 -9.863774 -9.862291 -0.878992 -0.878850 -0.785409 -0.785268 -0.775141 -0.775098 -0.716737 -0.705649 -0.691710 -0.674342 -0.652982 -0.627660 -0.599698 -0.571713 -0.549225 -0.536350 -0.523747 -0.506894 -0.498608 -0.495020 -0.492175 -0.489981 -0.481041 -0.480668 -0.466299 -0.465758 -0.418107 -0.417374 -0.414291 -0.408959 -0.404051 -0.393670 -0.384716 -0.382575 -0.375046 -0.359418 -0.355477 -0.354506 -0.337355 -0.336679 -0.333917 -0.323248 -0.318792 -0.312443 -0.304726 -0.296924 -0.293148 -0.286309 -0.277165 -0.272587 -0.266574 -0.261563 -0.260969 -0.259688 -0.259323 -0.257236 -0.254704 -0.253942 -0.233880 -0.213746 -0.213528 -0.180379 -0.180052 -0.169516 -0.169191 0.023572 0.023985 0.052821 0.052865 0.085640 0.085846 0.098992 0.099741 0.102737 0.109101 0.112118 0.114174 0.114986 0.119060 0.125482 0.134607 0.136170 0.138496 0.144505 0.151159 0.151722 0.154076 0.161379 0.161536 0.167006 0.168184 0.169540 0.177660 0.179596 0.182399 0.186427 0.188437 0.189853 0.196914 0.201445 0.204107 0.207307 0.208478 0.211117 0.213593 0.214468 0.215369 0.216260 0.218279 0.233738 0.236177 0.239752 0.247989 0.252267 0.257950 0.261760 0.263006 0.264380 0.270240 0.271403 0.276809 0.284816 0.290819 0.294765 0.307205 0.312484 0.318012 0.321481 0.322031 0.325294 0.330058 0.333019 0.335791 0.346466 0.357799 0.360982 0.368148 0.380925 0.382880 0.385222 0.388840 0.391169 0.397531 0.404270 0.408978 0.409396 0.418363 0.421668 0.429472 0.438065 0.439146 0.445970 0.455945 0.457785 0.462962 0.468452 0.471290 0.479331 0.482439 0.492006 0.498446 0.503968 0.507550 0.517296 0.522715 0.529200 0.535336 0.542063 0.545637 0.559596 0.560413 0.569040 0.569786 0.573493 0.576939 0.584538 0.594997 0.628264 0.645254 0.676788 0.681325 0.705111 0.725329 0.737147 0.737585 0.752922 0.770873 0.781091 0.801345 0.818132 0.850277 0.862882 0.869031 0.883334 0.913068 0.914322 0.924536 0.928277 0.934997 0.948711 0.953833 0.958697 0.969155 0.974687 0.983918 0.991069 0.992808 1.008091 1.017307 1.021532 1.027271 1.030466 1.034742 1.045156 1.047473 1.076118 1.084033 1.088472 1.107189 1.108836 1.124274 1.132381 1.145983 1.146742 1.171277 1.174807 1.186058 1.188089 1.193955 1.196271 1.201254 1.209128 1.228097 1.239532 1.273201 1.297083 1.319241 1.325669 1.353698 1.371318 1.406054 1.429246 1.432102 1.458628 1.493597 1.504839 1.535136 1.591019 22.405448 22.406135 22.501950 22.541468 22.570189 22.590028 22.609073 22.629525 22.649534 22.667381 22.684990 22.701018 22.707979 22.709542 22.710255 22.712262 31.430819 31.430921 31.498444 31.498581 31.574782 31.576846</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="292">22.047486 22.047487 22.047181 22.047192 22.047366 22.047268 15.961136 15.961077 15.959010 15.959025 15.958680 15.957734 15.958061 15.958072 15.958109 15.958118 15.957578 15.957559 15.958152 15.958146 15.957994 15.957962 1.856074 1.856069 1.977168 1.977680 1.922870 1.921848 1.316930 1.348071 1.391237 1.428005 1.454013 1.478473 1.509285 1.551455 1.596589 1.584528 1.531175 1.471692 1.110200 1.346460 1.203319 1.271114 1.395029 1.393590 1.374544 1.379209 1.296471 1.401496 1.079582 1.160304 1.211129 1.105080 1.013092 1.056547 1.021272 1.141917 1.114689 1.083224 1.211269 1.243716 1.149209 1.256920 1.233090 1.222834 1.185720 1.380462 1.201343 1.182236 1.233255 1.124500 1.205583 1.139588 1.229455 1.167610 1.320767 1.077400 1.040270 1.022390 1.583693 1.690218 1.689329 1.788284 1.796396 1.696161 1.705003 1.882850 1.896630 1.312320 1.313271 1.346628 1.353198 0.888658 1.024478 1.012008 1.059053 1.166239 1.245802 1.214809 1.028750 1.087174 1.217649 1.258145 1.097033 1.158474 1.202303 1.191816 1.040328 1.339445 1.188273 1.387108 1.052040 1.241338 1.064434 1.465261 1.384927 1.375383 1.228572 1.218275 1.695906 1.319192 1.376932 1.221778 1.249065 1.244522 1.221897 1.241390 1.313733 1.255721 1.192602 1.363317 1.536494 1.191060 1.592256 1.681478 1.462518 1.615990 1.573947 1.425729 1.414948 1.541673 1.400018 1.389909 1.394000 1.622268 1.396080 1.225857 1.444199 1.079597 1.059351 1.146521 1.555617 1.455864 1.255078 1.432320 1.417117 1.842650 1.505840 1.814298 1.587937 1.700826 1.699959 1.664966 1.666232 1.646263 1.742204 1.714585 2.033560 1.577234 2.151601 1.833835 2.142108 1.811258 2.280008 2.176018 2.594215 2.615237 1.998247 2.266983 2.182232 2.121250 2.315111 2.379535 2.292161 2.423613 2.703931 2.787056 2.167392 2.359687 2.000569 2.116923 2.438850 2.067475 1.598545 2.279728 1.737216 1.957078 2.108459 2.081534 1.974763 1.882891 2.351234 2.149091 2.220753 2.215278 2.323062 2.216698 2.485913 2.638138 2.507246 2.226944 3.090558 2.290349 3.007666 2.824820 2.899919 2.856267 3.111526 3.102829 2.620452 3.214219 3.190885 3.061630 3.111351 3.095455 2.429061 3.033517 3.104813 3.117235 2.994462 2.992294 2.932127 2.776716 2.887382 3.046069 3.062167 2.420311 2.423997 2.503795 2.606873 2.608656 2.627791 2.612663 2.622238 2.639621 2.666243 2.652273 2.610288 2.582172 2.589538 2.665497 2.612132 2.699931 2.746289 2.707791 2.841418 2.787212 3.098981 3.128176 2.893016 2.896801 2.994219 3.486233 3.496770 3.110782 3.624007 3.607556 2.863446 2.844121 57.399176 57.399153 57.417033 57.417095 57.416161 57.414426 57.412094 57.408622 57.403698 57.397769 57.390978 57.383803 57.368481 57.372655 57.376356 57.373318 80.072555 80.072568 80.073844 80.073857 80.070972 80.071090</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.534570524008D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10886.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-10T22:28:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="292">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|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|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="292">1.15963 0.83052 0.87037 0.70710 1.02139 0.96716 0.97757 0.21480 0.08622 0.26006 1.15962 0.83052 0.86981 0.70589 1.01886 1.00594 0.94240 0.20348 0.25504 0.10525 1.15902 0.83146 0.81714 0.70942 0.99696 0.99324 1.18241 0.23003 0.24014 0.50750 1.15902 0.83143 0.81576 0.71914 1.01898 0.96613 1.18734 0.24831 0.21266 0.49774 1.15902 0.83146 0.81717 0.70912 0.98278 1.10728 1.08265 0.20708 0.40388 0.36663 1.15902 0.83143 0.81575 0.71920 1.00482 1.10613 1.06144 0.22641 0.40110 0.33110 1.17427 0.81419 0.72513 0.60188 0.86773 0.91616 0.88863 0.04918 0.20710 0.15231 1.17427 0.81419 0.72505 0.60255 0.86735 0.91526 0.88999 0.05064 0.20798 0.15307 1.17427 0.81418 0.72508 0.60186 0.86930 0.91449 0.88827 0.05022 0.20761 0.15247 1.17427 0.81418 0.72502 0.60183 0.86773 0.91522 0.88814 0.04808 0.20056 0.15361 1.17427 0.81418 0.72523 0.60213 0.86845 0.91603 0.88807 0.05338 0.21003 0.14883 1.17427 0.81418 0.72505 0.60289 0.86647 0.91772 0.88825 0.05219 0.20856 0.14952 1.17427 0.81419 0.72500 0.60270 0.87215 0.91372 0.88691 0.05197 0.20249 0.15070 1.17427 0.81419 0.72509 0.60232 0.87082 0.91644 0.88494 0.05017 0.20323 0.14567 1.17426 0.81421 0.72561 0.59685 0.86079 0.93227 0.88279 0.04480 0.21105 0.13035 1.17426 0.81421 0.72547 0.59835 0.85956 0.91882 0.89682 0.04622 0.19200 0.14824 1.17428 0.81413 0.72782 0.60178 0.86162 0.91529 0.89472 0.05421 0.19261 0.17374 1.17428 0.81413 0.72779 0.60381 0.86106 0.92253 0.88760 0.05484 0.20095 0.16085 1.17429 0.81420 0.73277 0.63643 0.91489 0.81837 0.92409 0.17480 0.08408 0.20105 1.17428 0.81421 0.73261 0.63578 0.91350 0.88346 0.86019 0.16956 0.17874 0.11119 1.17440 0.81454 0.78625 0.13766 0.87886 0.83832 0.83674 0.13891 0.01051 0.14341 1.17440 0.81454 0.78599 0.13792 0.88400 0.82036 0.84926 0.13362 0.11185 0.04741 0.51945 0.28409 0.51975 0.28128 0.51943 0.28471 0.51968 0.28185 0.51964 0.28273 0.51983 0.28107 0.51955 0.28505 0.51961 0.28748 0.51928 0.27854 0.51968 0.28215 0.51953 0.28725 0.51920 0.28134 0.52019 0.29050 0.51949 0.28083 0.51931 0.28546 0.52011 0.29290 0.51529 0.25024 0.52011 0.30252 0.52011 0.30210 0.51512 0.25093 0.52016 0.29947 0.51744 0.27461 0.51725 0.27486 0.51993 0.29862 0.52138 0.28811 0.52242 0.27071 0.52272 0.27490 0.52113 0.28391 0.49393 0.16278 0.49857 0.20664 0.48959 0.18408 0.50023 0.21400 0.49392 0.16283 0.49859 0.20659 0.48954 0.18399 0.50023 0.21390</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.094815 -0.096800 -0.667325 -0.656491 -0.667067 -0.656391 -0.396576 -0.400335 -0.397744 -0.388636 -0.400603 -0.399115 -0.394096 -0.387147 -0.372971 -0.373951 -0.410190 -0.407842 -0.474981 -0.473520 0.240407 0.240649 0.196458 0.198967 0.195868 0.198467 0.197628 0.199097 0.195396 0.192906 0.202173 0.198165 0.193217 0.199458 0.189313 0.199686 0.195229 0.186991 0.234469 0.177371 0.177788 0.233945 0.180369 0.207951 0.207893 0.181454 0.190506 0.206862 0.202380 0.194963 0.343292 0.294793 0.326323 0.285773 0.343244 0.294813 0.326467 0.285867</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="292">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|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|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="292">1.15967 0.83050 0.87205 0.71892 0.99985 0.96028 0.98413 0.24405 0.07253 0.26710 1.15967 0.83049 0.87220 0.71927 1.02127 0.98389 0.93934 0.19471 0.24712 0.13997 1.15909 0.83141 0.81979 0.72100 1.08572 0.99461 1.06664 0.38646 0.25166 0.34088 1.15914 0.83130 0.82476 0.74112 0.99205 0.93487 1.20585 0.20233 0.19066 0.55313 1.15908 0.83142 0.81935 0.72069 0.95289 1.03780 1.15728 0.17989 0.29723 0.50329 1.15915 0.83129 0.82486 0.74128 1.06320 1.04609 1.02332 0.31991 0.33028 0.29501 1.17431 0.81421 0.72353 0.61814 0.86011 0.90929 0.88078 0.05146 0.20370 0.14946 1.17431 0.81421 0.72350 0.61839 0.85998 0.90922 0.88108 0.05191 0.20375 0.15052 1.17431 0.81421 0.72356 0.61805 0.86058 0.90874 0.88096 0.05202 0.20161 0.15130 1.17431 0.81421 0.72359 0.61778 0.86080 0.90908 0.88025 0.05180 0.20306 0.14874 1.17431 0.81420 0.72353 0.61830 0.85953 0.90953 0.88102 0.05172 0.20389 0.15009 1.17431 0.81420 0.72356 0.61829 0.85930 0.90906 0.88174 0.05229 0.20481 0.15058 1.17431 0.81421 0.72364 0.61915 0.86210 0.90669 0.88159 0.05059 0.18879 0.15343 1.17431 0.81421 0.72354 0.61869 0.86284 0.90823 0.87918 0.05244 0.19627 0.14522 1.17430 0.81423 0.72424 0.61184 0.85496 0.92373 0.87674 0.04680 0.20745 0.13577 1.17430 0.81423 0.72404 0.61223 0.85407 0.91052 0.89191 0.04574 0.18759 0.15303 1.17432 0.81416 0.72635 0.61647 0.85135 0.90790 0.89069 0.05156 0.18701 0.17207 1.17432 0.81416 0.72645 0.61656 0.85251 0.91631 0.88066 0.04974 0.20393 0.15963 1.17435 0.81423 0.73013 0.65405 0.90402 0.80104 0.92058 0.17354 0.08203 0.20403 1.17435 0.81423 0.73029 0.65286 0.90496 0.87045 0.85018 0.17018 0.16976 0.12176 1.17447 0.81457 0.78455 0.19053 0.85024 0.83568 0.83170 0.16104 -0.00442 0.15444 1.17447 0.81457 0.78457 0.19007 0.87033 0.81374 0.83433 0.13057 0.10081 0.08079 0.51401 0.29217 0.51399 0.29557 0.51402 0.29163 0.51397 0.29540 0.51400 0.29230 0.51398 0.29614 0.51404 0.29230 0.51399 0.29679 0.51384 0.29149 0.51401 0.29714 0.51399 0.29719 0.51388 0.29014 0.51409 0.30391 0.51376 0.29410 0.51385 0.29421 0.51412 0.30544 0.51095 0.26196 0.51402 0.31226 0.51405 0.31364 0.51064 0.25660 0.51426 0.30585 0.51231 0.28172 0.51262 0.28387 0.51421 0.30603 0.51152 0.30940 0.51431 0.27849 0.51297 0.28858 0.51283 0.29663 0.49489 0.17153 0.49363 0.19935 0.49064 0.19272 0.49635 0.21406 0.49483 0.17059 0.49358 0.19897 0.49069 0.19304 0.49645 0.21423</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.109081 -0.107921 -0.657249 -0.635213 -0.658930 -0.634397 -0.384987 -0.386877 -0.385343 -0.383637 -0.386124 -0.388132 -0.374515 -0.374929 -0.370047 -0.367669 -0.391871 -0.394286 -0.457998 -0.459015 0.207206 0.205754 0.193820 0.190442 0.194356 0.190626 0.193702 0.189884 0.193664 0.189218 0.194667 0.188844 0.188814 0.195980 0.181996 0.192146 0.191943 0.180441 0.227096 0.173719 0.172302 0.232757 0.179893 0.205968 0.203516 0.179764 0.179080 0.207205 0.198449 0.190538 0.333573 0.307021 0.316634 0.289585 0.334588 0.307445 0.316270 0.289315</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.18507603e-01 2.33706957e-01 3.07594746e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3012 0.5940 0.7818</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0271</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-29.8712 -130.6606 -136.5902</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6874 -25.9556 4.6389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">69.1695 -31.6199 -37.5496 8.6874 -25.9556 4.6389</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">133.3418 -41.8948 -15.2176 -71.7427 1.9613 84.8684 44.1902 -13.7905 -6.8215 55.6367</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21306.7580 -818.7416 -777.7197 1288.6938 -3488.2363 331.7964 21.5415 -246.2051 49.3190 -6415.2467 -6630.3589 -278.8250 353.3621 -88.8132 -140.0981</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-958.5130912</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.896E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.031E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">51.4258168,-23.5086426,-27.9171742,6.4588919,-19.2973211,3.4489415</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H36N6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1185076 0.233707 0.3075947</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-8.57692173"
                        y3="-0.64346383"
                        z3="-0.43950792">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019399 0.000002041 0.000014691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010907 0.000029254 0.000036379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015659 0.000002154 0.000005165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021763 0.000000357 0.000011389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001991 -0.000006667 -0.000005107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012120 0.000025640 0.000024812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006651 0.000004048 0.000001438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008597 0.000000563 -0.000000039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000223 -0.000001297 -0.000001498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008859 0.000000959 0.000001904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003616 0.000001132 0.000001447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004230 0.000001629 0.000005809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004121 0.000004838 -0.000006299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000230 -0.000001888 -0.000000219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001180 -0.000008326 0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001921 0.000004581 -0.000001911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002597 -0.000010020 0.000006874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019010 0.000005840 0.000011224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013222 0.000010678 0.000013622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015621 -0.000039581 -0.000025343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009064 -0.000017853 -0.000013987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012524 -0.000047194 -0.000059012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000429 0.000000588 0.000000988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002072 0.000002053 -0.000002932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001381 -0.000002829 0.000000066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001542 -0.000001466 -0.000004768</array>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
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                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
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                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H36N6/c17-15(18)21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-16(19)20/h1-14,17-20H2">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000045000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H36N6)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
            <molecule cmlx:templateRef="mol"
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                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-0.22617"/>
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                  <atom elementType="N"
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                        x3="-9.62745"
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                        x3="10.84333"
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                        x3="9.9481"
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                        id="a11"
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                        id="a12"
                        x3="3.21517"
                        y3="0.49246"
                        z3="0.13355"/>
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                        id="a13"
                        x3="-4.46026"
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                        z3="-0.88534"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.36738"
                        y3="0.18025"
                        z3="1.11532"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.85559"
                        y3="0.70324"
                        z3="-0.25698"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.76773"
                        y3="0.44797"
                        z3="0.52187"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.01233"
                        y3="1.11482"
                        z3="-1.19121"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.91452"
                        y3="0.15389"
                        z3="1.51168"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-8.40309"
                        y3="0.81642"
                        z3="-0.59139"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.31077"
                        y3="0.36463"
                        z3="0.88889"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-9.55227"
                        y3="-1.10374"
                        z3="0.30683"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.70362"
                        y3="-0.72234"
                        z3="-0.74753"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.84462"
                        y3="-0.68498"
                        z3="0.71216"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.82852"
                        y3="0.98718"
                        z3="1.30928"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.75237"
                        y3="-0.04203"
                        z3="-1.14487"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.75243"
                        y3="1.63747"
                        z3="-0.56786"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.82332"
                        y3="0.10911"
                        z3="-1.48771"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.79427"
                        y3="1.78345"
                        z3="-0.89664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.72985"
                        y3="-0.80648"
                        z3="1.06175"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.70369"
                        y3="0.86606"
                        z3="1.65743"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.41626"
                        y3="-0.52861"
                        z3="0.37187"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.37019"
                        y3="1.13565"
                        z3="0.9890"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.29377"
                        y3="1.54962"
                        z3="-0.19727"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.33428"
                        y3="-0.1273"
                        z3="-0.77962"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.34639"
                        y3="1.97577"
                        z3="-1.1903"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.38704"
                        y3="0.31415"
                        z3="-1.81715"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.30148"
                        y3="-0.88211"
                        z3="1.43165"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.2331"
                        y3="0.78647"
                        z3="2.03685"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.99185"
                        y3="-0.36207"
                        z3="0.01327"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.92296"
                        y3="1.2829"
                        z3="0.68897"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.83065"
                        y3="1.50841"
                        z3="0.19489"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.92748"
                        y3="-0.17081"
                        z3="-0.38187"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.9404"
                        y3="2.19768"
                        z3="-1.42499"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.92654"
                        y3="0.56422"
                        z3="-2.14859"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.84358"
                        y3="-0.89615"
                        z3="1.85789"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.81446"
                        y3="0.80412"
                        z3="2.4061"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.4978"
                        y3="1.36046"
                        z3="0.38243"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.17916"
                        y3="1.23648"
                        z3="-1.27303"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.08726"
                        y3="0.24154"
                        z3="1.68321"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.3773"
                        y3="1.42115"
                        z3="0.53225"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-10.65644"
                        y3="0.63336"
                        z3="0.70846"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-11.04318"
                        y3="-0.71105"
                        z3="1.74785"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.8620"
                        y3="-3.02894"
                        z3="0.19775"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-10.5437"
                        y3="-2.92514"
                        z3="0.63662"/>
                  <atom elementType="H"
                        id="a55"
                        x3="10.75022"
                        y3="0.86781"
                        z3="0.13319"/>
                  <atom elementType="H"
                        id="a56"
                        x3="11.77402"
                        y3="-0.33343"
                        z3="-0.60789"/>
                  <atom elementType="H"
                        id="a57"
                        x3="9.1460"
                        y3="-2.35064"
                        z3="-1.85752"/>
                  <atom elementType="H"
                        id="a58"
                        x3="10.57613"
                        y3="-1.56349"
                        z3="-2.46219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
               </bondArray>
               <formula concise="C 16 H 36 N 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.21139999999986</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/C16H36N6/c17-15(18)21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-16(19)20/h1-14,17-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:15.3,16.3,21.2,22.2/rA:58N2N2NNNNCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s18;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s3;s4;s4;s5;s5;s6;s6;/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-4061.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=000045000-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">000045000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="58">2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000059 0.000011 0.069355 0.022690</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.134481e-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">1563.9390332033</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C16H36N6</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="N"
                                 id="a1"
                                 x3="-8.579244"
                                 y3="0.662584"
                                 z3="0.454251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="8.505487"
                                 y3="0.592166"
                                 z3="0.223758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-10.585909"
                                 y3="0.387479"
                                 z3="-0.896208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-9.629192"
                                 y3="2.505864"
                                 z3="-0.561892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="10.84042"
                                 y3="-0.050637"
                                 z3="0.458075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="9.947937"
                                 y3="1.743736"
                                 z3="1.682556">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.355313"
                                 z3="-0.38707">
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                           </atom>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-8.406522"
                                 y3="-0.798255"
                                 z3="0.598042">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-9.55493"
                                 y3="1.127739"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="9.701653"
                                 y3="0.724125"
                                 z3="0.744669">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.848044"
                                 y3="0.703716"
                                 z3="-0.704799">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.833973"
                                 y3="-0.965193"
                                 z3="-1.310995">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
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                                 y3="0.049342"
                                 z3="1.147141">
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                           </atom>
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                                 id="a26"
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                                 y3="-1.627006"
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                           </atom>
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                                 id="a27"
                                 x3="-1.825263"
                                 y3="-0.101452"
                                 z3="1.491699">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.798244"
                                 y3="-1.77258"
                                 z3="0.89153">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.726182"
                                 y3="0.824906"
                                 z3="-1.056262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.697999"
                                 y3="-0.844355"
                                 z3="-1.660974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.419478"
                                 y3="0.547703"
                                 z3="-0.362823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.375455"
                                 y3="-1.11322"
                                 z3="-0.989016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.289305"
                                 y3="-1.539328"
                                 z3="0.188421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.331839"
                                 y3="0.134379"
                                 z3="0.779814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.350233"
                                 y3="-1.964303"
                                 z3="1.186664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.388842"
                                 y3="-0.306071"
                                 z3="1.822547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.297516"
                                 y3="0.900333"
                                 z3="-1.428281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.227101"
                                 y3="-0.764879"
                                 z3="-2.042452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.994859"
                                 y3="0.381428"
                                 z3="-0.002591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.928056"
                                 y3="-1.259907"
                                 z3="-0.687267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.825834"
                                 y3="-1.498167"
                                 z3="-0.206016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.924685"
                                 y3="0.177815"
                                 z3="0.379746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.944201"
                                 y3="-2.185266"
                                 z3="1.422701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.928225"
                                 y3="-0.555759"
                                 z3="2.155132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.839203"
                                 y3="0.914507"
                                 z3="-1.856945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.808083"
                                 y3="-0.782742"
                                 z3="-2.414336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.502657"
                                 y3="-1.336917"
                                 z3="-0.378615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.182286"
                                 y3="-1.221331"
                                 z3="1.278166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.082075"
                                 y3="-0.226038"
                                 z3="-1.690655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.372234"
                                 y3="-1.41126"
                                 z3="-0.545401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-10.660987"
                                 y3="-0.606214"
                                 z3="-0.698569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-11.047593"
                                 y3="0.744142"
                                 z3="-1.730277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.862886"
                                 y3="3.051722"
                                 z3="-0.169786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-10.545111"
                                 y3="2.951748"
                                 z3="-0.607552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="10.746017"
                                 y3="-0.862122"
                                 z3="-0.145687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="11.771583"
                                 y3="0.334201"
                                 z3="0.600879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.146524"
                                 y3="2.346851"
                                 z3="1.864019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="10.576566"
                                 y3="1.555216"
                                 z3="2.463005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a52" order="S"/>
                           <bond atomRefs2="a3 a51" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a54" order="S"/>
                           <bond atomRefs2="a4 a53" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a56" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 36 N 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.21139999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H36N6/c17-15(18)21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-16(19)20/h1-14,17-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:15.3,16.3,21.2,22.2/rA:58N2N2NNNNCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s18;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9790569 0.0305832 0.0304762</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= 20910 NPrTT= 102948 LenC2= 12667 LenP2D= 38344.</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= 292 RedAO= T EigKep= 1.09D-03 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 243 243 245 246 246 MxSgAt= 58 MxSgA2= 58.</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">-957.884702424828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.978019502035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093317077208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.375704818723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397685316688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.291566625002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.084138193721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.390188602993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.098621977991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.512820704506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122632101513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513081080346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260375840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513166767835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085687489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513174224477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007456642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513086155988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000088068489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513086961017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000805029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513086555623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000405393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513087385230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000829606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513087403078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513087403309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.513087403331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-958.513087403</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.534570547459e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.358055518260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.882146342908e+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=      278458 IEndB=      278458 NGot=   402653184 MDV=   402476923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402476923 LenY=   402391218</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652308 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= 490000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 2.53D+02 6.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.02D+02 2.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.90D-01 3.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">172 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 5.01D-05 5.98D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.50D-09 4.34D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.07D-13 2.57D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 767 with 177 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 226.04 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">298.968 -4.226 193.687 22.787 1.561 185.452</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">373.942 -8.624 334.181 50.080 4.961 313.770</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">PT4935.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-10T22:49:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-14.00429 -14.00414 -13.99327 -13.99316 -13.94494 -13.94466 -9.98370 -9.98360 -9.90402 -9.90395 -9.87213 -9.87201 -9.87159 -9.87138 -9.87035 -9.86989 -9.86928 -9.86905 -9.86890 -9.86836 -9.86377 -9.86229 -0.87899 -0.87885 -0.78541 -0.78527 -0.77514 -0.77510 -0.71674 -0.70565 -0.69171 -0.67434 -0.65298 -0.62766 -0.59970 -0.57171 -0.54922 -0.53635 -0.52375 -0.50689 -0.49861 -0.49502 -0.49218 -0.48998 -0.48104 -0.48067 -0.46630 -0.46576 -0.41811 -0.41737 -0.41429 -0.40896 -0.40405 -0.39367 -0.38472 -0.38258 -0.37505 -0.35942 -0.35548 -0.35451 -0.33736 -0.33668 -0.33392 -0.32325 -0.31879 -0.31244 -0.30473 -0.29692 -0.29315 -0.28631 -0.27717 -0.27259 -0.26657 -0.26156 -0.26097 -0.25969 -0.25932 -0.25724 -0.25470 -0.25394 -0.23388 -0.21375 -0.21353 -0.18038 -0.18005 -0.16952 -0.16919</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="205">0.02357 0.02399 0.05282 0.05286 0.08564 0.08585 0.09899 0.09974 0.10274 0.10910 0.11212 0.11417 0.11499 0.11906 0.12548 0.13461 0.13617 0.13850 0.14451 0.15116 0.15172 0.15408 0.16138 0.16154 0.16701 0.16818 0.16954 0.17766 0.17960 0.18240 0.18643 0.18844 0.18985 0.19691 0.20145 0.20411 0.20731 0.20848 0.21112 0.21359 0.21447 0.21537 0.21626 0.21828 0.23374 0.23618 0.23975 0.24799 0.25227 0.25795 0.26176 0.26301 0.26438 0.27024 0.27140 0.27681 0.28482 0.29082 0.29477 0.30721 0.31248 0.31801 0.32148 0.32203 0.32529 0.33006 0.33302 0.33579 0.34647 0.35780 0.36098 0.36815 0.38092 0.38288 0.38522 0.38884 0.39117 0.39753 0.40427 0.40898 0.40940 0.41836 0.42167 0.42947 0.43806 0.43915 0.44597 0.45594 0.45778 0.46296 0.46845 0.47129 0.47933 0.48244 0.49200 0.49845 0.50397 0.50755 0.51730 0.52272 0.52920 0.53534 0.54206 0.54564 0.55960 0.56041 0.56904 0.56979 0.57349 0.57694 0.58454 0.59500 0.62827 0.64525 0.67679 0.68132 0.70511 0.72533 0.73715 0.73758 0.75292 0.77087 0.78109 0.80134 0.81813 0.85028 0.86288 0.86903 0.88333 0.91307 0.91432 0.92454 0.92828 0.93500 0.94871 0.95383 0.95870 0.96916 0.97469 0.98392 0.99107 0.99281 1.00809 1.01731 1.02153 1.02727 1.03047 1.03474 1.04516 1.04747 1.07612 1.08403 1.08847 1.10719 1.10884 1.12427 1.13238 1.14598 1.14674 1.17128 1.17481 1.18606 1.18809 1.19395 1.19627 1.20125 1.20913 1.22810 1.23953 1.27320 1.29708 1.31924 1.32567 1.35370 1.37132 1.40605 1.42924 1.43210 1.45863 1.49360 1.50484 1.53514 1.59102 22.40545 22.40614 22.50195 22.54147 22.57019 22.59003 22.60907 22.62952 22.64953 22.66738 22.68499 22.70102 22.70798 22.70954 22.71025 22.71226 31.43082 31.43092 31.49844 31.49858 31.57478 31.57684</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.109083 -0.107915 -0.657253 -0.635215 -0.658928 -0.634392 -0.384986 -0.386874 -0.385341 -0.383637 -0.386123 -0.388129 -0.374514 -0.374932 -0.370045 -0.367667 -0.391873 -0.394292 -0.458005 -0.459005 0.207216 0.205740 0.193820 0.190441 0.194356 0.190624 0.193700 0.189883 0.193663 0.189218 0.194667 0.188844 0.188813 0.195980 0.181995 0.192146 0.191943 0.180442 0.227096 0.173719 0.172302 0.232757 0.179893 0.205968 0.203517 0.179765 0.179081 0.207206 0.198448 0.190537 0.333573 0.307022 0.316635 0.289585 0.334587 0.307445 0.316270 0.289314</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N N N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.109083 -0.107915 -0.016659 -0.028995 -0.016896 -0.028808 -0.000725 -0.001894 -0.001757 -0.000756 -0.002613 -0.003336 -0.000373 -0.002547 0.030770 0.037392 -0.006011 -0.011010 -0.071718 -0.070021 0.207216 0.205740</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.17995530e-01 -2.32139019e-01 -3.08974431e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98968206e+02 -4.22647790e+00 1.93687182e+02 2.27873424e+01 1.56080017e+00 1.85452365e+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">-16.4213 -5.0129 -0.0017 -0.0012 0.0010 1.4573 4.1563 14.3793 16.2202</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property dictRef="cc:thermochemistry">
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               </property>
               <property>
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</module>
