<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000168193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.1686"
                        y3="-0.7886"
                        z3="-0.1501"/>
                  <atom elementType="N" id="a2" x3="3.1325" y3="1.1510" z3="0.2758"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.7959"
                        y3="-1.0526"
                        z3="-0.2388"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.5320"
                        y3="-0.2385"
                        z3="-0.0577"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1034"
                        y3="-0.5059"
                        z3="-0.1165"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.0051"
                        y3="1.0634"
                        z3="-0.2217"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4288"
                        y3="-1.2839"
                        z3="0.1621"/>
                  <atom elementType="C" id="a8" x3="0.8675" y3="0.4224" z3="0.0607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3751"
                        y3="1.3199"
                        z3="-0.1658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.7988"
                        y3="-1.0276"
                        z3="0.2179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.2719"
                        y3="0.2744"
                        z3="0.0539"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2715"
                        y3="0.1355"
                        z3="0.0239"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.2790"
                        y3="0.5305"
                        z3="0.1565"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.1707"
                        y3="-1.5421"
                        z3="-0.3039"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3499"
                        y3="1.9065"
                        z3="-0.4186"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0789"
                        y3="-2.3051"
                        z3="0.2934"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6115"
                        y3="1.4543"
                        z3="0.2810"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.7447"
                        y3="2.3326"
                        z3="-0.2988"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.4973"
                        y3="-1.8414"
                        z3="0.3889"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.3387"
                        y3="0.4738"
                        z3="0.0960"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.2769"
                        y3="0.9254"
                        z3="0.2681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</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/C10H8N2O/c1-2-4-9(5-3-1)6-7-10-11-8-13-12-10/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,7,5,8,13,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:21ON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s5;s6;s7;s9s10;s2s3s8;s1s2;s5;s6;s7;s8;s9;s10;s11;s13;/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-17875.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=000168193.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">000168193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 13 12 13 12 5 6 7 8 14 9 15 10 16 12 17 11 18 11 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4007 1.3588 1.355 1.3091 1.325 1.4546 1.3949 1.3948 1.3549 1.0881 1.3949 1.0858 1.3949 1.0874 1.4335 1.0858 1.3948 1.0862 1.395 1.086 1.0861 1.079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">3 12 1 5 5 6 4 4 8 4 4 9 4 4 10 5 5 12 6 6 11 7 7 11 9 9 10 2 2 3 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">13 13 12 6 7 7 8 14 14 9 15 15 10 16 16 12 17 17 11 18 18 11 19 19 10 20 20 3 8 8 2 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">106.0752 100.6221 101.9062 119.9957 120.0041 120.0002 124.9271 115.4313 119.6349 120.0016 122.7791 117.2032 120.0055 121.0641 118.9304 124.1497 120.5792 115.2361 119.9958 120.0473 119.9561 119.9929 120.021 119.986 120.004 120.0008 119.9951 117.219 117.8778 124.9032 114.1775 116.9874 128.8351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">13 3 3 13 13 12 12 1 1 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">3 13 13 12 12 13 13 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">12 2 21 3 8 1 21 2 8 8 14 8 14 9 15 9 15 10 16 10 16 12 17 12 17 11 18 11 18 11 19 11 19 2 3 2 3 10 20 10 20 9 20 9 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">0.0355 -0.0311 179.9836 0.0148 -179.988 0.0114 179.9946 -0.0325 179.9704 19.9918 -160.956 -160.0349 19.0173 179.9776 1.48 0.0044 -178.4933 -179.9716 0.0993 0.0017 -179.9274 178.7816 1.0384 -0.2336 -177.9769 -0.0097 -179.6669 178.5701 -1.0871 -0.0024 179.9921 179.9282 -0.0773 -177.1659 2.8312 0.6863 -179.3167 0.009 -179.9111 179.6665 -0.2536 -0.0029 179.9172 -179.9975 -0.0773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4041 LenP2D= 14128.</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= 146 RedAO= T EigKep= 9.63D-04 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 7 out of a maximum of 110</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="57">0.00260 0.01635 0.01907 0.01990 0.02049 0.02056 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02165 0.02206 0.02384 0.02626 0.02669 0.04194 0.14960 0.15983 0.16000 0.16000 0.16000 0.16003 0.16055 0.16299 0.21177 0.22000 0.22006 0.22384 0.23235 0.23810 0.24712 0.25315 0.30280 0.34644 0.35104 0.35142 0.35264 0.35274 0.35306 0.35342 0.35399 0.36202 0.38892 0.42054 0.42302 0.42821 0.46395 0.46474 0.46620 0.49442 0.49826 0.50167 0.54524 0.61734 0.63737</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.29994242D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00114963 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000309 0.00000256 0.00000256</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="100">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="100">2.78884 2.64472 2.69048 2.49560 2.57569 2.77476 2.69584 2.69345 2.59021 2.07781 2.66009 2.07019 2.66470 2.07300 2.74920 2.06920 2.67854 2.07042 2.67204 2.06996 2.07018 2.05363 1.84390 1.80864 1.79622 2.15255 2.06723 2.06341 2.21228 2.02091 2.04999 2.10630 2.09562 2.08126 2.11336 2.07839 2.09144 2.16652 2.13071 1.98596 2.10138 2.09066 2.09115 2.09427 2.09296 2.09595 2.08765 2.09674 2.09880 1.99117 2.11364 2.17838 1.98483 2.04522 2.25311 0.00397 -0.00622 3.14107 -0.00270 3.14031 0.00550 3.14057 -0.00089 3.13922 -0.00048 -3.14133 3.14064 -0.00020 3.14015 -0.00148 -0.00097 3.14058 -3.14021 0.00110 0.00094 -3.14094 -3.14082 0.00062 0.00001 3.14145 0.00035 -3.14141 -3.14120 0.00023 -0.00027 3.14115 -3.14158 -0.00016 -3.13720 0.00597 0.00453 -3.13548 0.00034 3.14141 -3.14109 -0.00002 -0.00038 -3.14145 3.14139 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="100">-0.00055 -0.00002 -0.00006 0.00012 0.00056 0.00015 0.00007 -0.00003 0.00004 -0.00006 -0.00005 -0.00002 -0.00001 0.00001 -0.00010 -0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00019 -0.00017 -0.00010 0.00011 -0.00007 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00005 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00013 -0.00016 0.00006 0.00009 -0.00014 -0.00026 0.00039 0.00002 0.00017 0.00011 -0.00035 0.00008 0.00006 0.00012 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="100">-0.00016 0.00002 -0.00011 -0.00007 -0.00028 0.00003 0.00012 0.00026 -0.00001 0.00021 0.00038 0.00012 0.00030 0.00003 0.00025 0.00013 0.00032 0.00005 0.00025 0.00005 0.00008 -0.00003 0.00038 0.00008 -0.00031 -0.00032 0.00022 0.00010 0.00004 0.00000 -0.00002 -0.00007 0.00031 -0.00023 0.00000 0.00019 -0.00020 0.00011 -0.00036 0.00026 0.00001 0.00006 -0.00006 -0.00004 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00024 -0.00028 0.00004 -0.00039 -0.00001 0.00040 -0.00351 0.00551 0.00038 0.00241 0.00170 -0.00488 0.00100 0.00078 0.00152 0.00517 0.00647 0.00558 0.00689 0.00044 0.00080 0.00003 0.00038 -0.00040 -0.00040 -0.00001 -0.00001 0.00055 0.00076 -0.00077 -0.00056 0.00006 -0.00017 -0.00028 -0.00050 -0.00008 -0.00014 -0.00008 -0.00014 0.00131 0.00053 0.00111 0.00033 -0.00015 -0.00032 0.00008 -0.00009 0.00016 0.00033 0.00022 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="100">-0.00125 -0.00040 -0.00024 0.00056 0.00089 0.00057 -0.00006 -0.00040 0.00000 -0.00030 -0.00029 -0.00015 -0.00021 -0.00002 -0.00023 -0.00018 -0.00039 -0.00002 -0.00025 -0.00002 -0.00006 -0.00001 0.00001 -0.00047 0.00026 0.00039 -0.00026 -0.00013 -0.00024 0.00000 0.00025 0.00013 -0.00030 0.00017 -0.00001 -0.00015 0.00017 -0.00001 0.00043 -0.00041 -0.00005 -0.00012 0.00017 0.00011 -0.00013 0.00002 -0.00005 0.00008 -0.00003 -0.00018 0.00062 -0.00044 0.00039 0.00058 -0.00097 -0.00138 0.00151 0.00039 -0.00005 0.00008 -0.00094 0.00035 0.00091 0.00077 -0.00259 -0.00449 -0.00346 -0.00536 -0.00069 -0.00089 0.00018 -0.00002 0.00053 0.00073 -0.00029 -0.00009 -0.00074 -0.00066 0.00119 0.00127 -0.00013 0.00034 0.00007 0.00054 0.00035 0.00041 0.00015 0.00021 -0.00152 -0.00136 -0.00159 -0.00144 0.00018 0.00065 -0.00028 0.00018 -0.00029 -0.00076 -0.00035 -0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="100">-0.00141 -0.00037 -0.00034 0.00048 0.00061 0.00060 0.00006 -0.00014 -0.00001 -0.00009 0.00009 -0.00004 0.00009 0.00001 0.00002 -0.00005 -0.00007 0.00002 0.00000 0.00003 0.00002 -0.00004 0.00039 -0.00038 -0.00005 0.00007 -0.00003 -0.00003 -0.00021 -0.00001 0.00022 0.00005 0.00001 -0.00006 -0.00001 0.00004 -0.00003 0.00009 0.00006 -0.00016 -0.00004 -0.00007 0.00010 0.00006 -0.00006 0.00000 -0.00003 0.00008 -0.00005 0.00005 0.00035 -0.00040 0.00000 0.00058 -0.00056 -0.00489 0.00702 0.00077 0.00235 0.00178 -0.00582 0.00134 0.00169 0.00229 0.00258 0.00198 0.00213 0.00153 -0.00025 -0.00010 0.00020 0.00035 0.00013 0.00033 -0.00030 -0.00010 -0.00019 0.00010 0.00042 0.00072 -0.00007 0.00017 -0.00022 0.00002 0.00027 0.00027 0.00007 0.00006 -0.00021 -0.00084 -0.00048 -0.00111 0.00003 0.00034 -0.00021 0.00009 -0.00013 -0.00043 -0.00013 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="100">2.78743 2.64434 2.69014 2.49608 2.57629 2.77536 2.69590 2.69331 2.59020 2.07772 2.66018 2.07015 2.66479 2.07302 2.74922 2.06914 2.67848 2.07044 2.67204 2.06999 2.07020 2.05359 1.84429 1.80826 1.79617 2.15261 2.06719 2.06338 2.21207 2.02090 2.05022 2.10636 2.09563 2.08120 2.11335 2.07843 2.09141 2.16661 2.13077 1.98581 2.10134 2.09059 2.09125 2.09433 2.09290 2.09595 2.08762 2.09682 2.09875 1.99122 2.11399 2.17798 1.98484 2.04580 2.25255 -0.00092 0.00080 -3.14134 -0.00035 -3.14109 -0.00031 -3.14128 0.00080 3.14151 0.00210 -3.13935 -3.14042 0.00132 3.13990 -0.00158 -0.00077 3.14093 -3.14009 0.00142 0.00063 -3.14104 -3.14102 0.00072 0.00043 -3.14102 0.00028 -3.14123 -3.14142 0.00025 0.00000 3.14141 -3.14151 -0.00009 -3.13741 0.00513 0.00405 -3.13659 0.00037 -3.14144 -3.14130 0.00007 -0.00051 3.14130 3.14126 -0.00011</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">0.000556 0.000113 0.005718 0.001150</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">-5.431144e-06</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 13 12 13 12 5 6 7 8 14 9 15 10 16 12 17 11 18 11 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4758 1.3995 1.4237 1.3206 1.363 1.4683 1.4266 1.4253 1.3707 1.0995 1.4077 1.0955 1.4101 1.097 1.4548 1.095 1.4174 1.0956 1.414 1.0954 1.0955 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0006|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">3 12 1 5 5 6 4 4 8 4 4 9 4 4 10 5 5 12 6 6 11 7 7 11 9 9 10 2 2 3 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">13 13 12 6 7 7 8 14 14 9 15 15 10 16 16 12 17 17 11 18 18 11 19 19 10 20 20 3 8 8 2 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">105.6476 103.6275 102.9159 123.3319 118.4433 118.2248 126.7542 115.7897 117.4561 120.6824 120.0702 119.2474 121.0865 119.083 119.8304 124.1322 122.0805 113.7873 120.4 119.7858 119.8142 119.9929 119.9178 120.0893 119.6134 120.1343 120.2523 114.0854 121.1026 124.812 113.7226 117.1827 129.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">13 3 3 13 13 12 12 1 1 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">3 13 13 12 12 13 13 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">12 2 21 3 8 1 21 2 8 8 14 8 14 9 15 9 15 10 16 10 16 12 17 12 17 11 18 11 18 11 19 11 19 2 3 2 3 10 20 10 20 9 20 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">0.2275 -0.3563 -180.0299 -0.1549 -180.0735 0.3153 -180.0588 -0.0511 179.864 -0.0278 -179.9848 -180.0546 -0.0116 179.9174 -0.085 -0.0559 179.9417 -179.9209 0.0628 0.0537 -179.9626 -179.956 0.0353 0.0004 -180.0083 0.0201 -179.9893 -179.9775 0.0131 -0.0155 179.9746 -179.9991 -0.009 -179.7485 0.3421 0.2596 -179.6499 0.0193 -180.0105 -179.9712 -0.0011 -0.0216 180.0083 179.9883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.1686"
                                 y3="-0.7886"
                                 z3="-0.1501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="3.1325" y3="1.1510" z3="0.2758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.7959"
                                 y3="-1.0526"
                                 z3="-0.2388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.5320"
                                 y3="-0.2385"
                                 z3="-0.0577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1034"
                                 y3="-0.5059"
                                 z3="-0.1165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.0051"
                                 y3="1.0634"
                                 z3="-0.2217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.4288"
                                 y3="-1.2839"
                                 z3="0.1621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.8675" y3="0.4224" z3="0.0607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.3751"
                                 y3="1.3199"
                                 z3="-0.1658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.7988"
                                 y3="-1.0276"
                                 z3="0.2179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.2719"
                                 y3="0.2744"
                                 z3="0.0539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2715"
                                 y3="0.1355"
                                 z3="0.0239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.2790"
                                 y3="0.5305"
                                 z3="0.1565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.1707"
                                 y3="-1.5421"
                                 z3="-0.3039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.3499"
                                 y3="1.9065"
                                 z3="-0.4186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.0789"
                                 y3="-2.3051"
                                 z3="0.2934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.6115"
                                 y3="1.4543"
                                 z3="0.2810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.7447"
                                 y3="2.3326"
                                 z3="-0.2988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.4973"
                                 y3="-1.8414"
                                 z3="0.3889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.3387"
                                 y3="0.4738"
                                 z3="0.0960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.2769"
                                 y3="0.9254"
                                 z3="0.2681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2O/c1-2-4-9(5-3-1)6-7-10-11-8-13-12-10/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,7,5,8,13,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:21ON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s5;s6;s7;s9s10;s2s3s8;s1s2;s5;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3647818 0.3172115 0.2916797</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.10012 -0.06348 -0.04375 -0.01289 0.02990 0.04632 0.08715 0.09844 0.10248 0.11415 0.12859 0.13033 0.13648 0.14142 0.15195 0.16301 0.19005 0.21215 0.22029 0.22947 0.24198 0.24578 0.25130 0.25579 0.26148 0.27963 0.27993 0.29169 0.30108 0.31891 0.33462 0.33830 0.34944 0.35010 0.36273 0.37101 0.38139 0.38719 0.39302 0.39587 0.41085 0.41819 0.43141 0.43362 0.43976 0.44865 0.46276 0.48588 0.48928 0.50296 0.52024 0.53624 0.55077 0.56608 0.57937 0.59316 0.60826 0.61317 0.62669 0.65605 0.66934 0.68815 0.69748 0.71595 0.74901 0.76727 0.83951 0.86846 0.90145 0.91521 0.93584 0.94706 0.94842 0.98427 1.02096 1.03794 1.10392 1.12168 1.15052 1.17351 1.24949 1.28821 1.30866 1.31132 1.36691 1.45991 1.48143 1.62717 22.27496 22.43775 22.45009 22.52624 22.55151 22.61139 22.67001 22.69078 22.75413 22.79915 31.44047 31.51580 41.42175</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13257 0.85898 0.98136 0.88411 1.05538 1.12212 1.20379 0.24564 0.23951 0.42709 1.15984 0.83015 0.90263 0.74533 0.93703 1.11091 0.88327 -0.05394 0.27888 0.28884 1.16023 0.82966 0.93737 0.81228 0.70314 1.11321 0.95860 0.00299 0.23647 0.27780 1.17431 0.81390 0.76165 0.36504 0.92353 0.93019 0.78243 -0.14389 -0.28950 0.19118 1.17439 0.81390 0.75951 0.54077 0.92758 0.95354 0.73301 0.02229 0.14399 0.21761 1.17433 0.81399 0.75330 0.53842 0.93796 0.93140 0.76769 0.10701 0.12682 0.23176 1.17435 0.81402 0.75383 0.53758 0.93081 0.93896 0.76406 0.07822 0.17787 0.23608 1.17430 0.81401 0.75272 0.51258 0.90072 0.95174 0.79721 0.04278 0.11330 0.23029 1.17438 0.81408 0.75554 0.51698 0.92716 0.94064 0.75725 -0.00296 0.13545 0.23546 1.17438 0.81411 0.75605 0.51289 0.93357 0.93308 0.75924 0.04869 0.06860 0.23674 1.17439 0.81412 0.75783 0.51130 0.94739 0.91843 0.75671 0.15023 -0.02173 0.22952 1.17431 0.81382 0.79368 0.29847 0.96239 0.84348 0.82230 -0.07209 0.08981 0.21850 1.17443 0.81395 0.80404 0.41906 0.99263 0.76506 0.80614 0.11721 0.10690 0.17497 0.51782 0.22298 0.52124 0.23893 0.51929 0.23545 0.51644 0.22740 0.52044 0.24496 0.52026 0.24430 0.52002 0.24283 0.50985 0.21039</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1028 0.9719 0.2505</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4911</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.6093 -73.7120 -78.7018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2540 0.8589 -2.3699</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7317 -3.3710 -8.3608 5.2540 0.8589 -2.3699</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.1962 -4.2474 -0.7996 -29.2992 28.5855 10.9938 14.7262 -1.3252 -0.7063 0.0985</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3362.2266 -449.6775 -98.2322 150.3741 23.4624 -13.7598 -8.6428 -0.4941 3.2547 -763.8916 -742.6513 -100.8598 -24.3736 -1.3707 -3.4171</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.271509"
                                 y3="-0.901299"
                                 z3="0.087939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.30978"
                                 y3="1.160859"
                                 z3="-0.023344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.81219"
                                 y3="-1.121102"
                                 z3="0.093792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.555246"
                                 y3="-0.173534"
                                 z3="0.024153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.112506"
                                 y3="-0.445508"
                                 z3="0.047608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.103967"
                                 y3="1.140926"
                                 z3="-0.054694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.45517"
                                 y3="-1.277281"
                                 z3="0.082463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.897474"
                                 y3="0.47988"
                                 z3="-0.000932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.49769"
                                 y3="1.337447"
                                 z3="-0.075278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.851288"
                                 y3="-1.080264"
                                 z3="0.061886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.379271"
                                 y3="0.229047"
                                 z3="-0.017374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.313065"
                                 y3="0.145353"
                                 z3="0.025095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.444035"
                                 y3="0.485929"
                                 z3="0.020873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.173547"
                                 y3="-1.505337"
                                 z3="0.110078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.440005"
                                 y3="2.011112"
                                 z3="-0.099964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.048441"
                                 y3="-2.29422"
                                 z3="0.143987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.698774"
                                 y3="1.554824"
                                 z3="-0.063991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.903234"
                                 y3="2.353417"
                                 z3="-0.136273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.525422"
                                 y3="-1.942436"
                                 z3="0.1072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.463194"
                                 y3="0.387016"
                                 z3="-0.033503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.464563"
                                 y3="0.859169"
                                 z3="0.006581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2O/c1-2-4-9(5-3-1)6-7-10-11-8-13-12-10/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,7,5,8,13,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:21ON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s5;s6;s7;s9s10;s2s3s8;s1s2;s5;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.278114 0.000000 1.475791 2.338517 0.000000 5.872375 5.044932 4.469590 0.000000 4.407830 3.781202 3.002068 1.468339 0.000000 6.696097 5.413874 5.413633 1.426575 2.548167 0.000000 6.737181 6.260221 5.269688 1.425314 2.486189 2.447423 0.000000 3.646871 2.506682 2.497650 2.538389 1.370679 3.073845 3.786132 0.000000 8.086969 6.809958 6.774041 2.462932 3.827988 1.407660 2.819314 4.478662 0.000000 8.124810 7.504052 6.663680 2.468885 3.792309 2.828499 1.410101 4.998874 2.447278 0.000000 8.724951 7.745309 7.317949 2.852878 4.320246 2.451515 2.445640 5.282729 1.417424 1.413980 0.000000 2.221471 1.423741 1.362994 3.881433 2.496601 4.528543 4.976268 1.454813 5.932624 6.285120 6.692994 0.000000 1.399523 1.320614 2.291459 6.035419 4.650845 6.581115 7.121218 3.546633 7.987824 8.441981 8.827128 2.158019 0.000000 4.142299 4.118538 2.666522 2.183989 1.099530 3.495272 2.638736 2.116006 4.646908 4.047507 4.873652 2.703615 4.712766 0.000000 6.413957 4.825895 5.284834 2.191202 2.796250 1.095499 3.446356 2.796120 2.165294 3.923912 3.438293 4.193117 6.079698 3.874672 0.000000 6.471873 6.377782 5.000446 2.180576 2.678594 3.441334 1.096986 4.049080 3.916300 2.175015 3.438849 4.998838 7.063755 2.358117 4.354950 0.000000 4.338209 2.640873 3.413503 2.841760 2.161471 2.833153 4.241419 1.094971 4.202106 5.259525 5.248467 2.144872 3.895731 3.109783 2.187206 4.733454 0.000000 8.801697 7.311807 7.564531 3.453152 4.715655 2.171209 3.914933 5.155119 1.095619 3.439786 2.180298 6.598784 8.555064 5.618791 2.487164 5.011919 4.671344 0.000000 8.858348 8.428397 7.383450 3.458013 4.660276 3.923872 2.174623 5.940296 3.441971 1.095377 2.179958 7.150560 9.292770 4.719256 5.019288 2.502108 6.289067 4.347499 0.000000 9.820333 8.807043 8.412645 3.948366 5.415674 3.442852 3.439700 6.361429 2.183637 2.181799 1.095492 7.780233 9.907872 5.947643 4.339142 4.345235 6.271727 2.512124 2.515066 0.000000 2.128202 2.176006 3.311217 7.095386 5.727789 7.574020 8.203191 4.582817 8.975378 9.515752 9.864010 3.231380 1.086733 5.796244 7.000813 8.149108 4.816809 9.487297 10.375881 10.938025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2820885 0.3012684 0.2759400</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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4004 LenP2D= 13970.</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= 146 RedAO= T EigKep= 9.99D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">-569.588250340644</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.512181751048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.076068589597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.700819946441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188638195393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.720256282164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019436335723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.758334132791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038077850627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.761966037359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003631904568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762452946670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486909311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762483591512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030644842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762495480164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011888652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762558974329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063494165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762558654674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000319655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762559106906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000452232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762559119071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762559127665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762559128871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762559128947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.762559128960</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">-569.762559128962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-569.762559129</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.681326689392e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.680310249334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.659322376220e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   939524096 MDV=   881857259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857259 LenY=   881835502</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=  10731 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">-4.33855652e-01 3.82385985e-01 9.85536546e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036993182 -0.019364084 -0.003344142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026753820 0.028292152 0.006743191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017838126 -0.037205045 -0.009217496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022575418 0.000721420 -0.001329739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003401190 -0.007730679 -0.000209802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011301831 0.018852264 -0.001746679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007837064 -0.013688178 0.000121388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009774207 -0.002969535 -0.000752280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009691 0.010296931 -0.001023102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005773410 -0.009228579 0.002342331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014779561 0.001331734 0.001205057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066185989 0.005666118 -0.001067256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040211230 0.024917760 0.006591323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005097476 -0.006604682 0.000434528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007423240 0.001567236 -0.001304694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004738858 -0.004745607 0.000271351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001160477 0.005623897 0.001544815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002149907 0.005975486 -0.000999587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004129981 -0.004885712 0.001075528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006590728 0.001062391 0.000055163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004798602 0.002114712 0.000610103</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066185989</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014928445</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-569.779187836215</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780195179243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001007343028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780187772444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007406799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780199033866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011261422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780212367134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013333268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780214139661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001772527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780223826686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009687025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780223970687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780223882900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780223990881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780223991643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780223991695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780223991709</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">-569.780223991703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-569.780223992</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.670841014735e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.649091370091e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.510291000104e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   939524096 MDV=   881857259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857259 LenY=   881835502</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.867425 -14.067387 -14.033207 -10.010755 -9.986557 -9.931950 -9.929664 -9.927995 -9.920457 -9.919823 -9.919507 -9.919483 -9.918769 -1.068584 -0.877956 -0.812078 -0.792574 -0.735407 -0.688765 -0.682143 -0.610894 -0.593089 -0.562944 -0.549128 -0.516501 -0.477941 -0.467766 -0.438432 -0.433517 -0.415870 -0.412672 -0.386437 -0.383837 -0.375732 -0.348522 -0.347077 -0.321452 -0.319442 -0.310365 -0.293449 -0.289430 -0.267602 -0.254514 -0.239739 -0.210042 -0.109453 -0.069046 -0.049731 -0.021244 -0.010835 0.035320 0.081853 0.089214 0.097855 0.098900 0.111575 0.122521 0.125239 0.130689 0.150873 0.158081 0.183078 0.194099 0.208156 0.223177 0.234077 0.240744 0.247064 0.260368 0.260709 0.269908 0.275496 0.288510 0.292962 0.310843 0.319284 0.333929 0.335862 0.344314 0.349764 0.356712 0.370376 0.380240 0.383421 0.387465 0.405415 0.412979 0.420562 0.424153 0.427602 0.431094 0.451271 0.453768 0.480272 0.490291 0.502007 0.536805 0.540455 0.556125 0.568793 0.586348 0.594774 0.606599 0.608451 0.646822 0.656821 0.688860 0.691661 0.712263 0.729732 0.758106 0.832391 0.871162 0.892025 0.913083 0.928898 0.947948 0.951493 0.974739 1.023507 1.035024 1.108671 1.116675 1.144291 1.173423 1.235015 1.278580 1.298161 1.315570 1.391184 1.458470 1.480453 1.612783 22.264797 22.422178 22.440426 22.511632 22.541010 22.596676 22.653984 22.680687 22.736506 22.767389 31.430989 31.513227 41.416160</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.116122 22.047506 22.046086 15.953534 15.952918 15.955096 15.953877 15.954426 15.956070 15.954508 15.954860 15.955669 15.955834 2.316771 2.296470 2.125964 1.521110 1.630050 1.606501 1.689984 1.690024 1.800515 1.474766 1.663796 1.520614 1.095769 1.390895 1.401996 1.486352 1.481819 1.396044 1.333526 1.496168 1.961553 0.978006 1.411191 1.566377 1.459972 1.405647 2.172423 1.577547 1.306094 1.989490 1.134590 1.403520 1.700058 1.864164 1.380593 1.697219 2.974193 1.790113 1.296782 1.622663 1.652881 1.413080 1.784590 1.186689 1.391455 1.194977 1.275049 1.187604 1.463534 1.618655 1.459386 1.128580 1.414512 1.678202 1.263585 1.118404 1.278963 1.612225 1.411191 1.302510 1.274798 1.397061 1.916882 1.616121 1.348487 2.323443 1.474936 1.786624 1.631902 1.855608 2.114043 1.474329 2.408828 2.322913 2.090396 1.574830 2.030807 2.224748 2.163355 1.526553 1.514763 2.520358 2.698245 2.026077 1.948258 2.071177 2.097506 2.325364 2.320912 1.984825 2.987099 2.434764 2.189506 2.399019 2.557274 2.057610 2.746200 2.643265 2.518480 2.550647 2.909819 2.672758 2.920114 2.866305 2.751893 2.921363 2.947969 2.970877 2.835210 2.729647 2.614752 2.608152 2.806386 2.720504 3.912663 2.745646 3.340159 3.422908 3.288730 4.950667 57.411259 57.400564 57.406803 57.409616 57.405505 57.398555 57.393473 57.396078 57.394880 57.379969 80.068852 80.068188 105.848973</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.670841014735D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT702.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 20:15:48 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.150551 -0.082945 -0.031749 0.491151 -0.286600 -0.382680 -0.405789 -0.289651 -0.253979 -0.237352 -0.238184 0.055322 -0.174394 0.259205 0.239829 0.245255 0.256165 0.234601 0.235440 0.237152 0.279755</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.93195 -9.92966 -9.92799 -9.92046 -9.91982 -9.91951 -9.91948 -9.91877 -1.06858 -0.87796 -0.81208 -0.79257 -0.73541 -0.68876 -0.68214 -0.61089 -0.59309 -0.56294 -0.54913 -0.51650 -0.47794 -0.46777 -0.43843 -0.43352 -0.41587 -0.41267 -0.38644 -0.38384 -0.37573 -0.34852 -0.34708 -0.32145 -0.31944 -0.31036 -0.29345 -0.28943 -0.26760 -0.25451 -0.23974 -0.21004</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.10945 -0.06905 -0.04973 -0.02124 -0.01084 0.03532 0.08185 0.08921 0.09786 0.09890 0.11158 0.12252 0.12524 0.13069 0.15087 0.15808 0.18308 0.19410 0.20816 0.22318 0.23408 0.24074 0.24706 0.26037 0.26071 0.26991 0.27550 0.28851 0.29296 0.31084 0.31928 0.33393 0.33586 0.34431 0.34976 0.35671 0.37038 0.38024 0.38342 0.38747 0.40541 0.41298 0.42056 0.42415 0.42760 0.43109 0.45127 0.45377 0.48027 0.49029 0.50201 0.53680 0.54046 0.55612 0.56879 0.58635 0.59477 0.60660 0.60845 0.64682 0.65682 0.68886 0.69166 0.71226 0.72973 0.75811 0.83239 0.87116 0.89203 0.91308 0.92890 0.94795 0.95149 0.97474 1.02351 1.03502 1.10867 1.11668 1.14429 1.17342 1.23502 1.27858 1.29816 1.31557 1.39118 1.45847 1.48045 1.61278 22.26480 22.42218 22.44043 22.51163 22.54101 22.59668 22.65398 22.68069 22.73651 22.76739 31.43099 31.51323 41.41616</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-18.86742 -14.06739 -14.03321 -10.01076 -9.98656 -9.93195 -9.92966 -9.92799 -9.92046 -9.91982 -9.91951 -9.91948 -9.91877 -1.06858 -0.87796 -0.81208 -0.79257 -0.73541 -0.68876 -0.68214 -0.61089 -0.59309 -0.56294 -0.54913 -0.51650 -0.47794 -0.46777 -0.43843 -0.43352 -0.41587 -0.41267 -0.38644 -0.38384 -0.37573 -0.34852 -0.34708 -0.32145 -0.31944 -0.31036 -0.29345 -0.28943 -0.26760 -0.25451 -0.23974 -0.21004 -0.10945 -0.06905 -0.04973 -0.02124 -0.01084 0.03532 0.08185 0.08921 0.09786 0.09890 0.11158 0.12252 0.12524 0.13069 0.15087 0.15808 0.18308 0.19410 0.20816 0.22318 0.23408 0.24074 0.24706 0.26037 0.26071 0.26991 0.27550 0.28851 0.29296 0.31084 0.31928 0.33393 0.33586 0.34431 0.34976 0.35671 0.37038 0.38024 0.38342 0.38747 0.40541 0.41298 0.42056 0.42415 0.42760 0.43109 0.45127 0.45377 0.48027 0.49029 0.50201 0.53680 0.54046 0.55612 0.56879 0.58635 0.59477 0.60660 0.60845 0.64682 0.65682 0.68886 0.69166 0.71226 0.72973 0.75811 0.83239 0.87116 0.89203 0.91308 0.92890 0.94795 0.95149 0.97474 1.02351 1.03502 1.10867 1.11668 1.14429 1.17342 1.23502 1.27858 1.29816 1.31557 1.39118 1.45847 1.48045 1.61278 22.26480 22.42218 22.44043 22.51163 22.54101 22.59668 22.65398 22.68069 22.73651 22.76739 31.43099 31.51323 41.41616</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="146">0.58053 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10609 0.06870 0.02577 -0.00753 -0.01472 0.00427 -0.01367 0.02321 0.02849 0.00279 0.00301 -0.00415 0.00206 0.02130 0.01132 0.00013 -0.01081 0.01890 -0.01665 -0.01653 -0.03037 0.00007 -0.00501 0.00009 -0.00161 0.00495 -0.02233 0.00110 -0.00006 -0.01316 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00032 0.04980 -0.00035 -0.01310 -0.02672 0.00003 0.00350 0.02977 -0.00194 -0.00507 -0.00243 0.01474 -0.00396 -0.00538 -0.00480 -0.00185 -0.00219 -0.00068 0.00702 0.00002 -0.00297 0.00018 -0.01183 -0.00179 0.00001 -0.00685 -0.00005 0.00580 0.00199 -0.00008 -0.00309 0.00003 0.00202 -0.00181 -0.00413 0.00472 0.00011 0.00539 -0.00827 -0.00115 0.00001 -0.00292 -0.00454 -0.00384 0.00015 -0.00003 -0.00746 -0.00183 0.00000 0.00767 0.00505 -0.01785 -0.00621 0.00620 0.00034 0.00581 -0.00514 0.00766 0.00207 0.00003 0.01373 0.00190 -0.00414 -0.01861 -0.00130 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.13270 0.85889 0.98742 0.90518 1.01037 1.10310 1.21285 0.26453 0.25774 0.44997 1.15991 0.83015 0.90079 0.77164 0.90754 1.11690 0.86721 -0.04593 0.31002 0.30185 1.16042 0.82952 0.94659 0.85051 0.67376 1.09099 0.93771 0.03118 0.24025 0.29750 1.17438 0.81396 0.75911 0.40895 0.90884 0.91949 0.77201 -0.13211 -0.31933 0.21073 1.17442 0.81393 0.75897 0.55464 0.91826 0.95257 0.72402 0.00743 0.13958 0.22389 1.17438 0.81403 0.75253 0.55961 0.92968 0.92615 0.75414 0.09727 0.12689 0.23771 1.17441 0.81403 0.75476 0.55607 0.92470 0.93087 0.74829 0.07890 0.15884 0.24729 1.17432 0.81404 0.74945 0.53461 0.88599 0.95312 0.79096 0.03007 0.10688 0.23876 1.17442 0.81411 0.75543 0.52954 0.91730 0.93663 0.75022 -0.00540 0.11852 0.24391 1.17441 0.81414 0.75524 0.53022 0.92521 0.92955 0.75130 0.04329 0.06806 0.24160 1.17443 0.81415 0.75785 0.53156 0.94113 0.91052 0.74438 0.14465 -0.02429 0.24010 1.17447 0.81389 0.79124 0.35675 0.93408 0.81921 0.79895 -0.06175 0.05844 0.23326 1.17454 0.81400 0.80544 0.42720 0.98056 0.75059 0.79124 0.10415 0.09720 0.18939 0.51271 0.23403 0.51729 0.25330 0.51522 0.24953 0.51197 0.23996 0.51557 0.25432 0.51557 0.25275 0.51530 0.25123 0.50452 0.21796</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.182744 -0.120066 -0.058427 0.483978 -0.267712 -0.372398 -0.388144 -0.278215 -0.234679 -0.233037 -0.234487 0.081452 -0.134287 0.253260 0.229412 0.235242 0.248072 0.230104 0.231681 0.233476 0.277517</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">-6.73990807e-01 4.27061683e-01 -2.43953921e-02</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">-1.7131 1.0855 -0.0620</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0290</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.0812 -74.2082 -79.6010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5216 -0.1814 -0.3024</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.5489 -3.5780 -8.9709 5.5216 -0.1814 -0.3024</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.9971 -2.7506 -4.5443 -35.3054 30.0459 -2.7719 15.1209 -1.1990 -1.7063 3.0682</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3471.0176 -472.0677 -86.1421 174.8509 -13.5667 -2.8721 8.5698 -11.1841 12.7233 -818.3311 -790.0848 -104.6260 2.7027 -4.3370 0.0062</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">-569.780224</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.315E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.313E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.3298229,-2.6601885,-6.6696343,4.1051945,-0.1348971,-0.2248224</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H8N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6739908 0.4270617 -0.0243954</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.2715088"
                        y3="-0.90129907"
                        z3="0.08793926">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000637456 0.000079321 0.000609369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000093472 0.000194616 0.000503655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000655209 -0.000590909 -0.000217505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000052665 0.000041278 0.000032036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000143023 -0.000211443 -0.000025751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000167302 0.000094738 -0.000011338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015460 0.000010793 -0.000027396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000039084 -0.000059572 0.000027005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012495 -0.000068474 0.000024638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004429 0.000046125 -0.000008271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000033684 0.000011961 0.000013241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000111564 0.000713661 -0.000211871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000156612 -0.000360372 -0.000766922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022066 0.000056662 0.000011875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000020524 -0.000037409 -0.000012571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000025281 -0.000000715 -0.000011611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000043297 -0.000017043 0.000044092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012913 0.000011718 -0.000001902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001866 -0.000010538 0.000008381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001372 -0.000012946 -0.000011606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000043329 0.000108548 0.000032452</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.3097798"
                        y3="1.16085877"
                        z3="-0.02334422"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.81219022"
                        y3="-1.12110161"
                        z3="0.09379197"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.5552465"
                        y3="-0.17353385"
                        z3="0.02415276"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11250648"
                        y3="-0.44550753"
                        z3="0.04760811"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.10396722"
                        y3="1.14092585"
                        z3="-0.0546943"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.45517043"
                        y3="-1.27728096"
                        z3="0.08246284"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.89747411"
                        y3="0.4798803"
                        z3="-0.00093228"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.49768985"
                        y3="1.33744708"
                        z3="-0.07527777"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.85128849"
                        y3="-1.08026352"
                        z3="0.06188576"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.37927105"
                        y3="0.22904664"
                        z3="-0.01737438"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.31306454"
                        y3="0.14535318"
                        z3="0.0250945"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.44403536"
                        y3="0.48592879"
                        z3="0.02087324"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.17354684"
                        y3="-1.50533657"
                        z3="0.11007785"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.44000543"
                        y3="2.01111226"
                        z3="-0.09996412"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.048441"
                        y3="-2.29421979"
                        z3="0.14398667"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.69877437"
                        y3="1.55482414"
                        z3="-0.0639914"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.90323399"
                        y3="2.35341693"
                        z3="-0.13627317"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.52542241"
                        y3="-1.94243575"
                        z3="0.10720022"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.4631937"
                        y3="0.38701581"
                        z3="-0.03350302"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.4645625"
                        y3="0.85916889"
                        z3="0.00658146"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8N2O/c1-2-4-9(5-3-1)6-7-10-11-8-13-12-10/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,7,5,8,13,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:21ON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s5;s6;s7;s9s10;s2s3s8;s1s2;s5;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000168193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H8N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.27151"
                        y3="-0.9013"
                        z3="0.08794"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.30978"
                        y3="1.16086"
                        z3="-0.02334"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.81219"
                        y3="-1.1211"
                        z3="0.09379"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.55525"
                        y3="-0.17353"
                        z3="0.02415"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11251"
                        y3="-0.44551"
                        z3="0.04761"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.10397"
                        y3="1.14093"
                        z3="-0.05469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.45517"
                        y3="-1.27728"
                        z3="0.08246"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.89747"
                        y3="0.47988"
                        z3="-0.00093"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.49769"
                        y3="1.33745"
                        z3="-0.07528"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.85129"
                        y3="-1.08026"
                        z3="0.06189"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.37927"
                        y3="0.22905"
                        z3="-0.01737"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.31306"
                        y3="0.14535"
                        z3="0.0251"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.44404"
                        y3="0.48593"
                        z3="0.02087"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.17355"
                        y3="-1.50534"
                        z3="0.11008"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.44001"
                        y3="2.01111"
                        z3="-0.09996"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.04844"
                        y3="-2.29422"
                        z3="0.14399"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.69877"
                        y3="1.55482"
                        z3="-0.06399"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.90323"
                        y3="2.35342"
                        z3="-0.13627"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.52542"
                        y3="-1.94244"
                        z3="0.1072"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.46319"
                        y3="0.38702"
                        z3="-0.0335"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.46456"
                        y3="0.85917"
                        z3="0.00658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</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/C10H8N2O/c1-2-4-9(5-3-1)6-7-10-11-8-13-12-10/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,7,5,8,13,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:21ON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s5;s6;s7;s9s10;s2s3s8;s1s2;s5;s6;s7;s8;s9;s10;s11;s13;/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-18358.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=000168193-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000168193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000770 0.000232 0.016314 0.003770</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.689615e-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">661.1979215943</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.271509"
                                 y3="-0.901299"
                                 z3="0.087939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.30978"
                                 y3="1.160859"
                                 z3="-0.023344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.81219"
                                 y3="-1.121102"
                                 z3="0.093792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.555246"
                                 y3="-0.173534"
                                 z3="0.024153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.112506"
                                 y3="-0.445508"
                                 z3="0.047608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.103967"
                                 y3="1.140926"
                                 z3="-0.054694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.45517"
                                 y3="-1.277281"
                                 z3="0.082463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.897474"
                                 y3="0.47988"
                                 z3="-0.000932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.49769"
                                 y3="1.337447"
                                 z3="-0.075278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.851288"
                                 y3="-1.080264"
                                 z3="0.061886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.379271"
                                 y3="0.229047"
                                 z3="-0.017374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.313065"
                                 y3="0.145353"
                                 z3="0.025095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.444035"
                                 y3="0.485929"
                                 z3="0.020873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.173547"
                                 y3="-1.505337"
                                 z3="0.110078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.440005"
                                 y3="2.011112"
                                 z3="-0.099964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.048441"
                                 y3="-2.29422"
                                 z3="0.143987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.698774"
                                 y3="1.554824"
                                 z3="-0.063991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.903234"
                                 y3="2.353417"
                                 z3="-0.136273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.525422"
                                 y3="-1.942436"
                                 z3="0.1072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.463194"
                                 y3="0.387016"
                                 z3="-0.033503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.464563"
                                 y3="0.859169"
                                 z3="0.006581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2O/c1-2-4-9(5-3-1)6-7-10-11-8-13-12-10/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,7,5,8,13,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:21ON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s5;s6;s7;s9s10;s2s3s8;s1s2;s5;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.278114 0.000000 1.475791 2.338517 0.000000 5.872375 5.044932 4.469590 0.000000 4.407829 3.781202 3.002067 1.468339 0.000000 6.696097 5.413874 5.413633 1.426575 2.548167 0.000000 6.737181 6.260221 5.269687 1.425314 2.486189 2.447423 0.000000 3.646871 2.506682 2.497650 2.538388 1.370678 3.073845 3.786131 0.000000 8.086970 6.809958 6.774041 2.462933 3.827989 1.407660 2.819314 4.478662 0.000000 8.124810 7.504052 6.663680 2.468885 3.792309 2.828499 1.410101 4.998873 2.447278 0.000000 8.724951 7.745309 7.317949 2.852878 4.320247 2.451515 2.445640 5.282729 1.417423 1.413981 0.000000 2.221471 1.423741 1.362994 3.881433 2.496601 4.528543 4.976268 1.454814 5.932625 6.285120 6.692994 0.000000 1.399523 1.320614 2.291459 6.035418 4.650845 6.581114 7.121217 3.546633 7.987823 8.441980 8.827128 2.158018 0.000000 4.142299 4.118539 2.666522 2.183989 1.099530 3.495272 2.638736 2.116006 4.646909 4.047506 4.873652 2.703616 4.712766 0.000000 6.413956 4.825895 5.284834 2.191201 2.796250 1.095499 3.446356 2.796120 2.165295 3.923912 3.438293 4.193117 6.079697 3.874672 0.000000 6.471873 6.377782 5.000446 2.180576 2.678595 3.441335 1.096986 4.049080 3.916300 2.175014 3.438849 4.998838 7.063755 2.358117 4.354950 0.000000 4.338209 2.640874 3.413503 2.841759 2.161471 2.833153 4.241418 1.094972 4.202105 5.259525 5.248466 2.144873 3.895731 3.109783 2.187206 4.733454 0.000000 8.801697 7.311807 7.564531 3.453153 4.715656 2.171210 3.914933 5.155119 1.095619 3.439786 2.180297 6.598785 8.555063 5.618791 2.487165 5.011919 4.671344 0.000000 8.858348 8.428397 7.383449 3.458013 4.660276 3.923872 2.174623 5.940295 3.441971 1.095377 2.179958 7.150560 9.292770 4.719256 5.019288 2.502107 6.289067 4.347499 0.000000 9.820333 8.807043 8.412645 3.948367 5.415675 3.442853 3.439701 6.361429 2.183637 2.181800 1.095492 7.780234 9.907872 5.947644 4.339142 4.345235 6.271727 2.512125 2.515067 0.000000 2.128202 2.176006 3.311218 7.095386 5.727789 7.574021 8.203191 4.582818 8.975379 9.515752 9.864010 3.231380 1.086734 5.796245 7.000813 8.149109 4.816810 9.487297 10.375881 10.938026 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H8N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.232407"
                                 y3="-0.863494"
                                 z3="0.00552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.253626"
                                 y3="1.193618"
                                 z3="-0.003277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.774947"
                                 y3="-1.095371"
                                 z3="0.00426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.600241"
                                 y3="-0.181632"
                                 z3="-0.00191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.155266"
                                 y3="-0.442521"
                                 z3="-0.002608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.15988"
                                 y3="1.130586"
                                 z3="0.000721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.490977"
                                 y3="-1.294335"
                                 z3="-0.003375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.8470"
                                 y3="0.492474"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.555223"
                                 y3="1.316388"
                                 z3="0.003012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.888718"
                                 y3="-1.108058"
                                 z3="-0.001131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.427582"
                                 y3="0.199214"
                                 z3="0.002307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.265343"
                                 y3="0.168763"
                                 z3="-0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.393467"
                                 y3="0.526699"
                                 z3="-0.003879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.139592"
                                 y3="-1.501776"
                                 z3="-0.004448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.503156"
                                 y3="2.007416"
                                 z3="0.000937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.075798"
                                 y3="-2.309715"
                                 z3="-0.006027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.639368"
                                 y3="1.567578"
                                 z3="0.00166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.969207"
                                 y3="2.330781"
                                 z3="0.005195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.555678"
                                 y3="-1.976974"
                                 z3="-0.001891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.512806"
                                 y3="0.348845"
                                 z3="0.003923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.410884"
                                 y3="0.908602"
                                 z3="-0.005042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8N2O/c1-2-4-9(5-3-1)6-7-10-11-8-13-12-10/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,6,7,5,8,13,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:21ON2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s5;s6;s7;s9s10;s2s3s8;s1s2;s5;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2820876 0.3012684 0.2759400</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4004 LenP2D= 13970.</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= 146 RedAO= T EigKep= 9.99D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">-569.624899402332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.544739935831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.080159466501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.713017232272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168277296441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.734583810451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021566578179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.776059626752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041475816301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.779650331925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003590705173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780171359329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000521027405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780204669111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033309781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780223095458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018426348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780228430259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005334800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780228082348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000347911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780228628735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000546387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780228649634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780228668274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780228670139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780228670240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780228670275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-569.780228670280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-569.780228670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.670840780618e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.649091257645e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.510290293185e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255266.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84532 IEndB=       84532 NGot=   939524096 MDV=   881857019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857019 LenY=   881835262</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523736 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=59177139.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 6.89D-15 1.52D-09 XBig12= 8.90D+02 2.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 6.89D-15 1.52D-09 XBig12= 1.81D+02 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 6.89D-15 1.52D-09 XBig12= 9.71D-01 1.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 6.89D-15 1.52D-09 XBig12= 5.22D-04 3.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 6.89D-15 1.52D-09 XBig12= 1.76D-07 4.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 6.89D-15 1.52D-09 XBig12= 1.38D-11 4.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.89D-15 1.52D-09 XBig12= 1.60D-15 4.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 318 with 66 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 141.39 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">259.461 -5.209 115.730 0.059 0.028 48.983</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">506.795 -2.197 266.343 0.015 -0.012 71.937</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">PT685.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 20:18:49 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.86743 -14.06739 -14.03321 -10.01076 -9.98656 -9.93195 -9.92967 -9.92800 -9.92046 -9.91982 -9.91951 -9.91948 -9.91877 -1.06858 -0.87796 -0.81208 -0.79257 -0.73541 -0.68876 -0.68214 -0.61090 -0.59309 -0.56294 -0.54913 -0.51650 -0.47794 -0.46777 -0.43843 -0.43352 -0.41587 -0.41267 -0.38644 -0.38384 -0.37573 -0.34852 -0.34708 -0.32145 -0.31944 -0.31036 -0.29345 -0.28943 -0.26760 -0.25452 -0.23974 -0.21004</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.10945 -0.06905 -0.04973 -0.02124 -0.01084 0.03532 0.08185 0.08921 0.09785 0.09890 0.11158 0.12252 0.12524 0.13069 0.15087 0.15808 0.18307 0.19410 0.20815 0.22318 0.23408 0.24074 0.24706 0.26036 0.26070 0.26990 0.27550 0.28851 0.29296 0.31084 0.31928 0.33393 0.33586 0.34431 0.34975 0.35671 0.37038 0.38024 0.38343 0.38746 0.40541 0.41297 0.42056 0.42415 0.42759 0.43109 0.45127 0.45377 0.48026 0.49029 0.50200 0.53680 0.54045 0.55612 0.56880 0.58635 0.59477 0.60661 0.60845 0.64682 0.65682 0.68886 0.69166 0.71226 0.72973 0.75810 0.83239 0.87116 0.89202 0.91308 0.92890 0.94795 0.95149 0.97474 1.02350 1.03503 1.10868 1.11668 1.14429 1.17342 1.23500 1.27857 1.29816 1.31556 1.39117 1.45846 1.48045 1.61278 22.26480 22.42218 22.44042 22.51163 22.54101 22.59668 22.65398 22.68069 22.73650 22.76739 31.43099 31.51322 41.41616</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N N C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.182741 -0.120053 -0.058424 0.484015 -0.267738 -0.372394 -0.388162 -0.278246 -0.234683 -0.233037 -0.234493 0.081449 -0.134298 0.253279 0.229399 0.235254 0.248093 0.230106 0.231677 0.233479 0.277518</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.182741 -0.120053 -0.058424 0.484015 -0.014459 -0.142996 -0.152908 -0.030153 -0.004577 -0.001360 -0.001014 0.081449 0.143221</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">6.77473644e-01 4.22161474e-01 -2.93901712e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.59460766e+02 -5.20887350e+00 1.15730141e+02 5.94994350e-02 2.79255962e-02 4.89830421e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.9829 -0.0011 -0.0008 -0.0005 2.8521 5.8911 36.2004 64.8157 76.6602</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">36.1442 64.8065 76.6563 114.4797 195.2690 250.7382 298.3193 327.1329 402.6393 469.1159 496.6576 572.5820 576.6475 615.1618 690.9146 710.5170 735.6365 774.7777 808.6653 829.0668 845.4943 846.1431 882.9479 905.0640 926.4292 949.2875 975.3056 979.5275 988.2801 993.8874 1005.8573 1025.7104 1084.7783 1167.3547 1175.1941 1193.4664 1220.8791 1230.9467 1302.5471 1324.0692 1344.9612 1387.1497 1425.0824 1447.7947 1455.0487 1489.8313 1582.4018 1609.9857 1650.5737 3106.0367 3124.2828 3129.2534 3141.5014 3151.1362 3154.5619 3168.1368 3263.9544</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">5.6667 5.5351 5.5955 3.5154 6.8188 2.4323 6.5065 5.1354 2.7680 4.7280 3.1510 4.1663 6.8524 6.4424 2.1286 2.9493 6.5605 2.0246 8.8782 1.4239 5.0296 1.2932 1.8450 11.6804 1.4651 5.6936 5.5704 1.3853 6.1574 1.2581 1.2398 2.2011 1.6183 2.1502 1.1199 1.1563 1.8456 1.5585 1.4410 1.8802 1.5181 5.8472 4.0957 2.7591 7.1635 2.5490 5.6805 5.8857 5.7915 1.0913 1.0866 1.0867 1.0915 1.0939 1.0921 1.1016 1.1011</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0044 0.0137 0.0194 0.0271 0.1532 0.0901 0.3412 0.3238 0.2644 0.6130 0.4579 0.8048 1.3425 1.4364 0.5987 0.8772 2.0918 0.7160 3.4207 0.5766 2.1184 0.5455 0.8475 5.6372 0.7408 3.0229 3.1219 0.7831 3.5433 0.7322 0.7391 1.3644 1.1220 1.7263 0.9113 0.9704 1.6208 1.3913 1.4405 1.9421 1.6180 6.6289 4.9007 3.4075 8.9357 3.3334 8.3805 8.9887 9.2963 6.2032 6.2491 6.2698 6.3468 6.3997 6.4032 6.5143 6.9114</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.9001 0.7512 0.3218 1.2971 1.4119 0.0272 1.7300 2.1859 0.0370 8.1380 10.8182 13.2858 19.7849 0.0731 40.9882 10.1971 32.9686 61.7505 20.5204 23.3011 6.1434 0.3892 5.9060 4.6440 0.0011 6.1864 34.1582 0.5772 0.8308 23.7251 31.5252 3.2328 9.0544 6.4851 2.1444 7.3660 17.3819 33.1534 1.0490 5.2055 14.6353 2.8833 21.9255 17.5171 120.5433 38.8200 6.5836 3.0776 118.5183 4.4072 6.1230 1.0751 10.2502 19.0933 24.1813 29.6015 1.4827</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.16 0.00 0.00 -0.30 0.00 0.00 0.29 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 -0.20 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.39 0.00 0.00 -0.30 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 -0.36 0.00 0.00 -0.05 0.00 0.00 -0.32 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 0.14 0.00 0.00 0.13 0.00 0.00 0.26 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 -0.29 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.24 0.00 0.00 0.23 0.00 0.00 0.21 0.00 0.00 0.45 0.00 0.00 0.32 0.13 -0.17 0.00 -0.15 -0.03 0.00 0.16 0.04 0.00 -0.02 0.13 0.00 -0.04 0.23 0.00 0.11 0.07 0.00 -0.14 0.03 0.00 -0.03 0.23 0.00 0.13 -0.08 0.00 -0.12 -0.12 0.00 0.01 -0.17 0.00 -0.01 0.11 0.00 -0.06 -0.19 0.00 -0.08 0.24 0.00 0.19 0.13 0.00 -0.25 0.08 0.00 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               <property>
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